From 2f07e74cd42f207db59a0c394521dc7b5197ab5f Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 15:02:02 +0200
Subject: [PATCH 01/57] Expose TOF microstructural size/strain broadening
 parameters

---
 .../analysis/calculators/cryspy.py            |   4 +
 .../experiment/categories/peak/tof_mixins.py  | 108 ++++++++++++++++++
 2 files changed, 112 insertions(+)

diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py
index 0671818c6..ba71fbfaa 100644
--- a/src/easydiffraction/analysis/calculators/cryspy.py
+++ b/src/easydiffraction/analysis/calculators/cryspy.py
@@ -1437,6 +1437,10 @@ def _cif_peak_section(
             'broad_lorentz_gamma_0': '_tof_profile_gamma0',
             'broad_lorentz_gamma_1': '_tof_profile_gamma1',
             'broad_lorentz_gamma_2': '_tof_profile_gamma2',
+            'broad_gauss_size_g': '_tof_profile_size_g',
+            'broad_gauss_strain_g': '_tof_profile_strain_g',
+            'broad_lorentz_size_l': '_tof_profile_size_l',
+            'broad_lorentz_strain_l': '_tof_profile_strain_l',
         }
 
         peak_tag = peak.type_info.tag
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index 2fb211cf5..9a93ae4c8 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -85,6 +85,40 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.broad_gauss_sigma_2'],
             ),
         )
+        self._broad_gauss_size_g = Parameter(
+            name='broad_gauss_size_g',
+            description='Gaussian isotropic size broadening (adds to sigma2)',
+            units='microseconds_squared_per_angstrom_squared',
+            display_handler=DisplayHandler(
+                display_units='μs²/Ų',
+                latex_units=r'$\mu\mathrm{s}^2/\mathrm{\AA}^2$',
+            ),
+            value_spec=AttributeSpec(
+                default=0.0,
+                validator=RangeValidator(),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.broad_gauss_size_g'],
+                cif_names=['_easydiffraction_peak.broad_gauss_size_g'],
+            ),
+        )
+        self._broad_gauss_strain_g = Parameter(
+            name='broad_gauss_strain_g',
+            description='Gaussian isotropic strain broadening (adds to sigma1)',
+            units='microseconds_per_angstrom',
+            display_handler=DisplayHandler(
+                display_units='μs/Å',
+                latex_units=r'$\mu\mathrm{s}/\mathrm{\AA}$',
+            ),
+            value_spec=AttributeSpec(
+                default=0.0,
+                validator=RangeValidator(),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.broad_gauss_strain_g'],
+                cif_names=['_easydiffraction_peak.broad_gauss_strain_g'],
+            ),
+        )
 
     @property
     def broad_gauss_sigma_0(self) -> Parameter:
@@ -131,6 +165,26 @@ def broad_gauss_sigma_2(self, value: float) -> None:
         """Set Gaussian broadening (instrument term) (μs²/Ų)."""
         self._broad_gauss_sigma_2.value = value
 
+    @property
+    def broad_gauss_size_g(self) -> Parameter:
+        """Gaussian isotropic size broadening, additive to σ₂ (μs²/Ų)."""
+        return self._broad_gauss_size_g
+
+    @broad_gauss_size_g.setter
+    def broad_gauss_size_g(self, value: float) -> None:
+        """Set Gaussian isotropic size broadening, additive to σ₂ (μs²/Ų)."""
+        self._broad_gauss_size_g.value = value
+
+    @property
+    def broad_gauss_strain_g(self) -> Parameter:
+        """Gaussian isotropic strain broadening, additive to σ₁ (μs/Å)."""
+        return self._broad_gauss_strain_g
+
+    @broad_gauss_strain_g.setter
+    def broad_gauss_strain_g(self, value: float) -> None:
+        """Set Gaussian isotropic strain broadening, additive to σ₁ (μs/Å)."""
+        self._broad_gauss_strain_g.value = value
+
 
 class TofLorentzianBroadeningMixin:
     """TOF Lorentzian broadening parameters γ₀, γ₁, γ₂."""
@@ -190,6 +244,40 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.broad_lorentz_gamma_2'],
             ),
         )
+        self._broad_lorentz_size_l = Parameter(
+            name='broad_lorentz_size_l',
+            description='Lorentzian isotropic size broadening (adds to gamma2)',
+            units='microseconds_squared_per_angstrom_squared',
+            display_handler=DisplayHandler(
+                display_units='μs²/Ų',
+                latex_units=r'$\mu\mathrm{s}^2/\mathrm{\AA}^2$',
+            ),
+            value_spec=AttributeSpec(
+                default=0.0,
+                validator=RangeValidator(),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.broad_lorentz_size_l'],
+                cif_names=['_easydiffraction_peak.broad_lorentz_size_l'],
+            ),
+        )
+        self._broad_lorentz_strain_l = Parameter(
+            name='broad_lorentz_strain_l',
+            description='Lorentzian isotropic strain broadening (adds to gamma1)',
+            units='microseconds_per_angstrom',
+            display_handler=DisplayHandler(
+                display_units='μs/Å',
+                latex_units=r'$\mu\mathrm{s}/\mathrm{\AA}$',
+            ),
+            value_spec=AttributeSpec(
+                default=0.0,
+                validator=RangeValidator(),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.broad_lorentz_strain_l'],
+                cif_names=['_easydiffraction_peak.broad_lorentz_strain_l'],
+            ),
+        )
 
     @property
     def broad_lorentz_gamma_0(self) -> Parameter:
@@ -240,6 +328,26 @@ def broad_lorentz_gamma_2(self, value: float) -> None:
         """
         self._broad_lorentz_gamma_2.value = value
 
+    @property
+    def broad_lorentz_size_l(self) -> Parameter:
+        """Lorentzian isotropic size broadening, additive to γ₂ (μs²/Ų)."""
+        return self._broad_lorentz_size_l
+
+    @broad_lorentz_size_l.setter
+    def broad_lorentz_size_l(self, value: float) -> None:
+        """Set Lorentzian isotropic size broadening, additive to γ₂ (μs²/Ų)."""
+        self._broad_lorentz_size_l.value = value
+
+    @property
+    def broad_lorentz_strain_l(self) -> Parameter:
+        """Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å)."""
+        return self._broad_lorentz_strain_l
+
+    @broad_lorentz_strain_l.setter
+    def broad_lorentz_strain_l(self, value: float) -> None:
+        """Set Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å)."""
+        self._broad_lorentz_strain_l.value = value
+
 
 class TofBackToBackExponentialMixin:
     """

From 2d352f5fff0f34cd3579965929fe773c34d3b060 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 15:18:37 +0200
Subject: [PATCH 02/57] Add TOF size/strain verification example (known issue)

---
 .../arg_si.bac                                |  561 ++
 .../arg_si.dat                                | 1402 ++++
 .../arg_si.pcr                                |   64 +
 .../arg_si.prf                                | 6074 +++++++++++++++++
 .../arg_si.sum                                |  176 +
 docs/docs/verification/index.md               |    6 +
 ..._Si_jorgensen-von-dreele-size-strain.ipynb |  328 +
 ...tof_Si_jorgensen-von-dreele-size-strain.py |  199 +
 docs/mkdocs.yml                               |    1 +
 9 files changed, 8811 insertions(+)
 create mode 100644 docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.bac
 create mode 100644 docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.dat
 create mode 100644 docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr
 create mode 100644 docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf
 create mode 100644 docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum
 create mode 100644 docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
 create mode 100644 docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py

diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.bac b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.bac
new file mode 100644
index 000000000..80b6032b1
--- /dev/null
+++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.bac
@@ -0,0 +1,561 @@
+     2009.187622        5.000000    30004.187500  Background of: arg_si                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
+     215     215     215     215     215     215     215     215     214     214
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diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.dat b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.dat
new file mode 100644
index 000000000..40987bc20
--- /dev/null
+++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.dat
@@ -0,0 +1,1402 @@
+ Si Std
+BANK 1  5600 1400 CONST   2000.     5.     0.     0. ALT
+  64000.  213.8  3.3  64160.  213.8  3.3  64320.  210.1  3.3  64480.  213.3  3.3
+  64640.  211.9  3.3  64800.  212.8  3.3  64960.  208.3  3.3  65120.  214.4  3.3
+  65280.  217.0  3.3  65440.  220.6  3.4  65600.  216.2  3.3  65760.  214.3  3.3
+  65920.  218.5  3.4  66080.  217.8  3.4  66240.  214.5  3.3  66400.  214.9  3.3
+  66560.  215.1  3.3  66720.  220.2  3.4  66880.  221.8  3.4  67040.  220.5  3.4
+  67200.  224.8  3.4  67360.  227.5  3.5  67520.  216.7  3.4  67680.  213.3  3.4
+  67840.  215.6  3.4  68000.  224.9  3.4  68160.  226.4  3.5  68320.  235.6  3.5
+  68480.  218.7  3.4  68640.  220.7  3.4  68800.  225.7  3.5  68960.  221.0  3.4
+  69120.  215.9  3.4  69280.  216.0  3.4  69440.  218.5  3.4  69600.  226.7  3.5
+  69760.  226.1  3.5  69920.  229.0  3.5  70080.  220.4  3.4  70240.  219.7  3.4
+  70400.  224.6  3.5  70560.  216.0  3.4  70720.  221.4  3.5  70880.  214.5  3.4
+  71040.  209.0  3.4  71200.  220.7  3.5  71360.  215.0  3.4  71520.  216.3  3.4
+  71680.  207.5  3.4  71840.  206.8  3.4  72000.  216.7  3.5  72160.  202.1  3.3
+  72320.  208.9  3.4  72480.  216.0  3.5  72640.  210.7  3.4  72800.  206.2  3.4
+  72960.  225.4  3.5  73120.  222.2  3.5  73280.  219.0  3.5  73440.  217.0  3.5
+  73600.  216.1  3.5  73760.  208.8  3.4  73920.  223.2  3.5  74080.  216.5  3.5
+  74240.  221.3  3.5  74400.  216.1  3.5  74560.  209.5  3.4  74720.  218.1  3.5
+  74880.  245.6  3.7  75040.  244.2  3.7  75200.  241.4  3.7  75360.  259.1  3.8
+  75520.  232.9  3.6  75680.  227.8  3.6  75840.  226.8  3.6  76000.  230.4  3.6
+  76160.  224.0  3.6  76320.  226.3  3.6  76480.  218.9  3.6  76640.  214.4  3.5
+  76800.  216.1  3.5  76960.  218.6  3.6  77120.  228.0  3.6  77280.  221.5  3.6
+  77440.  236.4  3.7  77600.  223.8  3.6  77760.  214.3  3.5  77920.  212.4  3.5
+  78080.  236.3  3.7  78240.  229.4  3.7  78400.  216.4  3.6  78560.  236.0  3.7
+  78720.  228.8  3.7  78880.  220.3  3.6  79040.  215.2  3.6  79200.  215.3  3.6
+  79360.  221.5  3.6  79520.  215.9  3.6  79680.  247.2  3.8  79840.  252.4  3.9
+  80000.  223.3  3.7  80160.  219.3  3.6  80320.  213.1  3.6  80480.  235.9  3.8
+  80640.  228.2  3.7  80800.  209.0  3.6  80960.  217.8  3.6  81120.  205.4  3.5
+  81280.  208.3  3.6  81440.  207.1  3.5  81600.  219.5  3.7  81760.  257.3  4.0
+  81920.  243.2  3.9  82080.  232.1  3.8  82240.  270.4  4.1  82400.  257.0  4.0
+  82560.  218.6  3.7  82720.  212.7  3.6  82880.  209.4  3.6  83040.  231.1  3.8
+  83200.  233.1  3.8  83360.  220.4  3.7  83520.  205.6  3.6  83680.  205.0  3.6
+  83840.  200.0  3.5  84000.  199.7  3.5  84160.  200.1  3.5  84320.  197.0  3.5
+  84480.  213.2  3.7  84640.  212.0  3.7  84800.  204.6  3.6  84960.  213.4  3.7
+  85120.  223.5  3.8  85280.  206.0  3.6  85440.  203.4  3.6  85600.  204.3  3.6
+  85760.  202.3  3.6  85920.  237.1  3.9  86080.  253.6  4.0  86240.  229.2  3.8
+  86400.  221.1  3.8  86560.  260.0  4.1  86720.  242.1  4.0  86880.  221.9  3.8
+  87040.  214.0  3.7  87200.  212.8  3.7  87360.  211.6  3.7  87520.  249.5  4.0
+  87680.  251.7  4.1  87840.  226.2  3.9  88000.  234.5  3.9  88160.  307.1  4.5
+  88320.  284.1  4.3  88480.  237.4  4.0  88640.  221.3  3.8  88800.  221.7  3.8
+  88960.  216.5  3.8  89120.  233.3  3.9  89280.  248.6  4.1  89440.  223.2  3.9
+  89600.  212.5  3.8  89760.  223.2  3.9  89920.  239.4  4.0  90080.  218.4  3.8
+  90240.  203.6  3.7  90400.  205.0  3.7  90560.  201.5  3.7  90720.  206.2  3.7
+  90880.  236.5  4.0  91040.  266.1  4.3  91200.  235.3  4.0  91360.  217.4  3.9
+  91520.  262.3  4.2  91680.  326.7  4.7  91840.  255.4  4.2  92000.  223.3  3.9
+  92160.  218.3  3.9  92320.  201.4  3.7  92480.  200.4  3.7  92640.  209.0  3.8
+  92800.  264.3  4.3  92960.  248.2  4.2  93120.  218.4  3.9  93280.  205.8  3.8
+  93440.  207.5  3.8  93600.  206.7  3.8  93760.  202.8  3.8  93920.  197.1  3.7
+  94080.  192.9  3.7  94240.  192.2  3.7  94400.  188.6  3.7  94560.  192.8  3.7
+  94720.  211.1  3.9  94880.  219.2  4.0  95040.  198.2  3.8  95200.  194.0  3.8
+  95360.  205.1  3.9  95520.  264.1  4.4  95680.  253.2  4.3  95840.  219.6  4.0
+  96000.  200.5  3.8  96160.  197.4  3.8  96320.  191.2  3.8  96480.  194.6  3.8
+  96640.  190.5  3.8  96800.  266.0  4.4  96960.  294.6  4.7  97120.  241.3  4.2
+  97280.  216.7  4.0  97440.  202.3  3.9  97600.  222.1  4.1  97760.  244.1  4.3
+  97920.  216.2  4.0  98080.  203.6  3.9  98240.  201.3  3.9  98400.  196.0  3.9
+  98560.  196.2  3.9  98720.  190.7  3.8  98880.  199.8  3.9  99040.  280.0  4.6
+  99200.  313.2  4.9  99360.  250.5  4.4  99520.  227.4  4.2  99680.  209.2  4.0
+  99840.  222.8  4.1 100000.  297.9  4.8 100160.  277.9  4.6 100320.  227.6  4.2
+ 100480.  208.0  4.0 100640.  201.1  4.0 100800.  193.2  3.9 100960.  189.0  3.8
+ 101120.  187.4  3.8 101280.  182.4  3.8 101440.  208.8  4.1 101600.  212.6  4.1
+ 101760.  203.9  4.0 101920.  189.5  3.9 102080.  186.8  3.9 102240.  190.7  3.9
+ 102400.  230.1  4.3 102560.  244.8  4.4 102720.  226.3  4.3 102880.  204.9  4.1
+ 103040.  196.7  4.0 103200.  189.3  3.9 103360.  187.3  3.9 103520.  193.4  4.0
+ 103680.  192.2  4.0 103840.  199.1  4.0 104000.  259.8  4.6 104160.  334.0  5.2
+ 104320.  284.9  4.8 104480.  226.9  4.3 104640.  203.4  4.1 104800.  201.0  4.1
+ 104960.  240.9  4.5 105120.  389.1  5.7 105280.  382.5  5.6 105440.  261.6  4.7
+ 105600.  224.2  4.3 105760.  210.3  4.2 105920.  206.5  4.2 106080.  197.3  4.1
+ 106240.  190.9  4.0 106400.  188.6  4.0 106560.  188.7  4.0 106720.  209.7  4.2
+ 106880.  267.4  4.8 107040.  264.1  4.7 107200.  218.0  4.3 107360.  200.1  4.1
+ 107520.  195.7  4.1 107680.  193.3  4.1 107840.  203.8  4.2 108000.  271.5  4.8
+ 108160.  280.8  4.9 108320.  229.9  4.5 108480.  199.1  4.1 108640.  195.0  4.1
+ 108800.  188.9  4.1 108960.  185.3  4.0 109120.  187.3  4.0 109280.  179.2  3.9
+ 109440.  180.1  4.0 109600.  190.5  4.1 109760.  211.5  4.3 109920.  305.2  5.2
+ 110080.  313.1  5.3 110240.  241.7  4.6 110400.  202.9  4.2 110560.  201.9  4.2
+ 110720.  195.7  4.2 110880.  192.7  4.1 111040.  277.4  5.0 111200.  387.0  5.9
+ 111360.  317.1  5.3 111520.  236.8  4.6 111680.  212.9  4.4 111840.  198.3  4.2
+ 112000.  192.7  4.2 112160.  188.6  4.1 112320.  180.1  4.0 112480.  187.2  4.1
+ 112640.  180.1  4.0 112800.  178.3  4.0 112960.  179.4  4.0 113120.  274.8  5.0
+ 113280.  442.3  6.4 113440.  383.1  5.9 113600.  275.5  5.0 113760.  222.3  4.5
+ 113920.  200.5  4.3 114080.  187.8  4.2 114240.  179.6  4.1 114400.  198.2  4.3
+ 114560.  227.5  4.6 114720.  227.4  4.6 114880.  197.8  4.3 115040.  185.8  4.2
+ 115200.  179.8  4.1 115360.  173.9  4.0 115520.  170.3  4.0 115680.  167.9  4.0
+ 115840.  166.6  4.0 116000.  161.1  3.9 116160.  160.6  3.9 116320.  161.0  3.9
+ 116480.  169.9  4.0 116640.  178.0  4.1 116800.  236.4  4.7 116960.  313.8  5.5
+ 117120.  255.7  4.9 117280.  209.4  4.5 117440.  189.1  4.3 117600.  183.0  4.2
+ 117760.  177.8  4.1 117920.  176.5  4.1 118080.  196.1  4.3 118240.  322.6  5.6
+ 118400.  452.4  6.6 118560.  358.6  5.9 118720.  258.8  5.0 118880.  224.3  4.7
+ 119040.  198.0  4.4 119200.  196.3  4.4 119360.  180.6  4.2 119520.  172.6  4.1
+ 119680.  172.4  4.1 119840.  169.3  4.1 120000.  179.0  4.2 120160.  171.2  4.1
+ 120320.  172.3  4.1 120480.  167.1  4.1 120640.  174.0  4.2 120800.  257.3  5.1
+ 120960.  337.1  5.8 121120.  264.5  5.1 121280.  212.7  4.6 121440.  197.3  4.4
+ 121600.  179.8  4.2 121760.  175.5  4.2 121920.  185.0  4.3 122080.  171.8  4.2
+ 122240.  158.9  4.0 122400.  166.8  4.1 122560.  173.2  4.2 122720.  176.7  4.2
+ 122880.  174.9  4.2 123040.  165.9  4.1 123200.  165.9  4.1 123360.  168.5  4.1
+ 123520.  173.8  4.2 123680.  168.9  4.1 123840.  172.5  4.2 124000.  169.5  4.2
+ 124160.  167.2  4.1 124320.  179.8  4.3 124480.  173.0  4.2 124640.  171.3  4.2
+ 124800.  170.0  4.2 124960.  180.0  4.3 125120.  215.9  4.7 125280.  375.6  6.2
+ 125440.  446.9  6.8 125600.  338.4  5.9 125760.  249.9  5.1 125920.  216.7  4.7
+ 126080.  195.8  4.5 126240.  191.2  4.5 126400.  182.3  4.4 126560.  176.7  4.3
+ 126720.  183.7  4.4 126880.  231.9  4.9 127040.  501.1  7.3 127200.  778.7  9.1
+ 127360.  596.7  7.9 127520.  383.4  6.4 127680.  283.9  5.5 127840.  240.9  5.0
+ 128000.  221.4  4.8 128160.  201.9  4.6 128320.  196.7  4.6 128480.  185.7  4.4
+ 128640.  179.8  4.4 128800.  185.2  4.4 128960.  161.5  4.2 129120.  165.2  4.2
+ 129280.  173.0  4.3 129440.  167.5  4.2 129600.  167.5  4.2 129760.  163.6  4.2
+ 129920.  162.3  4.2 130080.  203.3  4.7 130240.  381.5  6.4 130400.  505.4  7.4
+ 130560.  386.5  6.4 130720.  281.4  5.5 130880.  233.8  5.0 131040.  210.8  4.8
+ 131200.  195.0  4.6 131360.  184.2  4.5 131520.  176.4  4.4 131680.  180.7  4.4
+ 131840.  176.3  4.4 132000.  176.1  4.4 132160.  235.1  5.1 132320.  377.9  6.4
+ 132480.  386.7  6.5 132640.  294.7  5.7 132800.  229.4  5.0 132960.  204.8  4.7
+ 133120.  189.2  4.5 133280.  187.7  4.5 133440.  171.1  4.3 133600.  175.7  4.4
+ 133760.  169.8  4.3 133920.  162.9  4.2 134080.  175.8  4.4 134240.  161.7  4.2
+ 134400.  162.2  4.2 134560.  166.0  4.3 134720.  157.0  4.2 134880.  154.9  4.1
+ 135040.  163.4  4.3 135200.  159.6  4.2 135360.  160.0  4.2 135520.  171.7  4.4
+ 135680.  188.6  4.6 135840.  327.3  6.0 136000.  434.5  7.0 136160.  357.0  6.3
+ 136320.  265.5  5.4 136480.  212.7  4.9 136640.  200.0  4.7 136800.  180.4  4.5
+ 136960.  176.3  4.4 137120.  175.8  4.4 137280.  157.0  4.2 137440.  159.0  4.2
+ 137600.  165.2  4.3 137760.  162.6  4.3 137920.  176.2  4.4 138080.  266.7  5.5
+ 138240.  437.0  7.0 138400.  429.9  7.0 138560.  295.7  5.8 138720.  239.1  5.2
+ 138880.  202.8  4.8 139040.  180.4  4.5 139200.  179.0  4.5 139360.  171.2  4.4
+ 139520.  161.7  4.3 139680.  165.4  4.3 139840.  156.6  4.2 140000.  160.0  4.3
+ 140160.  162.1  4.3 140320.  147.9  4.1 140480.  158.9  4.2 140640.  151.0  4.1
+ 140800.  162.5  4.3 140960.  150.5  4.1 141120.  153.1  4.2 141280.  148.4  4.1
+ 141440.  159.8  4.3 141600.  165.6  4.3 141760.  167.1  4.4 141920.  166.0  4.4
+ 142080.  214.5  5.0 142240.  453.8  7.2 142400.  648.9  8.6 142560.  551.9  8.0
+ 142720.  380.4  6.6 142880.  284.7  5.7 143040.  231.5  5.2 143200.  210.0  4.9
+ 143360.  191.9  4.7 143520.  190.3  4.7 143680.  177.7  4.5 143840.  168.4  4.4
+ 144000.  162.1  4.3 144160.  162.0  4.3 144320.  162.1  4.3 144480.  162.1  4.3
+ 144640.  170.1  4.4 144800.  245.9  5.3 144960.  452.3  7.2 145120.  512.4  7.7
+ 145280.  372.4  6.6 145440.  275.5  5.6 145600.  222.0  5.1 145760.  205.7  4.9
+ 145920.  187.2  4.7 146080.  180.2  4.6 146240.  176.6  4.5 146400.  162.2  4.3
+ 146560.  152.7  4.2 146720.  156.7  4.3 146880.  156.4  4.3 147040.  154.4  4.2
+ 147200.  148.9  4.2 147360.  151.0  4.2 147520.  157.3  4.3 147680.  155.1  4.3
+ 147840.  147.4  4.2 148000.  147.6  4.2 148160.  153.4  4.2 148320.  145.8  4.1
+ 148480.  148.0  4.2 148640.  156.1  4.3 148800.  154.0  4.3 148960.  152.7  4.2
+ 149120.  156.1  4.3 149280.  147.2  4.2 149440.  188.7  4.7 149600.  345.8  6.4
+ 149760.  585.9  8.3 149920.  607.8  8.5 150080.  414.3  7.0 150240.  309.2  6.0
+ 150400.  247.3  5.4 150560.  218.5  5.1 150720.  196.1  4.8 150880.  181.1  4.6
+ 151040.  177.2  4.6 151200.  156.1  4.3 151360.  164.1  4.4 151520.  148.0  4.2
+ 151680.  154.6  4.3 151840.  151.3  4.2 152000.  157.2  4.3 152160.  154.0  4.3
+ 152320.  155.7  4.3 152480.  175.8  4.6 152640.  314.3  6.1 152800.  680.9  9.0
+ 152960.  812.7  9.8 153120.  614.2  8.5 153280.  412.7  7.0 153440.  317.0  6.1
+ 153600.  257.1  5.5 153760.  220.8  5.1 153920.  202.4  4.9 154080.  188.9  4.7
+ 154240.  186.1  4.7 154400.  179.5  4.6 154560.  157.5  4.3 154720.  159.9  4.4
+ 154880.  159.2  4.4 155040.  155.1  4.3 155200.  148.0  4.2 155360.  151.0  4.2
+ 155520.  146.0  4.2 155680.  149.9  4.2 155840.  143.4  4.1 156000.  147.4  4.2
+ 156160.  152.3  4.3 156320.  150.0  4.2 156480.  148.4  4.2 156640.  147.4  4.2
+ 156800.  146.6  4.2 156960.  140.0  4.1 157120.  148.6  4.2 157280.  141.0  4.1
+ 157440.  140.2  4.1 157600.  152.0  4.3 157760.  143.9  4.1 157920.  141.3  4.1
+ 158080.  155.6  4.3 158240.  203.6  4.9 158400.  334.4  6.3 158560.  397.3  6.9
+ 158720.  327.1  6.3 158880.  254.5  5.5 159040.  221.9  5.2 159200.  197.5  4.9
+ 159360.  168.8  4.5 159520.  174.3  4.6 159680.  173.5  4.6 159840.  158.5  4.4
+ 160000.  156.7  4.3 160160.  156.8  4.3 160320.  148.9  4.2 160480.  158.0  4.4
+ 160640.  145.7  4.2 160800.  154.9  4.3 160960.  143.2  4.1 161120.  148.4  4.2
+ 161280.  150.0  4.2 161440.  155.4  4.3 161600.  142.2  4.1 161760.  158.0  4.4
+ 161920.  192.7  4.8 162080.  252.4  5.5 162240.  296.7  6.0 162400.  259.9  5.6
+ 162560.  220.0  5.1 162720.  194.2  4.8 162880.  174.5  4.6 163040.  171.5  4.5
+ 163200.  160.3  4.4 163360.  160.0  4.4 163520.  167.5  4.5 163680.  151.6  4.3
+ 163840.  157.4  4.4 164000.  150.9  4.3 164160.  150.9  4.3 164320.  145.5  4.2
+ 164480.  147.3  4.2 164640.  149.0  4.2 164800.  149.1  4.2 164960.  151.2  4.3
+ 165120.  146.6  4.2 165280.  152.0  4.3 165440.  141.3  4.1 165600.  141.9  4.1
+ 165760.  145.3  4.2 165920.  146.8  4.2 166080.  137.9  4.1 166240.  146.6  4.2
+ 166400.  146.0  4.2 166560.  146.5  4.2 166720.  145.9  4.2 166880.  141.2  4.1
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+ 933120.  198.4 59.8 933280.  234.7 65.1 933440.  108.4 44.3 933600.   90.4 40.4
+ 933760.  253.4 67.7 933920.   90.6 40.5 934080.  163.2 54.4 934240.  163.3 54.4
+ 934400.  181.7 57.4 934560.  218.2 63.0 934720.  272.9 70.5 934880.  182.1 57.6
+ 935040.  200.5 60.5 935200.  182.4 57.7 935360.  182.6 57.7 935520.  182.7 57.8
+ 935680.  256.0 68.4 935840.  219.7 63.4 936000.  146.6 51.8 936160.  201.7 60.8
+ 936320.  238.6 66.2 936480.  238.8 66.2 936640.  183.8 58.1 936800.  165.6 55.2
+ 936960.  368.3 82.4 937120.  147.4 52.1 937280.  221.4 63.9 937440.  110.8 45.2
+ 937600.  129.3 48.9 937760.   92.5 41.4 937920.  240.6 66.7 938080.  203.8 61.4
+ 938240.  148.3 52.4 938400.  241.2 66.9 938560.  111.4 45.5 938720.  241.7 67.0
+ 938880.   74.4 37.2 939040.  186.2 58.9 939200.  186.4 58.9 939360.  242.5 67.3
+ 939520.  317.4 77.0 939680.  373.7 83.6 939840.  149.6 52.9 940000.  149.7 52.9
+ 940160.   93.7 41.9 940320.  262.5 70.1 940480.  168.9 56.3 940640.  431.9 90.1
+ 940800.  206.8 62.3 940960.  188.1 59.5 941120.  207.1 62.4 941280.  245.0 67.9
+ 941440.  245.2 68.0 941600.  169.9 56.6 941760.  151.1 53.4 941920.  113.4 46.3
+ 942080.  208.2 62.8 942240.  265.1 70.9 942400.  227.5 65.7 942560.  284.6 73.5
+ 942720.  227.9 65.8 942880.  171.0 57.0 943040.  342.4 80.7 943200.  323.6 78.5
+ 943360.  209.6 63.2 943520.  114.4 46.7 943680.  229.0 66.1 943840.  267.4 71.5
+ 944000.  229.4 66.2 944160.  248.7 69.0 944320.  248.9 69.0 944480.  115.0 46.9
+ 944640.  306.9 76.7 944800.  211.2 63.7 944960.  211.4 63.7 945120.  192.3 60.8
+ 945280.  231.0 66.7 945440.  115.6 47.2 945600.  289.2 74.7 945760.  173.7 57.9
+ 945920.  212.4 64.1 946080.  251.3 69.7 946240.  232.1 67.0 946400.  193.6 61.2
+ 946560.  290.7 75.0 946720.  155.2 54.9 946880.   77.6 38.8 947040.  252.6 70.0
+ 947200.  272.2 72.7 947360.  291.9 75.4 947520.  292.1 75.4 947680.  292.4 75.5
+ 947840.  253.6 70.3 948000.  312.4 78.1 948160.  371.3 85.2 948320.  136.9 51.7
+ 948480.  371.9 85.3 948640.  137.1 51.8 948800.  176.5 58.8 948960.  235.5 68.0
+ 949120.  255.3 70.8 949280.  118.0 48.2 949440.  295.1 76.2 949600.  216.6 65.3
+ 949760.  118.2 48.3 949920.  118.3 48.3 950080.  177.7 59.2 950240.  197.6 62.5
+ 950400.  138.4 52.3 950560.  237.5 68.6 950720.  237.7 68.6 950880.  257.7 71.5
+ 951040.  238.1 68.7 951200.  337.6 81.9 951360.  298.1 77.0 951520.  278.5 74.4
+ 951680.  298.6 77.1 951840.  278.9 74.5 952000.  239.3 69.1 952160.  219.5 66.2
+ 952320.  219.7 66.2 952480.  219.9 66.3 952640.  220.1 66.4 952800.  260.3 72.2
+ 952960.  220.5 66.5 953120.  180.5 60.2 953280.  200.8 63.5 953440.  241.1 69.6
+ 953600.  160.9 56.9 953760.  221.4 66.8 953920.  282.0 75.4 954080.  221.8 66.9
+ 954240.  221.9 66.9 954400.  302.9 78.2 954560.  283.0 75.6 954720.  202.3 64.0
+ 954880.  242.9 70.1 955040.  182.4 60.8 955200.  162.2 57.4 955360.  203.0 64.2
+ 955520.  101.6 45.4 955680.  162.6 57.5 955840.  305.2 78.8 956000.  305.5 78.9
+ 956160.  265.0 73.5 956320.  122.4 50.0 956480.   81.7 40.8 956640.  306.5 79.1
+ 956800.  245.4 70.8 956960.  307.0 79.3 957120.  286.8 76.6 957280.  164.0 58.0
+ 957440.  184.7 61.6 957600.  225.9 68.1 957760.  185.0 61.7 957920.  288.0 77.0
+ 958080.  205.9 65.1 958240.  185.4 61.8 958400.  247.5 71.4 958560.  206.4 65.3
+ 958720.  247.9 71.6 958880.  227.4 68.6 959040.  165.5 58.5 959200.  186.4 62.1
+ 959360.  269.4 74.7 959520.  186.7 62.2 959680.  166.1 58.7 959840.  249.3 72.0
diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr
new file mode 100644
index 000000000..2bfea5385
--- /dev/null
+++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr
@@ -0,0 +1,64 @@
+COMM  Backscattering Bank (2theta= 144.845)  Si- Argonne
+! Current global Chi2 (Bragg contrib.) =      7.991    
+! Files => DAT-file: arg_si.dat,  PCR-file: arg_si
+!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
+  -1   9   1  -4   2   0   0   0   0   0   0   0   0   0   0   1   0   0   1
+!
+!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
+   2   2   1   0   1   0   4   0   0   2  12   1   1   1   2   0   0
+!
+!  Bkpos        Wdt    Iabscor for Pattern#  1
+    7000.000    8.20     2
+!NCY  Eps  R_at  R_an  R_pr  R_gl    TOF-min      <Step>       TOF-max 
+ 15  0.05  1.00  1.00  1.00  1.00    2000.0000      5.0000  29995.0000
+!
+! Excluded regions (LowT  HighT) for Pattern#  1
+     1000.10     2000.00
+    29999.00    40000.00
+! 
+!
+       0    !Number of refined parameters
+!
+!    Zero       Code      Dtt1      Code       Dtt2     Code  Dtt_1overd    Code  2ThetaBank  -> Patt#  1
+    -9.18766    0.00  7476.91016    0.00    -1.54000    0.00     0.00000    0.00   144.845
+!
+!   Background coefficients/codes  for Pattern#  1  (Fourier cosine series, up to 18 coefficients)
+     152.737       1.429      37.243      12.115      19.181       3.348
+        0.00        0.00        0.00        0.00        0.00        0.00
+       8.737       0.000       0.000       0.000       0.000       0.000
+        0.00        0.00        0.00        0.00        0.00        0.00
+       0.000       0.000       0.000       0.000       0.000       0.000
+        0.00        0.00        0.00        0.00        0.00        0.00
+!-------------------------------------------------------------------------------
+!  Data for PHASE number:   1  ==> Current R_Bragg for Pattern#  1:   2.0413
+!-------------------------------------------------------------------------------
+Standard-Si
+!
+!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth       ATZ    Nvk Npr More
+   1   0   0 0.0 0.0 1.0   0   0   0   0   0     129420.289   0   9   0
+!
+!
+F d -3 m                 <--Space group symbol
+!Atom   Typ       X        Y        Z     Biso       Occ     In Fin N_t Spc /Codes
+Si     SI      0.12500  0.12500  0.12500  0.52448   1.00000   0   0   0    0  # color green conn Si Si 0 2.5
+                  0.00     0.00     0.00     0.00      0.00
+!-------> Profile Parameters for Pattern #   1  ----> Phase #   1
+!  Scale          Extinc       Bov      Str1      Str2      Str3    Strain-Mode
+ 0.6750847        0.0000    0.0000    0.0000    0.0000    0.0000         0
+       0.00000      0.00      0.00      0.00      0.00      0.00
+!      Sigma-2       Sigma-1       Sigma-0       Sigma-Q   Iso-GStrain     Iso-GSize     Ani-LSize   Size-Model
+       20.0000       38.0419        3.5544        0.0000        0.0000        0.0000        0.0000       0
+          0.00          0.00          0.00          0.00          0.00          0.00          0.00
+!      Gamma-2       Gamma-1       Gamma-0   Iso-LorStrain   Iso-LorSize
+        2.0000        3.5430        0.0000        0.0000        0.0000
+          0.00          0.00          0.00          0.00          0.00
+!     a          b         c        alpha      beta       gamma      # Cell Info
+   5.431342   5.431342   5.431342  90.000000  90.000000  90.000000   # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15
+    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000
+!      Pref1      Pref2        alph0       beta0       alph1       beta1       alphQ       betaQ
+    0.000000    0.000000    0.000000    0.042210    0.597100    0.009460    0.000000    0.000000
+        0.00        0.00        0.00        0.00        0.00        0.00        0.00        0.00
+!Absorption correction parameters
+   0.00000    0.00   0.00000    0.00            ABS: ABSCOR1  ABSCOR2
+!  2Th1/TOF1    2Th2/TOF2  Pattern to plot
+    2000.000   29995.000       1
diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf
new file mode 100644
index 000000000..dff51774d
--- /dev/null
+++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf
@@ -0,0 +1,6074 @@
+IGOR
+WAVES     TOF,       Iobs,   Icalc,  Diff
+BEGIN
+    2000.000      213.80      219.10       -5.30
+    2005.000      213.80      216.82       -3.02
+    2010.000      210.10      216.06       -5.96
+    2015.000      213.30      217.01       -3.71
+    2020.000      211.90      217.39       -5.49
+    2025.000      212.80      216.14       -3.34
+    2030.000      208.30      218.01       -9.71
+    2035.000      214.40      223.35       -8.95
+    2040.000      217.00      223.59       -6.59
+    2045.000      220.60      220.18        0.42
+    2050.000      216.20      216.13        0.07
+    2055.000      214.30      220.24       -5.94
+    2060.000      218.50      217.09        1.41
+    2065.000      217.80      216.25        1.55
+    2070.000      214.50      214.65       -0.15
+    2075.000      214.90      217.31       -2.41
+    2080.000      215.10      218.49       -3.39
+    2085.000      220.20      224.64       -4.44
+    2090.000      221.80      216.82        4.98
+    2095.000      220.50      218.00        2.50
+    2100.000      224.80      224.53        0.27
+    2105.000      227.50      215.34       12.16
+    2110.000      216.70      213.55        3.15
+    2115.000      213.30      213.80       -0.50
+    2120.000      215.60      218.38       -2.78
+    2125.000      224.90      219.83        5.07
+    2130.000      226.40      228.57       -2.17
+    2135.000      235.60      220.42       15.18
+    2140.000      218.70      214.26        4.44
+    2145.000      220.70      219.33        1.37
+    2150.000      225.70      216.67        9.03
+    2155.000      221.00      216.44        4.56
+    2160.000      215.90      213.82        2.08
+    2165.000      216.00      214.10        1.90
+    2170.000      218.50      221.92       -3.42
+    2175.000      226.70      220.64        6.06
+    2180.000      226.10      232.64       -6.54
+    2185.000      229.00      219.08        9.92
+    2190.000      220.40      213.96        6.44
+    2195.000      219.70      223.52       -3.82
+    2200.000      224.60      219.88        4.72
+    2205.000      216.00      220.38       -4.38
+    2210.000      221.40      216.21        5.19
+    2215.000      214.50      212.16        2.34
+    2220.000      209.00      215.86       -6.86
+    2225.000      220.70      217.64        3.06
+    2230.000      215.00      217.66       -2.66
+    2235.000      216.30      219.73       -3.43
+    2240.000      207.50      212.27       -4.77
+    2245.000      206.80      213.27       -6.47
+    2250.000      216.70      221.53       -4.83
+    2255.000      202.10      215.60      -13.50
+    2260.000      208.90      216.17       -7.27
+    2265.000      216.00      213.29        2.71
+    2270.000      210.70      211.17       -0.47
+    2275.000      206.20      218.17      -11.97
+    2280.000      225.40      227.88       -2.48
+    2285.000      222.20      217.18        5.02
+    2290.000      219.00      222.95       -3.95
+    2295.000      217.00      214.00        3.00
+    2300.000      216.10      210.52        5.58
+    2305.000      208.80      214.86       -6.06
+    2310.000      223.20      219.16        4.04
+    2315.000      216.50      213.23        3.27
+    2320.000      221.30      216.74        4.56
+    2325.000      216.10      211.98        4.12
+    2330.000      209.50      210.39       -0.89
+    2335.000      218.10      220.53       -2.43
+    2340.000      245.60      239.81        5.79
+    2345.000      244.20      222.91       21.29
+    2350.000      241.40      245.32       -3.92
+    2355.000      259.10      230.98       28.12
+    2360.000      232.90      211.21       21.69
+    2365.000      227.80      211.34       16.46
+    2370.000      226.80      223.57        3.23
+    2375.000      230.40      219.05       11.35
+    2380.000      224.00      215.51        8.49
+    2385.000      226.30      221.08        5.22
+    2390.000      218.90      211.08        7.82
+    2395.000      214.40      208.59        5.81
+    2400.000      216.10      212.31        3.79
+    2405.000      218.60      222.25       -3.65
+    2410.000      228.00      214.05       13.95
+    2415.000      221.50      220.99        0.51
+    2420.000      236.40      224.22       12.18
+    2425.000      223.80      210.35       13.45
+    2430.000      214.30      208.32        5.98
+    2435.000      212.40      216.02       -3.62
+    2440.000      236.30      234.04        2.26
+    2445.000      229.40      217.53       11.87
+    2450.000      216.40      220.60       -4.20
+    2455.000      236.00      227.12        8.88
+    2460.000      228.80      210.93       17.87
+    2465.000      220.30      207.30       13.00
+    2470.000      215.20      208.81        6.39
+    2475.000      215.30      217.67       -2.37
+    2480.000      221.50      214.51        6.99
+    2485.000      215.90      220.41       -4.51
+    2490.000      247.20      255.73       -8.53
+    2495.000      252.40      228.34       24.06
+    2500.000      223.30      208.60       14.70
+    2505.000      219.30      207.25       12.05
+    2510.000      213.10      216.75       -3.65
+    2515.000      235.90      232.46        3.44
+    2520.000      228.20      214.18       14.02
+    2525.000      209.00      207.91        1.09
+    2530.000      217.80      209.05        8.75
+    2535.000      205.40      206.53       -1.13
+    2540.000      208.30      205.78        2.52
+    2545.000      207.10      207.29       -0.19
+    2550.000      219.50      227.59       -8.09
+    2555.000      257.30      257.99       -0.69
+    2560.000      243.20      223.92       19.28
+    2565.000      232.10      229.19        2.91
+    2570.000      270.40      268.47        1.93
+    2575.000      257.00      229.31       27.69
+    2580.000      218.60      207.61       10.99
+    2585.000      212.70      205.58        7.12
+    2590.000      209.40      211.57       -2.17
+    2595.000      231.10      237.94       -6.84
+    2600.000      233.10      226.45        6.65
+    2605.000      220.40      207.05       13.35
+    2610.000      205.60      204.06        1.54
+    2615.000      205.00      203.60        1.40
+    2620.000      200.00      203.41       -3.41
+    2625.000      199.70      203.35       -3.65
+    2630.000      200.10      203.66       -3.56
+    2635.000      197.00      209.01      -12.01
+    2640.000      213.20      222.03       -8.83
+    2645.000      212.00      212.18       -0.18
+    2650.000      204.60      206.44       -1.84
+    2655.000      213.40      218.37       -4.97
+    2660.000      223.50      218.72        4.78
+    2665.000      206.00      205.98        0.02
+    2670.000      203.40      203.23        0.17
+    2675.000      204.30      203.55        0.75
+    2680.000      202.30      212.28       -9.98
+    2685.000      237.10      250.16      -13.06
+    2690.000      253.60      239.84       13.76
+    2695.000      229.20      210.86       18.34
+    2700.000      221.10      221.95       -0.85
+    2705.000      260.00      247.50       12.50
+    2710.000      242.10      220.21       21.89
+    2715.000      221.90      204.56       17.34
+    2720.000      214.00      202.58       11.42
+    2725.000      212.80      203.35        9.45
+    2730.000      211.60      216.99       -5.39
+    2735.000      249.50      250.06       -0.56
+    2740.000      251.70      228.16       23.54
+    2745.000      226.20      210.66       15.54
+    2750.000      234.50      248.18      -13.68
+    2755.000      307.10      303.34        3.76
+    2760.000      284.10      241.97       42.13
+    2765.000      237.40      207.29       30.11
+    2770.000      221.30      202.21       19.09
+    2775.000      221.70      201.75       19.95
+    2780.000      216.50      207.42        9.08
+    2785.000      233.30      234.90       -1.60
+    2790.000      248.60      232.42       16.18
+    2795.000      223.20      207.94       15.26
+    2800.000      212.50      205.68        6.82
+    2805.000      223.20      223.77       -0.57
+    2810.000      239.40      222.74       16.66
+    2815.000      218.40      205.23       13.17
+    2820.000      203.60      200.57        3.03
+    2825.000      205.00      200.09        4.91
+    2830.000      201.50      200.90        0.60
+    2835.000      206.20      212.35       -6.15
+    2840.000      236.50      254.94      -18.44
+    2845.000      266.10      245.67       20.43
+    2850.000      235.30      211.57       23.73
+    2855.000      217.40      214.26        3.14
+    2860.000      262.30      280.22      -17.92
+    2865.000      326.70      302.32       24.38
+    2870.000      255.40      230.60       24.80
+    2875.000      223.30      204.20       19.10
+    2880.000      218.30      200.01       18.29
+    2885.000      201.40      199.48        1.92
+    2890.000      200.40      202.36       -1.96
+    2895.000      209.00      230.77      -21.77
+    2900.000      264.30      268.71       -4.41
+    2905.000      248.20      230.81       17.39
+    2910.000      218.40      204.17       14.23
+    2915.000      205.80      200.76        5.04
+    2920.000      207.50      207.67       -0.17
+    2925.000      206.70      207.40       -0.70
+    2930.000      202.80      199.88        2.92
+    2935.000      197.10      197.37       -0.27
+    2940.000      192.90      196.94       -4.04
+    2945.000      192.20      196.96       -4.76
+    2950.000      188.60      197.80       -9.20
+    2955.000      192.80      207.43      -14.63
+    2960.000      211.10      234.13      -23.03
+    2965.000      219.20      224.89       -5.69
+    2970.000      198.20      204.32       -6.12
+    2975.000      194.00      201.52       -7.52
+    2980.000      205.10      228.29      -23.19
+    2985.000      264.10      279.73      -15.63
+    2990.000      253.20      246.17        7.03
+    2995.000      219.60      207.89       11.71
+    3000.000      200.50      198.47        2.03
+    3005.000      197.40      196.81        0.59
+    3010.000      191.20      196.83       -5.63
+    3015.000      194.60      198.72       -4.12
+    3020.000      190.50      220.33      -29.83
+    3025.000      266.00      294.35      -28.35
+    3030.000      294.60      287.60        7.00
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+    4776.707       -688
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+   10143.228       -688
+   11713.812       -688
+   12235.086       -688
+   14348.496       -688
+   23436.811       -688
+END
+WAVES Excrg1, excl1
+BEGIN
+     2000.00       -688
+     2000.00       -688
+END
+WAVES Excrg2, excl2
+BEGIN
+    29999.00       -688
+    29995.00       -688
+END
+X Silent 1
+X DefaultFont Times
+X Display Iobs, Icalc, Diff vs TOF
+X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000)
+X SetAxis bottom  2000.00, 29995.00
+X Modify lsize(Iobs)=2
+X Modify offset(Diff)={0, -12086}
+X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415)
+X Modify mirror(left)=2, mirror(bottom)=2
+X Modify gfSize=12
+X Append excl1 vs Excrg1
+X Modify mode(excl1)=7, hbFill(excl1)=4
+X Modify rgb(excl1)=(6421,62320,64794)
+X Append excl2 vs Excrg2
+X Modify mode(excl2)=7, hbFill(excl2)=4
+X Modify rgb(excl2)=(6421,62320,64794)
+X Append tik1 vs Phase1
+X Modify mode(tik1)=1
+X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 20/06/2026/ 15:13:24.8\Z12\rStandard-Si\rChi2 =   23.83"
+X Label left "\Z14Intensity"
+X Label bottom "\Z14 TOF(in micro-seconds)"
+X TileWindows/O=1/C
+X ShowInfo
+X | Title of data set:   Backscattering Bank (2theta= 144.845)  Si- Argonne
+X | Date of run: 20/06/2026 / 15:13:24.8
+X Beep
+X Beep
diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum
new file mode 100644
index 000000000..09a02f93d
--- /dev/null
+++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum
@@ -0,0 +1,176 @@
+
+
+        **********************************************************
+        ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) **
+        **********************************************************
+                       M U L T I -- P A T T E R N                 
+            Rietveld, Profile Matching & Integrated Intensity     
+                 Refinement of X-ray and/or Neutron Data
+
+
+    Date: 20/06/2026  Time: 15:13:24.535                              
+
+ => PCR file code: arg_si
+ => DAT file code: arg_si               -> Relative contribution: 1.0000                                                            
+ => Title:  Backscattering Bank (2theta= 144.845)  Si- Argonne
+
+ ==> CONDITIONS OF THIS RUN FOR PATTERN No.:  1
+
+ => Global Refinement of neutron powder data                                                                                        
+ => Neutron Time-Of-Flight data                                                                                                     
+ => Abcisa variable is T.O.F. in microsecs
+ => The    9th default profile function was selected
+
+ => Data read from GSAS file for pattern:  1
+ => Absorption correction type: 2
+ => Base of peaks: 2.0*HW*    8.20
+ ==> T.O.F. range, and number of points:
+    TOFmin:    2000.000000  TOFmax:   29995.000000
+    No. of points:   5600
+ =>-------> Pattern#  1
+ => Crystal Structure Refinement for phase: 1
+ => The density (volumic mass) of phase 1 is:    2.329 g/cm3
+ => Scor: 3.7222
+
+ ==> RESULTS OF REFINEMENT:
+
+
+ => No. of fitted parameters:    0
+
+
+------------------------------------------------------------------------------
+ => Phase No.  1 Standard-Si                             F d -3 m            
+------------------------------------------------------------------------------
+
+ =>  No. of reflections for pattern#:   1:   430  
+
+
+ ==> ATOM PARAMETERS:
+
+  Name      x     sx       y     sy       z      sz      B   sB   occ. socc.  Mult
+ Si      0.12500(   0)  0.12500(   0)  0.12500(   0)  0.524(  0)  1.000(  0)    8
+
+ ==> PROFILE PARAMETERS FOR PATTERN#  1
+
+ => Cell parameters      :
+                              5.43134   0.00000
+                              5.43134   0.00000
+                              5.43134   0.00000
+                             90.00000   0.00000
+                             90.00000   0.00000
+                             90.00000   0.00000
+ 
+
+ => Overall scale factor       :      0.675084710     0.000000000
+ => T.O.F. Extinction parameter:     0.000000    0.000000
+ => Overall temperature  factor:     0.000000    0.000000
+ => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 
+        20.000000    0.000000
+        38.041901    0.000000
+         3.554400    0.000000
+
+ => T.O.F. Gaussian variance Sig-Q:     0.000000    0.000000
+ => T.O.F. Isotropic Gaussian Strain parameter (G-strain):      0.00000     0.00000
+ => T.O.F. Isotropic Gaussian Size   parameter (G-size)  :      0.00000     0.00000
+ => T.O.F. Anisotropic Lorentzian  Size  parameter (Ani-LorSize):      0.00000     0.00000
+ => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 
+         2.000000    0.000000
+         3.543000    0.000000
+         0.000000    0.000000
+
+ => T.O.F. Lorentzian strain and size parameters (LStr,LSiz): 
+         0.000000    0.000000
+         0.000000    0.000000
+
+ => Direct cell parameters: 
+        5.431342    0.000000
+        5.431342    0.000000
+        5.431342    0.000000
+       90.000000    0.000000
+       90.000000    0.000000
+       90.000000    0.000000
+
+ => Preferred orientation parameters: 
+         0.000000    0.000000
+         0.000000    0.000000
+
+ => T.O.F. Peak shape parameter alpha0,beta0,beta1,alphaQ,betaQ: 
+        0.000000    0.000000    0.042210
+        0.000000    0.597100    0.000000
+        0.009460    0.000000    0.000000
+        0.000000    0.000000    0.000000
+
+
+ => Absorption parameters: 
+                              0.00000       0.00000    
+                              0.00000       0.00000    
+
+
+
+ ==> GLOBAL PARAMETERS FOR PATTERN#  1
+
+
+ => Zero-point:    -9.1877    0.0000
+ => Cosine Fourier Background Parameters ==>
+                               152.74      0.0000    
+                               1.4290      0.0000    
+                               37.243      0.0000    
+                               12.115      0.0000    
+                               19.181      0.0000    
+                               3.3480      0.0000    
+                               8.7370      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+                               0.0000      0.0000    
+ 
+
+ => T.O.F.- dtt1       (    TOFo=dtt1*dsp     ):   7476.91      0.00
+ => T.O.F.- dtt2       (TOF=TOFo+dtt2*dsp*dsp ):     -1.54      0.00
+ => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp):      0.00      0.00
+
+ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN:  1
+
+  => Cycle:  1 => MaxCycle: 15
+ => N-P+C:  5600
+ =>  R-factors (not corrected for background) for Pattern:  1
+ => Rp:  23.9     Rwp:  17.9     Rexp:    3.66 Chi2:  23.8      L.S. refinement
+ => Conventional Rietveld R-factors for Pattern:  1
+ => Rp:  54.2     Rwp:  34.8     Rexp:    7.13 Chi2:  23.8    
+ => Deviance:  0.196E+06     Dev*  :   35.05    
+ => DW-Stat.:    0.2444     DW-exp:     1.9171
+ => N-sigma of the GoF:     1208.225
+
+ ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN:  1
+
+ => N-P+C:  2420
+ =>  R-factors (not corrected for background) for Pattern:  1
+ => Rp:  28.4     Rwp:  18.5     Rexp:    2.53 Chi2:  53.4      L.S. refinement
+ => Conventional Rietveld R-factors for Pattern:  1
+ => Rp:  44.0     Rwp:  34.3     Rexp:    4.70 Chi2:  53.4    
+ => Deviance:  0.176E+06     Dev*  :   72.69    
+ => DW-Stat.:    0.2523     DW-exp:     1.8736
+ => N-sigma of the GoF:     1823.815
+
+ => Global user-weigthed Chi2 (Bragg contrib.):   55.2    
+
+     -----------------------------------------------------
+     BRAGG R-Factors and weight fractions for Pattern #  1
+     -----------------------------------------------------
+
+ => Phase:  1     Standard-Si
+ => Bragg R-factor:   2.73       Vol:  160.222( 0.000)  Fract(%):  100.00( 0.00)
+ => Rf-factor=  12.7             ATZ:      129420.289   Brindley:  1.0000
+
+ 
+              CPU Time:     0.391 seconds
+                            0.007 minutes
+
+ => Run finished at:     Date: 20/06/2026  Time: 15:13:24.918                              
diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md
index d4da8a838..5615b044a 100644
--- a/docs/docs/verification/index.md
+++ b/docs/docs/verification/index.md
@@ -79,6 +79,12 @@ term); these are marked below and inside the notebook.
   – **Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)**
   profile with Lorentzian terms (FullProf "Npr=9"). _Known difference:
   cryspy TOF Lorentzian discrepancy._
+- [pd-neut-tof Si Jorgensen-Von Dreele + size/strain](pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)
+  – **isotropic microstructural size/strain broadening** on the
+  Jorgensen-Von Dreele profile (size*g/strain_g, size_l/strain_l).
+  \_Known difference: requires the updated cryspy backend (TOF
+  size/strain wiring + Jorgensen-Von Dreele fix, cryspy issue #49) and
+  TOF scale.*
 
 ## Powder, X-Ray, Constant Wavelength
 
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
new file mode 100644
index 000000000..0027e9029
--- /dev/null
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
@@ -0,0 +1,328 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "0",
+   "metadata": {
+    "tags": [
+     "hide-in-docs"
+    ]
+   },
+   "outputs": [],
+   "source": [
+    "# Check whether easydiffraction is installed; install it if needed.\n",
+    "# Required for remote environments such as Google Colab.\n",
+    "import importlib.util\n",
+    "\n",
+    "if importlib.util.find_spec('easydiffraction') is None:\n",
+    "    %pip install easydiffraction"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "1",
+   "metadata": {},
+   "source": [
+    "# Si — powder neutron TOF — Jorgensen-Von Dreele + size/strain\n",
+    "\n",
+    "Verifies the isotropic microstructural size/strain broadening on top of\n",
+    "the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n",
+    "time-of-flight powder pattern.\n",
+    "\n",
+    "**Refinement:** only the overall scale. Known difference: requires the\n",
+    "updated cryspy backend (TOF size/strain wiring + Jorgensen-Von Dreele\n",
+    "pseudo-Voigt fix, cryspy issue #49) which is not yet released, plus the\n",
+    "separate TOF intensity-scale convention. Until then this page is a\n",
+    "known issue.\n",
+    "\n",
+    "cryspy's size/strain are raw additive coefficients\n",
+    "(`size_g`→σ₂, `strain_g`→σ₁, `size_l`→γ₂, `strain_l`→γ₁), so the\n",
+    "FullProf reference here folds them into Sigma-2/Sigma-1/Gamma-2/Gamma-1."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "2",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import easydiffraction as edi\n",
+    "from easydiffraction import ExperimentFactory\n",
+    "from easydiffraction import StructureFactory\n",
+    "from easydiffraction.analysis import verification as verify"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3",
+   "metadata": {},
+   "source": [
+    "## Build the project"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "project = edi.Project()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "5",
+   "metadata": {},
+   "source": [
+    "## Define the structure"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "6",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "structure = StructureFactory.from_scratch(name='si')\n",
+    "\n",
+    "structure.space_group.name_h_m = 'F d -3 m'  # FullProf Space group symbol\n",
+    "structure.space_group.coord_system_code = '2'\n",
+    "\n",
+    "structure.cell.length_a = 5.431342  # FullProf a\n",
+    "\n",
+    "structure.atom_sites.create(\n",
+    "    id='Si',  # FullProf Atom\n",
+    "    type_symbol='Si',  # FullProf Typ\n",
+    "    fract_x=0.125,  # FullProf X\n",
+    "    fract_y=0.125,  # FullProf Y\n",
+    "    fract_z=0.125,  # FullProf Z\n",
+    "    adp_type='Biso',  # FullProf Biso\n",
+    "    adp_iso=0.52448,  # FullProf Biso\n",
+    ")\n",
+    "\n",
+    "project.structures.add(structure)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "7",
+   "metadata": {},
+   "source": [
+    "## Load the FullProf reference"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "FULLPROF_PROJECT_DIR = 'pd-neut-tof_si_jorgensen-von-dreele-size-strain'\n",
+    "FULLPROF_PRF_FILE = 'arg_si.prf'\n",
+    "FULLPROF_SUM_FILE = 'arg_si.sum'\n",
+    "FULLPROF_BAC_FILE = 'arg_si.bac'\n",
+    "FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)\n",
+    "\n",
+    "FULLPROF_ZERO = -9.18766  # FullProf Zero\n",
+    "FULLPROF_SCALE = 0.6750847  # FullProf Scale\n",
+    "FULLPROF_TWOTHETA_BANK = 144.845  # FullProf 2ThetaBank\n",
+    "FULLPROF_DTT1 = 7476.91016  # FullProf Dtt1\n",
+    "FULLPROF_DTT2 = -1.54  # FullProf Dtt2\n",
+    "# FullProf Sigma-2/Sigma-1 carry the Gaussian size/strain; Gamma-2/Gamma-1\n",
+    "# carry the Lorentzian size/strain (raw coefficients).\n",
+    "FULLPROF_SIGMA_0 = 3.5544  # FullProf Sigma-0\n",
+    "FULLPROF_SIGMA_1 = 38.0419  # FullProf Sigma-1 = base 33.0419 + G-strain 5\n",
+    "FULLPROF_SIGMA_2 = 20.0  # FullProf Sigma-2 = G-size 20\n",
+    "FULLPROF_GAMMA_0 = 0.0  # FullProf Gamma-0\n",
+    "FULLPROF_GAMMA_1 = 3.5430  # FullProf Gamma-1 = base 2.5430 + L-strain 1\n",
+    "FULLPROF_GAMMA_2 = 2.0  # FullProf Gamma-2 = L-size 2\n",
+    "FULLPROF_ALPHA_0 = 0.0  # FullProf alph0\n",
+    "FULLPROF_ALPHA_1 = 0.597100  # FullProf alph1\n",
+    "FULLPROF_BETA_0 = 0.042210  # FullProf beta0\n",
+    "FULLPROF_BETA_1 = 0.009460  # FullProf beta1\n",
+    "\n",
+    "# cryspy raw size/strain coefficients (additive to the base sigma/gamma)\n",
+    "SIZE_G = 20.0  # adds to sigma_2 (Gaussian size, d⁴)\n",
+    "STRAIN_G = 5.0  # adds to sigma_1 (Gaussian strain, d²)\n",
+    "SIZE_L = 2.0  # adds to gamma_2 (Lorentzian size, d²)\n",
+    "STRAIN_L = 1.0  # adds to gamma_1 (Lorentzian strain, d)\n",
+    "\n",
+    "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
+    "    FULLPROF_PROJECT_DIR,\n",
+    "    FULLPROF_PRF_FILE,\n",
+    "    FULLPROF_BAC_FILE,\n",
+    "    FULLPROF_ZERO,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "9",
+   "metadata": {},
+   "source": [
+    "## Create the experiment"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "10",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "experiment = ExperimentFactory.from_scratch(\n",
+    "    name='si',\n",
+    "    sample_form='powder',\n",
+    "    beam_mode='time-of-flight',\n",
+    "    radiation_probe='neutron',\n",
+    "    scattering_type='bragg',\n",
+    ")\n",
+    "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n",
+    "\n",
+    "experiment.linked_structures.create(structure_id='si', scale=FULLPROF_SCALE)\n",
+    "\n",
+    "experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK\n",
+    "experiment.instrument.calib_d_to_tof_offset = FULLPROF_ZERO\n",
+    "experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1\n",
+    "experiment.instrument.calib_d_to_tof_quadratic = FULLPROF_DTT2\n",
+    "\n",
+    "experiment.peak.type = 'jorgensen-von-dreele'\n",
+    "# Base broadening (size/strain are supplied separately as additive terms)\n",
+    "experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0\n",
+    "experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1 - STRAIN_G\n",
+    "experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2 - SIZE_G\n",
+    "experiment.peak.broad_lorentz_gamma_0 = FULLPROF_GAMMA_0\n",
+    "experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1 - STRAIN_L\n",
+    "experiment.peak.broad_lorentz_gamma_2 = FULLPROF_GAMMA_2 - SIZE_L\n",
+    "# Microstructural size/strain components\n",
+    "experiment.peak.broad_gauss_size_g = SIZE_G\n",
+    "experiment.peak.broad_gauss_strain_g = STRAIN_G\n",
+    "experiment.peak.broad_lorentz_size_l = SIZE_L\n",
+    "experiment.peak.broad_lorentz_strain_l = STRAIN_L\n",
+    "experiment.peak.rise_alpha_0 = FULLPROF_ALPHA_0\n",
+    "experiment.peak.rise_alpha_1 = FULLPROF_ALPHA_1\n",
+    "experiment.peak.decay_beta_0 = FULLPROF_BETA_0\n",
+    "experiment.peak.decay_beta_1 = FULLPROF_BETA_1\n",
+    "\n",
+    "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
+    "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
+    "\n",
+    "project.experiments.add(experiment)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "11",
+   "metadata": {},
+   "source": [
+    "## edi-cryspy VS FullProf"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "12",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "experiment.calculator.type = 'cryspy'\n",
+    "\n",
+    "experiment.linked_structures['si'].scale = FULLPROF_SCALE\n",
+    "\n",
+    "project.analysis.calculate()\n",
+    "calc_ed_cryspy = experiment.data.intensity_calc\n",
+    "LABEL_ED_CRYSPY = verify.engine_label('cryspy')\n",
+    "\n",
+    "project.display.pattern_comparison(\n",
+    "    'si',\n",
+    "    reference=calc_fullprof,\n",
+    "    candidate=calc_ed_cryspy,\n",
+    "    reference_label=FULLPROF_LABEL,\n",
+    "    candidate_label=LABEL_ED_CRYSPY,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "13",
+   "metadata": {},
+   "source": [
+    "## Fit edi-cryspy to FullProf"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "14",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "experiment.linked_structures['si'].scale.free = True\n",
+    "\n",
+    "project.analysis.fit()\n",
+    "project.display.fit.results()\n",
+    "\n",
+    "project.analysis.calculate()\n",
+    "calc_ed_cryspy_refined = experiment.data.intensity_calc\n",
+    "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')\n",
+    "\n",
+    "project.display.pattern_comparison(\n",
+    "    'si',\n",
+    "    reference=calc_fullprof,\n",
+    "    candidate=calc_ed_cryspy_refined,\n",
+    "    reference_label=FULLPROF_LABEL,\n",
+    "    candidate_label=LABEL_ED_CRYSPY_REFINED,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "15",
+   "metadata": {},
+   "source": [
+    "## Agreement check\n",
+    "\n",
+    "Marked as a known difference: the agreement needs the updated cryspy\n",
+    "backend (TOF size/strain wiring + Jorgensen-Von Dreele fix, cryspy\n",
+    "issue #49) and the TOF intensity-scale convention, none of which are in\n",
+    "the released cryspy yet. The check is asserted separately so it cannot\n",
+    "mask the other verification pages."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "16",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "verify.assert_patterns_agree(\n",
+    "    [\n",
+    "        (\n",
+    "            f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n",
+    "            verify.restrict_to_included(experiment, calc_fullprof),\n",
+    "            calc_ed_cryspy_refined,\n",
+    "        ),\n",
+    "    ],\n",
+    "    known_discrepancy=True,\n",
+    "    reason='Needs released cryspy with TOF size/strain wiring, '\n",
+    "    'Jorgensen-Von Dreele fix (cryspy issue #49), and TOF scale.',\n",
+    ")"
+   ]
+  }
+ ],
+ "metadata": {
+  "jupytext": {
+   "cell_metadata_filter": "-all",
+   "main_language": "python",
+   "notebook_metadata_filter": "-all"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
new file mode 100644
index 000000000..7f49565e7
--- /dev/null
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
@@ -0,0 +1,199 @@
+# %% [markdown]
+# # Si — powder neutron TOF — Jorgensen-Von Dreele + size/strain
+#
+# Verifies the isotropic microstructural size/strain broadening on top of
+# the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon
+# time-of-flight powder pattern.
+#
+# **Refinement:** only the overall scale. Known difference: requires the
+# updated cryspy backend (TOF size/strain wiring + Jorgensen-Von Dreele
+# pseudo-Voigt fix, cryspy issue #49) which is not yet released, plus the
+# separate TOF intensity-scale convention. Until then this page is a
+# known issue.
+#
+# cryspy's size/strain are raw additive coefficients
+# (`size_g`→σ₂, `strain_g`→σ₁, `size_l`→γ₂, `strain_l`→γ₁), so the
+# FullProf reference here folds them into Sigma-2/Sigma-1/Gamma-2/Gamma-1.
+
+# %%
+import easydiffraction as edi
+from easydiffraction import ExperimentFactory
+from easydiffraction import StructureFactory
+from easydiffraction.analysis import verification as verify
+
+# %% [markdown]
+# ## Build the project
+
+# %%
+project = edi.Project()
+
+# %% [markdown]
+# ## Define the structure
+
+# %%
+structure = StructureFactory.from_scratch(name='si')
+
+structure.space_group.name_h_m = 'F d -3 m'  # FullProf Space group symbol
+structure.space_group.coord_system_code = '2'
+
+structure.cell.length_a = 5.431342  # FullProf a
+
+structure.atom_sites.create(
+    id='Si',  # FullProf Atom
+    type_symbol='Si',  # FullProf Typ
+    fract_x=0.125,  # FullProf X
+    fract_y=0.125,  # FullProf Y
+    fract_z=0.125,  # FullProf Z
+    adp_type='Biso',  # FullProf Biso
+    adp_iso=0.52448,  # FullProf Biso
+)
+
+project.structures.add(structure)
+
+# %% [markdown]
+# ## Load the FullProf reference
+
+# %%
+FULLPROF_PROJECT_DIR = 'pd-neut-tof_si_jorgensen-von-dreele-size-strain'
+FULLPROF_PRF_FILE = 'arg_si.prf'
+FULLPROF_SUM_FILE = 'arg_si.sum'
+FULLPROF_BAC_FILE = 'arg_si.bac'
+FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)
+
+FULLPROF_ZERO = -9.18766  # FullProf Zero
+FULLPROF_SCALE = 0.6750847  # FullProf Scale
+FULLPROF_TWOTHETA_BANK = 144.845  # FullProf 2ThetaBank
+FULLPROF_DTT1 = 7476.91016  # FullProf Dtt1
+FULLPROF_DTT2 = -1.54  # FullProf Dtt2
+# FullProf Sigma-2/Sigma-1 carry the Gaussian size/strain; Gamma-2/Gamma-1
+# carry the Lorentzian size/strain (raw coefficients).
+FULLPROF_SIGMA_0 = 3.5544  # FullProf Sigma-0
+FULLPROF_SIGMA_1 = 38.0419  # FullProf Sigma-1 = base 33.0419 + G-strain 5
+FULLPROF_SIGMA_2 = 20.0  # FullProf Sigma-2 = G-size 20
+FULLPROF_GAMMA_0 = 0.0  # FullProf Gamma-0
+FULLPROF_GAMMA_1 = 3.5430  # FullProf Gamma-1 = base 2.5430 + L-strain 1
+FULLPROF_GAMMA_2 = 2.0  # FullProf Gamma-2 = L-size 2
+FULLPROF_ALPHA_0 = 0.0  # FullProf alph0
+FULLPROF_ALPHA_1 = 0.597100  # FullProf alph1
+FULLPROF_BETA_0 = 0.042210  # FullProf beta0
+FULLPROF_BETA_1 = 0.009460  # FullProf beta1
+
+# cryspy raw size/strain coefficients (additive to the base sigma/gamma)
+SIZE_G = 20.0  # adds to sigma_2 (Gaussian size, d⁴)
+STRAIN_G = 5.0  # adds to sigma_1 (Gaussian strain, d²)
+SIZE_L = 2.0  # adds to gamma_2 (Lorentzian size, d²)
+STRAIN_L = 1.0  # adds to gamma_1 (Lorentzian strain, d)
+
+x, calc_fullprof = verify.load_fullprof_calc_profile(
+    FULLPROF_PROJECT_DIR,
+    FULLPROF_PRF_FILE,
+    FULLPROF_BAC_FILE,
+    FULLPROF_ZERO,
+)
+
+# %% [markdown]
+# ## Create the experiment
+
+# %%
+experiment = ExperimentFactory.from_scratch(
+    name='si',
+    sample_form='powder',
+    beam_mode='time-of-flight',
+    radiation_probe='neutron',
+    scattering_type='bragg',
+)
+verify.set_reference_as_measured(experiment, x, calc_fullprof)
+
+experiment.linked_structures.create(structure_id='si', scale=FULLPROF_SCALE)
+
+experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK
+experiment.instrument.calib_d_to_tof_offset = FULLPROF_ZERO
+experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1
+experiment.instrument.calib_d_to_tof_quadratic = FULLPROF_DTT2
+
+experiment.peak.type = 'jorgensen-von-dreele'
+# Base broadening (size/strain are supplied separately as additive terms)
+experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0
+experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1 - STRAIN_G
+experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2 - SIZE_G
+experiment.peak.broad_lorentz_gamma_0 = FULLPROF_GAMMA_0
+experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1 - STRAIN_L
+experiment.peak.broad_lorentz_gamma_2 = FULLPROF_GAMMA_2 - SIZE_L
+# Microstructural size/strain components
+experiment.peak.broad_gauss_size_g = SIZE_G
+experiment.peak.broad_gauss_strain_g = STRAIN_G
+experiment.peak.broad_lorentz_size_l = SIZE_L
+experiment.peak.broad_lorentz_strain_l = STRAIN_L
+experiment.peak.rise_alpha_0 = FULLPROF_ALPHA_0
+experiment.peak.rise_alpha_1 = FULLPROF_ALPHA_1
+experiment.peak.decay_beta_0 = FULLPROF_BETA_0
+experiment.peak.decay_beta_1 = FULLPROF_BETA_1
+
+experiment.excluded_regions.create(id='1', start=0, end=5000)
+experiment.excluded_regions.create(id='2', start=10000, end=100000)
+
+project.experiments.add(experiment)
+
+# %% [markdown]
+# ## edi-cryspy VS FullProf
+
+# %%
+experiment.calculator.type = 'cryspy'
+
+experiment.linked_structures['si'].scale = FULLPROF_SCALE
+
+project.analysis.calculate()
+calc_ed_cryspy = experiment.data.intensity_calc
+LABEL_ED_CRYSPY = verify.engine_label('cryspy')
+
+project.display.pattern_comparison(
+    'si',
+    reference=calc_fullprof,
+    candidate=calc_ed_cryspy,
+    reference_label=FULLPROF_LABEL,
+    candidate_label=LABEL_ED_CRYSPY,
+)
+
+# %% [markdown]
+# ## Fit edi-cryspy to FullProf
+
+# %%
+experiment.linked_structures['si'].scale.free = True
+
+project.analysis.fit()
+project.display.fit.results()
+
+project.analysis.calculate()
+calc_ed_cryspy_refined = experiment.data.intensity_calc
+LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')
+
+project.display.pattern_comparison(
+    'si',
+    reference=calc_fullprof,
+    candidate=calc_ed_cryspy_refined,
+    reference_label=FULLPROF_LABEL,
+    candidate_label=LABEL_ED_CRYSPY_REFINED,
+)
+
+# %% [markdown]
+# ## Agreement check
+#
+# Marked as a known difference: the agreement needs the updated cryspy
+# backend (TOF size/strain wiring + Jorgensen-Von Dreele fix, cryspy
+# issue #49) and the TOF intensity-scale convention, none of which are in
+# the released cryspy yet. The check is asserted separately so it cannot
+# mask the other verification pages.
+
+# %%
+verify.assert_patterns_agree(
+    [
+        (
+            f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',
+            verify.restrict_to_included(experiment, calc_fullprof),
+            calc_ed_cryspy_refined,
+        ),
+    ],
+    known_discrepancy=True,
+    reason='Needs released cryspy with TOF size/strain wiring, '
+    'Jorgensen-Von Dreele fix (cryspy issue #49), and TOF scale.',
+)
diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml
index 3b7b7961f..f21399624 100644
--- a/docs/mkdocs.yml
+++ b/docs/mkdocs.yml
@@ -276,6 +276,7 @@ nav:
           - NCAF Jorgensen-Von Dreele (Gaussian): verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
           - Si Jorgensen profile: verification/pd-neut-tof_Si_jorgensen.ipynb
           - Si Jorgensen-Von Dreele profile: verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
+          - Si Jorgensen-Von Dreele + size/strain: verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
       - Powder, X-ray, constant wavelength:
           - LiF single wavelength: verification/pd-xray-cwl_LiF_single.ipynb
           - LiF polarization: verification/pd-xray-cwl_LiF_single_polarization.ipynb

From 5cea901fc23b835bb881a3d41344b406d769735b Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 15:21:01 +0200
Subject: [PATCH 03/57] Fix size/strain param formatting in verification index

---
 docs/docs/verification/index.md | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md
index 5615b044a..57fad9f4e 100644
--- a/docs/docs/verification/index.md
+++ b/docs/docs/verification/index.md
@@ -81,10 +81,10 @@ term); these are marked below and inside the notebook.
   cryspy TOF Lorentzian discrepancy._
 - [pd-neut-tof Si Jorgensen-Von Dreele + size/strain](pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)
   – **isotropic microstructural size/strain broadening** on the
-  Jorgensen-Von Dreele profile (size*g/strain_g, size_l/strain_l).
-  \_Known difference: requires the updated cryspy backend (TOF
-  size/strain wiring + Jorgensen-Von Dreele fix, cryspy issue #49) and
-  TOF scale.*
+  Jorgensen-Von Dreele profile (`size_g`/`strain_g`,
+  `size_l`/`strain_l`). _Known difference: requires the updated cryspy
+  backend (TOF size/strain wiring + Jorgensen-Von Dreele fix, cryspy
+  issue #49) and TOF scale._
 
 ## Powder, X-Ray, Constant Wavelength
 

From 8bfe61ad55e0e5394bccfc228c0f988897b452e1 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 19:57:14 +0200
Subject: [PATCH 04/57] Add per-experiment eta-adaptive peak-range cutoff
 parameter

---
 docs/dev/adrs/index.md                        |   1 +
 .../adrs/suggestions/peak-profile-cutoff.md   | 147 ++++++++++++++++++
 .../analysis/calculators/cryspy.py            |   9 ++
 .../experiment/categories/peak/cwl_mixins.py  |  36 +++++
 .../experiment/categories/peak/tof_mixins.py  |  36 +++++
 5 files changed, 229 insertions(+)
 create mode 100644 docs/dev/adrs/suggestions/peak-profile-cutoff.md

diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md
index e30d8cdb2..9f534d92c 100644
--- a/docs/dev/adrs/index.md
+++ b/docs/dev/adrs/index.md
@@ -44,6 +44,7 @@ folders.
 | Experiment model     | Accepted   | Preferred-Orientation Category                      | Adds a per-phase March–Dollase preferred-orientation category for textured powder refinement on the CrysPy backend.                           | [`preferred-orientation-category.md`](accepted/preferred-orientation-category.md)                |
 | Experiment model     | Accepted   | Model Sample Absorption (Debye–Scherrer, μR)        | Switchable `absorption` category applying a calculator-independent cylindrical Hewat A(θ) envelope for powder samples.                        | [`model-sample-absorption.md`](accepted/model-sample-absorption.md)                              |
 | Experiment model     | Accepted   | X-ray CW Polarization Optics                        | Adds discoverable X-ray CW powder instrument fields for FullProf/Cryspy Lorentz-polarization and monochromator optics.                        | [`xray-cw-polarization-optics.md`](accepted/xray-cw-polarization-optics.md)                      |
+| Experiment model     | Suggestion | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment, η-adaptive peak-range cutoff that speeds the cryspy profile by skipping the negligible far field (FullProf "WDT").             | [`peak-profile-cutoff.md`](suggestions/peak-profile-cutoff.md)                                   |
 | Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                                        | [`factory-contracts.md`](accepted/factory-contracts.md)                                          |
 | Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                                               | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                        |
 | Naming               | Accepted   | Downloadable Resource Naming                        | Replaces integer dataset/tutorial ids with stable descriptive slugs and moves presentation order into separate metadata.                      | [`resource-naming.md`](accepted/resource-naming.md)                                              |
diff --git a/docs/dev/adrs/suggestions/peak-profile-cutoff.md b/docs/dev/adrs/suggestions/peak-profile-cutoff.md
new file mode 100644
index 000000000..fa3862699
--- /dev/null
+++ b/docs/dev/adrs/suggestions/peak-profile-cutoff.md
@@ -0,0 +1,147 @@
+# ADR: Peak-Profile Range Cutoff (`cutoff_fwhm`)
+
+## Status
+
+Proposed.
+
+## Date
+
+2026-06-20
+
+## Group
+
+Experiment model.
+
+## Context
+
+For powder data the cryspy backend evaluates each reflection's peak
+profile at **every** point of the pattern. Concretely the TOF
+back-to-back-exponential profile (`tof_Jorgensen`,
+`tof_Jorgensen_VonDreele`) and the constant-wavelength pseudo-Voigt
+(`calc_profile_pseudo_voight`) each build a dense
+`(n_points × n_hkl)` matrix and run the transcendental kernels
+(`erfc`, `exp`, the complex exponential integral `exp1`, Lorentzian and
+Finger-Cox-Jephcoat asymmetry) over all of it — including the vast
+region far from each peak where the contribution is numerically
+negligible. The cost grows with `n_points × n_hkl`, which is large for
+wide constant-wavelength scans with many reflections.
+
+FullProf solves this with its `WDT` parameter: each peak is only
+calculated within a window of a few FWHMs around its centre. cryspy has
+no equivalent, so the wasted far-field evaluation is paid on every
+profile computation, i.e. on the refinement iterations that re-evaluate
+the profile (when broadening parameters `U/V/W/X/Y`, `σ/γ`, or the unit
+cell are refined).
+
+The right cutoff value is data-dependent: a sharp, Gaussian-dominated
+peak needs only a few FWHMs, while the slow `1/Δ²` Lorentzian tail needs
+a much wider window. The **binding accuracy metric is the integrated
+peak-area ratio**, not Rwp: truncating the Lorentzian tail removes area
+(absorbed by the scale factor, so Rwp barely moves) and the verification
+suite requires the area ratio to stay within `0.99–1.01`. Empirically a
+strong-Lorentzian case with preferred orientation (LBCO) needs a much
+wider window than a weak-Lorentzian one (LaB6), so a single hard-coded
+constant is either too slow (sized for the worst case everywhere) or
+unsafe (too aggressive for some data). Users therefore need a per-
+experiment knob, mirroring FullProf's `.pcr` `WDT`.
+
+This relates to the upstream capability-request workflow
+([`upstream-capability-request-evidence.md`](upstream-capability-request-evidence.md)):
+the cutoff is implemented in cryspy via a local patch and proposed
+upstream; EasyDiffraction must drive it without requiring a cryspy CIF-
+schema change.
+
+## Decision
+
+Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
+
+1. **Public API.** Add `experiment.peak.cutoff_fwhm` to the TOF and CWL
+   peak categories as a non-refinable `NumericDescriptor` (a calculation
+   control, not a fittable quantity). The value is the cutoff measured in
+   **FWHMs**, which is what the name states; it equals FullProf's `WDT`.
+   The name `cutoff_fwhm` is preferred over `cutoff_lorentz` (the cutoff
+   trims the whole pseudo-Voigt window, not only the Lorentzian part) and
+   over `cutoff_wdt` (cryptic outside FullProf).
+
+2. **η-adaptive window.** Per evaluated point the half-width is
+
+   ```
+   half_width = max(WDT_GAUSS_FLOOR · FWHM,  cutoff_fwhm · η)
+   ```
+
+   with `WDT_GAUSS_FLOOR = 4`. Thus `cutoff_fwhm` is the window for a
+   *pure Lorentzian* (η = 1); Gaussian-dominated points (η → 0) collapse
+   to the ~4-FWHM floor. Scaling the window **linearly with η** keeps the
+   absolute truncated tail-area bounded; a naive
+   `floor + (cutoff_fwhm − floor)·η` interpolation under-windows the
+   moderate-η peaks that dominate CWL and breaks the area-ratio
+   invariant (verified against LBCO). For TOF the back-to-back
+   exponential e-folding tails (`1/α`, `1/β`) are added inside the window
+   so the asymmetric tails are retained.
+
+3. **Backend hand-off (no cryspy CIF-schema change).** The cryspy
+   profile functions take a `wdt` argument that defaults to a module
+   constant; the cryspy `rhochi` drivers read it from the experiment
+   dictionary key `profile_wdt`, falling back to the constant when
+   absent. The EasyDiffraction cryspy calculator injects
+   `cryspy_dict[<expt>]["profile_wdt"] = peak.cutoff_fwhm.value` in the
+   peak-update step, which runs on **both** the object-recreate path and
+   the minimizer fast-dict path, so the value reaches every calculation
+   without serialising a new CIF item.
+
+4. **Defaults.** `cutoff_fwhm = 10` (TOF), `cutoff_fwhm = 80` (CWL) —
+   the smallest values that keep every FullProf verification's area ratio
+   within `0.99–1.01`. CWL is binding via LBCO (passes at ≥ 64; 80 gives
+   margin). The large CWL default looks big but, because the window is
+   η-adaptive, only pure-Lorentzian peaks pay it; low-η peaks use far
+   tighter windows.
+
+## Consequences
+
+- The peak-profile function is markedly cheaper: TOF Jorgensen-Von
+  Dreele ≈ 10× and CWL pseudo-Voigt ≈ 4–7× faster at the safe defaults,
+  with the FullProf area ratio and Rwp unchanged. On a mixed-η CWL
+  pattern the η-adaptive window is ≈ 1.6× faster than a uniform window at
+  equal accuracy.
+- The speed-up is realised on profile-re-evaluating refinement
+  iterations and on single `calculate()` calls. It is **not** the
+  current minimization bottleneck: profiling shows refinement time is
+  dominated by EasyDiffraction's per-iteration Wyckoff symmetry-
+  constraint solve, not by cryspy (see Deferred Work).
+- `cutoff_fwhm` persists in the experiment CIF
+  (`_easydiffraction_peak.cutoff_fwhm`) like other peak settings; it is
+  never refined.
+- Correct results require a cryspy build that honours `profile_wdt`.
+  Until the upstream cryspy PR is released this is supplied by the local
+  patch; a stock cryspy ignores the key and computes the full profile
+  (slower but identical numerically), so the parameter degrades safely.
+- The accuracy contract is stated in area-ratio terms, giving a clear
+  rule for choosing or validating any future default.
+
+## Alternatives Considered
+
+- **Fixed module constant, no user control.** Simplest, but cannot be
+  both safe and fast across data with different Lorentzian content; gives
+  users no lever. Rejected.
+- **Uniform (non-adaptive) window.** Safe but pays the worst-case
+  Lorentzian width on every peak; ≈ 1.6× slower than η-adaptive on mixed
+  patterns. Kept as the conceptual baseline, not the implementation.
+- **`floor + (cutoff_fwhm − floor)·η` interpolation.** Intuitive but
+  under-windows moderate-η peaks and fails LBCO's area ratio (measured).
+  Rejected in favour of the `max(floor, cutoff_fwhm·η)` scaling.
+- **Names `cutoff_lorentz` / `cutoff_wdt`.** Rejected: the first
+  mis-implies a Lorentzian-only effect, the second is opaque.
+- **Serialise `WDT` as a new cryspy CIF item.** Avoided; dict injection
+  needs no upstream schema change and works on both calculation paths.
+
+## Deferred Work
+
+- The dominant **minimization** cost is EasyDiffraction-side, not the
+  profile: `crystallography._orbit_template_residual` re-solves
+  `numpy.linalg.lstsq` over 27 lattice shifts per orbit template per atom
+  site on every iteration (~45 % of a fit iteration in profiling), even
+  though the Wyckoff orbit assignment is fixed for the duration of a fit.
+  Caching the per-site orbit template at fit setup is the larger
+  refinement-speed win and is out of scope for this ADR.
+- Upstream cryspy PR adding `profile_wdt` support (peak-range cutoff for
+  the TOF and CWL profiles) so the local patch can be dropped.
diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py
index ba71fbfaa..282a03467 100644
--- a/src/easydiffraction/analysis/calculators/cryspy.py
+++ b/src/easydiffraction/analysis/calculators/cryspy.py
@@ -842,6 +842,10 @@ def _update_experiment_in_cryspy_dict(
                 cryspy_resolution[3] = experiment.peak.broad_lorentz_x.value
                 cryspy_resolution[4] = experiment.peak.broad_lorentz_y.value
 
+                # Peak-range cutoff (FullProf "WDT"): speed vs accuracy.
+                if hasattr(experiment.peak, 'cutoff_fwhm'):
+                    cryspy_expt_dict['profile_wdt'] = experiment.peak.cutoff_fwhm.value
+
                 if 'asymmetry_parameters' in cryspy_expt_dict:
                     cryspy_asymmetry = cryspy_expt_dict['asymmetry_parameters']
                     cryspy_asymmetry[0] = experiment.peak.asym_beba_a0.value
@@ -1373,6 +1377,11 @@ def _update_tof_peak_in_cryspy_dict(
 ) -> None:
     """Update TOF peak profile-specific arrays in the cached dict."""
     peak_tag = peak.type_info.tag
+    # Peak-range cutoff (FullProf "WDT"): speed vs accuracy of the TOF
+    # profile in cryspy. Injected straight into the dict so it reaches
+    # both the recreate-object and minimizer fast paths.
+    if hasattr(peak, 'cutoff_fwhm'):
+        cryspy_expt_dict['profile_wdt'] = peak.cutoff_fwhm.value
     # TODO: Need to improve this logic to be more robust and extensible
     #  for future profiles
     if not hasattr(peak, 'decay_beta_0') and not hasattr(peak, 'dexp_decay_beta_00'):
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
index 4bb023f8a..b2796127c 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
@@ -11,6 +11,7 @@
 from easydiffraction.core.display_handler import DisplayHandler
 from easydiffraction.core.validation import AttributeSpec
 from easydiffraction.core.validation import RangeValidator
+from easydiffraction.core.variable import NumericDescriptor
 from easydiffraction.core.variable import Parameter
 from easydiffraction.io.cif.handler import TagSpec
 
@@ -117,11 +118,46 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.broad_lorentz_y'],
             ),
         )
+        self._cutoff_fwhm = NumericDescriptor(
+            name='cutoff_fwhm',
+            description='Peak-range cutoff in FWHMs (speed vs accuracy; '
+            'FullProf "WDT"). Larger is more accurate but slower.',
+            units='',
+            display_handler=DisplayHandler(
+                display_name='Cutoff (FWHM)',
+                latex_name='WDT',
+            ),
+            value_spec=AttributeSpec(
+                default=80.0,
+                validator=RangeValidator(),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.cutoff_fwhm'],
+                cif_names=['_easydiffraction_peak.cutoff_fwhm'],
+            ),
+        )
 
     # ------------------------------------------------------------------
     #  Public properties
     # ------------------------------------------------------------------
 
+    @property
+    def cutoff_fwhm(self) -> NumericDescriptor:
+        """
+        Peak-range cutoff in FWHMs (speed vs accuracy).
+
+        The profile is evaluated only within this many FWHMs of each
+        peak; larger values are more accurate but slower. Mirrors
+        FullProf's ``WDT``. Reading returns the underlying descriptor;
+        assigning updates its value.
+        """
+        return self._cutoff_fwhm
+
+    @cutoff_fwhm.setter
+    def cutoff_fwhm(self, value: float) -> None:
+        """Set the peak-range cutoff (FWHMs)."""
+        self._cutoff_fwhm.value = value
+
     @property
     def broad_gauss_u(self) -> Parameter:
         """
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index 9a93ae4c8..d6ce16bf0 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -18,6 +18,7 @@
 from easydiffraction.core.display_handler import DisplayHandler
 from easydiffraction.core.validation import AttributeSpec
 from easydiffraction.core.validation import RangeValidator
+from easydiffraction.core.variable import NumericDescriptor
 from easydiffraction.core.variable import Parameter
 from easydiffraction.io.cif.handler import TagSpec
 
@@ -119,6 +120,41 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.broad_gauss_strain_g'],
             ),
         )
+        self._cutoff_fwhm = NumericDescriptor(
+            name='cutoff_fwhm',
+            description='Peak-range cutoff in FWHMs (speed vs accuracy; '
+            'FullProf "WDT"). Larger is more accurate but slower.',
+            units='',
+            display_handler=DisplayHandler(
+                display_name='Cutoff (FWHM)',
+                latex_name='WDT',
+            ),
+            value_spec=AttributeSpec(
+                default=10.0,
+                validator=RangeValidator(),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.cutoff_fwhm'],
+                cif_names=['_easydiffraction_peak.cutoff_fwhm'],
+            ),
+        )
+
+    @property
+    def cutoff_fwhm(self) -> NumericDescriptor:
+        """
+        Peak-range cutoff in FWHMs (speed vs accuracy).
+
+        The profile is evaluated only within this many FWHMs of each
+        peak; larger values are more accurate but slower. Mirrors
+        FullProf's ``WDT``. Reading returns the underlying descriptor;
+        assigning updates its value.
+        """
+        return self._cutoff_fwhm
+
+    @cutoff_fwhm.setter
+    def cutoff_fwhm(self, value: float) -> None:
+        """Set the peak-range cutoff (FWHMs)."""
+        self._cutoff_fwhm.value = value
 
     @property
     def broad_gauss_sigma_0(self) -> Parameter:

From 4a2ab3d2782f8e775664029b78329dde5e2bec91 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 20:05:47 +0200
Subject: [PATCH 05/57] Cache Wyckoff orbit templates to speed up refinement

---
 ...-orbit-templates-to-speed-up-refinement.md | 35 ++++++++++
 docs/dev/issues/index.md                      |  1 +
 .../categories/atom_sites/default.py          | 30 ++++++--
 .../structure/categories/test_atom_sites.py   | 69 +++++++++++++++++++
 4 files changed, 131 insertions(+), 4 deletions(-)
 create mode 100644 docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md

diff --git a/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md b/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
new file mode 100644
index 000000000..fa98e7b7a
--- /dev/null
+++ b/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
@@ -0,0 +1,35 @@
+# 172. Cache Wyckoff Orbit Templates to Speed Up Refinement
+
+Closed by caching the resolved Wyckoff orbit-representative template per
+atom and reusing it on minimizer iterations.
+
+Previously every fit iteration re-resolved each atom's orbit through
+`crystallography.wyckoff_position_info` → `_nearest_orbit_template` →
+`_orbit_template_residual`, which runs `numpy.linalg.lstsq` over all 27
+integer lattice shifts for every candidate template, for every atom —
+even though the Wyckoff letter and space group are fixed during a fit.
+Profiling put this at ~45 % of a minimizer iteration.
+
+`AtomSite` now stores `_wyckoff_template_cache`, populated whenever
+detection runs. In `_detect_and_snap_atom`, when `called_by_minimizer`
+is true and a cached template exists, the atom is snapped directly from
+the cached template (the cheap single-axis `snap_to_wyckoff_template`
+projection), skipping the per-template `lstsq` orbit search. The cache is
+refreshed on re-detection and cleared when a site resolves to no
+template, so non-minimizer edits (coordinate or space-group changes)
+still re-detect correctly.
+
+Validated: the cached fast path produces bit-identical snapped
+coordinates, constraint flags, multiplicity, and calculated pattern as
+the full path (max difference 0.0), and the per-iteration structure
+update is ~2.3× faster (≈117 ms → ≈52 ms on the NCAF case). Regression
+tests in
+`tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py`
+(`TestAtomSiteWyckoffTemplateCache`) cover cache population, fast-vs-full
+snap equivalence, and cache refresh on re-detection. The FullProf
+verification suite (including special-position structures LBCO, Y2O3, and
+the Pr2NiO4 single crystal) is unchanged.
+
+Independent of the peak-profile cutoff work
+([`peak-profile-cutoff` ADR](../../adrs/suggestions/peak-profile-cutoff.md)),
+which speeds the backend profile rather than the symmetry snap.
diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index 6c18b6d8c..08e5e39d5 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -179,3 +179,4 @@ individual issue files** — not here.
 | 105 | [Remove Orphaned Fit-Result Reset Helper](closed/remove-orphaned-fit-result-reset-helper.md)                                                                 |
 | 137 | [CLI `fit` Command Never Saves Results to Disk](closed/cli-fit-command-never-saves-results-to-disk.md)                                                       |
 | 164 | [Reconcile Git-Ignored `AGENTS.md` / `CLAUDE.md` With Their Checked-In Role](closed/reconcile-git-ignored-agents-md-claude-md-with-their-checked-in-role.md) |
+| 172 | [Cache Wyckoff Orbit Templates to Speed Up Refinement](closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md)                                        |
diff --git a/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py b/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py
index a8b56991b..e4032b625 100644
--- a/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py
+++ b/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py
@@ -55,6 +55,12 @@ def __init__(self) -> None:
         # compared in the update flow to decide whether to re-detect.
         self._wyckoff_coord_baseline: tuple[float, float, float] | None = None
         self._wyckoff_key_baseline: tuple[str, str | None] | None = None
+        # Resolved orbit-representative template, cached from the last
+        # detection. During a fit the letter and space group are fixed,
+        # so minimizer iterations reuse this and skip the lstsq orbit
+        # search (only the cheap per-iteration snap runs). None until
+        # first detection; invalidated when detection clears the site.
+        self._wyckoff_template_cache: str | None = None
 
         self._id = StringDescriptor(
             name='id',
@@ -956,6 +962,7 @@ def _detect_and_snap_atom(
         )
         key_changed = atom._wyckoff_key_baseline is not None and atom._wyckoff_key_baseline != key
         detect = (not called_by_minimizer) and (not letter_before or coords_changed or key_changed)
+        position = None
         if detect:
             position = ecr.detect_wyckoff_position(name_hm, coord_code, coords)
             if position is not None and letter_before and position.letter != letter_before:
@@ -965,22 +972,37 @@ def _detect_and_snap_atom(
                 )
             if position is not None:
                 atom._set_wyckoff_letter_detected(position.letter)
+            coord_template = position.coord_template if position is not None else None
+            multiplicity = position.multiplicity if position is not None else None
+            atom._wyckoff_template_cache = coord_template
+        elif called_by_minimizer and letter_before and atom._wyckoff_template_cache is not None:
+            # Fast refinement path: letter and space group are fixed for
+            # the duration of a fit, so the resolved orbit template is
+            # stable. Reuse it and only re-snap, skipping the per-template
+            # lstsq orbit search in ``wyckoff_position_info``.
+            coord_template = atom._wyckoff_template_cache
+            multiplicity = atom._multiplicity.value
         elif letter_before:
             position = ecr.wyckoff_position_info(
                 name_hm, coord_code, letter_before, fract_xyz=coords
             )
+            coord_template = position.coord_template if position is not None else None
+            multiplicity = position.multiplicity if position is not None else None
+            atom._wyckoff_template_cache = coord_template
         else:
-            position = None
+            coord_template = None
+            multiplicity = None
 
-        if position is None or position.coord_template is None:
+        if coord_template is None:
             atom._multiplicity.value = None
             self._clear_fract_symmetry_constrained(atom)
             atom._wyckoff_coord_baseline = coords
             atom._wyckoff_key_baseline = key
+            atom._wyckoff_template_cache = None
             return
 
-        atom._multiplicity.value = position.multiplicity
-        snapped, flags = ecr.snap_to_wyckoff_template(position.coord_template, coords)
+        atom._multiplicity.value = multiplicity
+        snapped, flags = ecr.snap_to_wyckoff_template(coord_template, coords)
         atom.fract_x.value = snapped[0]
         atom.fract_y.value = snapped[1]
         atom.fract_z.value = snapped[2]
diff --git a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py
index f4894c44a..10f59dabc 100644
--- a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py
+++ b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py
@@ -658,3 +658,72 @@ def test_interactive_path_still_validates(self, monkeypatch):
         monkeypatch.setattr(Logger, '_reaction', Logger.Reaction.RAISE, raising=True)
         with pytest.raises(TypeError, match='outside'):
             structure.atom_sites._apply_adp_symmetry_constraints(called_by_minimizer=False)
+
+
+# ------------------------------------------------------------------
+#  Wyckoff orbit-template cache (issue 172)
+# ------------------------------------------------------------------
+
+
+class TestAtomSiteWyckoffTemplateCache:
+    """Minimizer fast path reuses the cached orbit template (issue 172)."""
+
+    @staticmethod
+    def _structure(name_hm='P m -3 m'):
+        from easydiffraction.datablocks.structure.item.base import Structure
+
+        structure = Structure(name='s')
+        structure.space_group.name_h_m = name_hm
+        return structure
+
+    def test_cache_populated_on_detection(self):
+        structure = self._structure()
+        structure.atom_sites.create(id='A', type_symbol='O', adp_iso=0.5)
+        structure._update_categories()
+        assert structure.atom_sites['A']._wyckoff_template_cache is not None
+
+    def test_minimizer_snap_matches_full_path(self):
+        # 'e' = (x,0,0): the cached fast path and the cache-cleared full
+        # path (wyckoff_position_info) must give identical snap output.
+        def make():
+            s = self._structure()
+            s.atom_sites.create(
+                id='E', type_symbol='O', fract_x=0.3, fract_y=0.0, fract_z=0.0, adp_iso=0.5
+            )
+            s._update_categories()
+            return s
+
+        fast = make()
+        full = make()
+        fast.atom_sites['E'].fract_x = 0.31
+        fast._update_categories(called_by_minimizer=True)
+        a = fast.atom_sites['E']
+
+        full.atom_sites['E'].fract_x = 0.31
+        full.atom_sites['E']._wyckoff_template_cache = None  # force full path
+        full._update_categories(called_by_minimizer=True)
+        b = full.atom_sites['E']
+
+        assert (a.fract_x.value, a.fract_y.value, a.fract_z.value) == (
+            b.fract_x.value,
+            b.fract_y.value,
+            b.fract_z.value,
+        )
+        assert a.multiplicity.value == b.multiplicity.value
+        assert a.fract_x._symmetry_constrained == b.fract_x._symmetry_constrained
+        assert a.fract_y._symmetry_constrained == b.fract_y._symmetry_constrained
+
+    def test_cache_refreshed_on_redetection(self):
+        # A non-minimizer coordinate edit that moves the atom to a
+        # different Wyckoff letter must refresh the cached template.
+        structure = self._structure()
+        structure.atom_sites.create(id='A', type_symbol='O', adp_iso=0.5)  # (0,0,0) -> 'a'
+        structure._update_categories()
+        atom = structure.atom_sites['A']
+        template_a = atom._wyckoff_template_cache
+        assert template_a is not None
+
+        atom.fract_x = 0.3  # -> 'e' = (x,0,0)
+        structure._update_categories()
+        assert atom.wyckoff_letter.value == 'e'
+        assert atom._wyckoff_template_cache != template_a

From 8f2de67c75f8c06219c062a759ce00df3dfa796d Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 21:33:10 +0200
Subject: [PATCH 06/57] Skip excluded re-apply and cache included-point mask in
 fits

---
 ...included-point-mask-every-fit-iteration.md | 39 +++++++++++
 docs/dev/issues/index.md                      |  1 +
 .../experiment/categories/data/bragg_pd.py    | 31 ++++++++-
 .../categories/excluded_regions/default.py    | 21 +++++-
 .../categories/test_excluded_regions.py       | 67 +++++++++++++++++++
 5 files changed, 155 insertions(+), 4 deletions(-)
 create mode 100644 docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md

diff --git a/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md b/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md
new file mode 100644
index 000000000..1be5619dc
--- /dev/null
+++ b/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md
@@ -0,0 +1,39 @@
+# 173. Avoid Rebuilding the Included-Point Mask Every Fit Iteration
+
+Closed by skipping the redundant excluded-region re-apply during
+refinement and caching the included-point mask/list.
+
+After the Wyckoff orbit-template cache (issue 172), profiling showed the
+remaining minimizer-iteration cost was EasyDiffraction's per-point data
+plumbing: `excluded_regions._update` rebuilt the full excluded mask every
+iteration — an `unfiltered_x` build plus an all-point `_set_calc_status`
+write — and `_calc_mask` / `_calc_items` then rebuilt the full
+`calc_status` array on every access. The included/excluded split depends
+only on the x-grid and the region bounds, both fixed during a fit.
+
+Two coordinated changes:
+
+- `excluded_regions._update` now skips the re-apply on minimizer
+  iterations when its signature `(point count, region bounds)` is
+  unchanged. A non-minimizer update (public `calculate`, data reload, or
+  a region edit) always re-applies, so changes are never missed.
+- `PdDataBase._calc_mask` / `_calc_items` are cached, invalidated by
+  `_set_calc_status` (calc-status change) and by point-set creation. With
+  the per-iteration re-apply gone, the cache stays valid across a fit, so
+  the filtered-array properties (`x`, `d_spacing`, `intensity_meas`, …)
+  no longer rebuild the full `calc_status` array each iteration.
+
+Validated: the minimizer-path calculation is bit-identical to a fresh
+public `calculate()` at the same parameters with excluded regions present
+(max |Icalc| difference 0.0, identical `calc_status`, 793/793 included
+points). The minimizer iteration dropped a further ~1.9× (cProfile total
+for the NCAF case 2.61 s → 1.37 s over 20 iterations), ~3.5× cumulative
+with issue 172. Regression tests in
+`tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py`
+cover skip-when-unchanged, always-reapply on non-minimizer updates, and
+re-apply when a region bound or the grid changes. The full
+unit-test slice (experiment + analysis) and the FullProf verification
+suite (including the excluded-region cases NCAF and LaB6) pass unchanged.
+
+Follows the same "cache what is invariant during a fit" pattern as issue
+172.
diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index 08e5e39d5..dc8703f9e 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -180,3 +180,4 @@ individual issue files** — not here.
 | 137 | [CLI `fit` Command Never Saves Results to Disk](closed/cli-fit-command-never-saves-results-to-disk.md)                                                       |
 | 164 | [Reconcile Git-Ignored `AGENTS.md` / `CLAUDE.md` With Their Checked-In Role](closed/reconcile-git-ignored-agents-md-claude-md-with-their-checked-in-role.md) |
 | 172 | [Cache Wyckoff Orbit Templates to Speed Up Refinement](closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md)                                        |
+| 173 | [Avoid Rebuilding the Included-Point Mask Every Fit Iteration](closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md)                             |
diff --git a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
index bc2db4949..a4ef81d02 100644
--- a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
+++ b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
@@ -396,6 +396,16 @@ def _set_intensity_bkg(self, values: object) -> None:
         for p, v in zip(self._calc_items, values, strict=True):
             p.intensity_bkg._value = v
 
+    def _invalidate_calc_cache(self) -> None:
+        """Drop the cached included-point mask/list.
+
+        Called whenever the calc-status flags or the point set change, so
+        the cached ``_calc_mask`` / ``_calc_items`` are rebuilt on next
+        access.
+        """
+        self._calc_mask_cache = None
+        self._calc_items_cache = None
+
     def _set_calc_status(self, values: object) -> None:
         """Set refinement status."""
         for p, v in zip(self._items, values, strict=True):
@@ -406,15 +416,30 @@ def _set_calc_status(self, values: object) -> None:
             else:
                 msg = f'Invalid refinement status value: {v}. Expected boolean True/False.'
                 raise ValueError(msg)
+        self._invalidate_calc_cache()
 
     @property
     def _calc_mask(self) -> np.ndarray:
-        return self.calc_status == 'incl'
+        # Cached: depends only on calc_status (changed only via
+        # _set_calc_status) and the point set (rebuilt on creation) —
+        # both invalidate the cache. Stable during a fit, so this avoids
+        # rebuilding the full calc_status array on every iteration.
+        cache = getattr(self, '_calc_mask_cache', None)
+        if cache is None:
+            cache = self.calc_status == 'incl'
+            self._calc_mask_cache = cache
+        return cache
 
     @property
     def _calc_items(self) -> list:
         """Get only the items included in calculations."""
-        return [item for item, mask in zip(self._items, self._calc_mask, strict=False) if mask]
+        cache = getattr(self, '_calc_items_cache', None)
+        if cache is None:
+            cache = [
+                item for item, mask in zip(self._items, self._calc_mask, strict=False) if mask
+            ]
+            self._calc_items_cache = cache
+        return cache
 
     # Grid generation when no measured scan exists
 
@@ -726,6 +751,7 @@ def _create_items_set_xcoord_and_id(self, values: object) -> None:
 
         # Create items
         self._adopt_items([self._item_type() for _ in range(values.size)])
+        self._invalidate_calc_cache()  # point set changed
 
         # Set two-theta values
         for p, v in zip(self._items, values, strict=True):
@@ -812,6 +838,7 @@ def _create_items_set_xcoord_and_id(self, values: object) -> None:
 
         # Create items
         self._adopt_items([self._item_type() for _ in range(values.size)])
+        self._invalidate_calc_cache()  # point set changed
 
         # Set time-of-flight values
         for p, v in zip(self._items, values, strict=True):
diff --git a/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py b/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py
index 609afd8aa..10db261e2 100644
--- a/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py
+++ b/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py
@@ -144,15 +144,31 @@ class ExcludedRegions(CategoryCollection):
 
     def __init__(self) -> None:
         super().__init__(item_type=ExcludedRegion)
+        # Signature of the last applied mask: (point count, region bounds).
+        # Used to skip the per-iteration re-apply during refinement, where
+        # the grid and region bounds are invariant.
+        self._last_applied_signature: tuple | None = None
 
     def _update(
         self,
         *,
         called_by_minimizer: bool = False,
     ) -> None:
-        del called_by_minimizer
-
         data = self._parent.data
+
+        # The included/excluded split depends only on the x-grid and the
+        # region bounds, both fixed during a fit. Skip the full re-apply
+        # (an unfiltered_x build plus an all-point calc_status write) on
+        # minimizer iterations when neither has changed. A non-minimizer
+        # update (e.g. a public calculate, a data reload, or a region
+        # edit) always re-applies, so changes are never missed.
+        regions_signature = tuple(
+            (region.start.value, region.end.value) for region in self.values()
+        )
+        signature = (len(data._items), regions_signature)
+        if called_by_minimizer and signature == self._last_applied_signature:
+            return
+
         x = data.unfiltered_x
 
         # Start with a mask of all False (nothing excluded yet)
@@ -170,6 +186,7 @@ def _update(
 
         # Set refinement status in the data object
         data._set_calc_status(inverted_mask)
+        self._last_applied_signature = signature
 
     def show(self) -> None:
         """Print a table of excluded [start, end] intervals."""
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py b/tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py
index 520076989..6db2d1ff1 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py
@@ -15,6 +15,7 @@ def test_excluded_regions_add_updates_datastore_and_cif():
     full_meas_su = np.array([1.0, 1.0, 1.0, 1.0])
     ds = SimpleNamespace(
         unfiltered_x=full_x,
+        _items=list(full_x),  # point count for the apply-skip signature
         full_x=full_x,
         full_meas=full_meas,
         full_meas_su=full_meas_su,
@@ -52,3 +53,69 @@ def set_calc_status(status):
     assert 'loop_' in cif
     assert '_excluded_region.start' in cif
     assert '_excluded_region.end' in cif
+
+
+def _fake_excluded_regions(npts=4):
+    """Excluded-regions collection wired to a minimal fake datastore.
+
+    The datastore counts ``_set_calc_status`` calls so tests can assert
+    when the mask is (re)applied vs skipped.
+    """
+    from types import SimpleNamespace
+
+    from easydiffraction.datablocks.experiment.categories.excluded_regions import ExcludedRegions
+
+    full_x = np.arange(float(npts))
+    ds = SimpleNamespace(unfiltered_x=full_x, _items=list(full_x), apply_count=0)
+
+    def set_calc_status(status):
+        ds.apply_count += 1
+        ds.last_status = np.asarray(status)
+
+    ds._set_calc_status = set_calc_status
+    coll = ExcludedRegions()
+    object.__setattr__(coll, '_parent', SimpleNamespace(data=ds))
+    return coll, ds
+
+
+def test_excluded_skip_under_minimizer_when_unchanged():
+    coll, ds = _fake_excluded_regions()
+    coll.create(start=1.0, end=2.0)
+    coll._update(called_by_minimizer=False)  # initial apply
+    assert ds.apply_count == 1
+    # Unchanged grid + regions: minimizer iterations must skip the re-apply
+    coll._update(called_by_minimizer=True)
+    coll._update(called_by_minimizer=True)
+    assert ds.apply_count == 1
+
+
+def test_excluded_non_minimizer_always_reapplies():
+    coll, ds = _fake_excluded_regions()
+    coll.create(start=1.0, end=2.0)
+    coll._update(called_by_minimizer=False)
+    coll._update(called_by_minimizer=False)
+    assert ds.apply_count == 2
+
+
+def test_excluded_reapplies_under_minimizer_when_region_changes():
+    coll, ds = _fake_excluded_regions()
+    coll.create(start=1.0, end=2.0)
+    coll._update(called_by_minimizer=False)
+    assert ds.apply_count == 1
+    region = next(iter(coll.values()))
+    region.end = 3.0  # region bound changed -> signature changes
+    coll._update(called_by_minimizer=True)
+    assert ds.apply_count == 2
+    assert np.array_equal(ds.last_status, np.array([True, False, False, False]))
+
+
+def test_excluded_reapplies_under_minimizer_when_grid_changes():
+    coll, ds = _fake_excluded_regions(npts=4)
+    coll.create(start=1.0, end=2.0)
+    coll._update(called_by_minimizer=False)
+    assert ds.apply_count == 1
+    # Grid replaced (different point count) -> signature changes -> re-apply
+    ds.unfiltered_x = np.arange(5.0)
+    ds._items = list(np.arange(5.0))
+    coll._update(called_by_minimizer=True)
+    assert ds.apply_count == 2

From bdec2931a7cbe18da157abd26e028520709422a8 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 22:17:35 +0200
Subject: [PATCH 07/57] Refresh TOF size/strain on minimizer fast-dict path

---
 .../peak-profile-cutoff.md                    |  0
 .../analysis/calculators/cryspy.py            | 10 ++++++
 .../analysis/calculators/test_cryspy.py       | 32 +++++++++++++++++++
 3 files changed, 42 insertions(+)
 rename docs/dev/adrs/{suggestions => accepted}/peak-profile-cutoff.md (100%)

diff --git a/docs/dev/adrs/suggestions/peak-profile-cutoff.md b/docs/dev/adrs/accepted/peak-profile-cutoff.md
similarity index 100%
rename from docs/dev/adrs/suggestions/peak-profile-cutoff.md
rename to docs/dev/adrs/accepted/peak-profile-cutoff.md
diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py
index 282a03467..4c257bd37 100644
--- a/src/easydiffraction/analysis/calculators/cryspy.py
+++ b/src/easydiffraction/analysis/calculators/cryspy.py
@@ -1382,6 +1382,16 @@ def _update_tof_peak_in_cryspy_dict(
     # both the recreate-object and minimizer fast paths.
     if hasattr(peak, 'cutoff_fwhm'):
         cryspy_expt_dict['profile_wdt'] = peak.cutoff_fwhm.value
+    # Microstructural isotropic size/strain (additive to sigma/gamma).
+    # The CIF/object-recreate path emits these, but the minimizer
+    # fast-dict path must refresh them too, otherwise refining them is a
+    # silent no-op once the cryspy dict is cached.
+    if hasattr(peak, 'broad_gauss_size_g'):
+        cryspy_expt_dict['profile_size_g'] = peak.broad_gauss_size_g.value
+        cryspy_expt_dict['profile_strain_g'] = peak.broad_gauss_strain_g.value
+    if hasattr(peak, 'broad_lorentz_size_l'):
+        cryspy_expt_dict['profile_size_l'] = peak.broad_lorentz_size_l.value
+        cryspy_expt_dict['profile_strain_l'] = peak.broad_lorentz_strain_l.value
     # TODO: Need to improve this logic to be more robust and extensible
     #  for future profiles
     if not hasattr(peak, 'decay_beta_0') and not hasattr(peak, 'dexp_decay_beta_00'):
diff --git a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
index 8915a5c06..286bc05b6 100644
--- a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
+++ b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
@@ -694,3 +694,35 @@ def _block_for_wavelength(cryspy_dict):
 
     assert calls == [1.5, 1.54]
     assert np.allclose(out, [11.0, 22.0])
+
+
+def test_tof_fast_dict_update_refreshes_size_strain():
+    # Review F1: the minimizer fast-dict path must refresh the TOF
+    # size/strain keys, otherwise refining them is a silent no-op once
+    # the cryspy dict is cached.
+    import easydiffraction.analysis.calculators.cryspy as MUT
+    from easydiffraction.datablocks.experiment.categories.peak.tof import (
+        TofJorgensenVonDreele,
+    )
+
+    peak = TofJorgensenVonDreele()
+    peak.broad_gauss_size_g = 12.0
+    peak.broad_gauss_strain_g = 3.0
+    peak.broad_lorentz_size_l = 2.0
+    peak.broad_lorentz_strain_l = 1.0
+
+    cryspy_expt_dict = {
+        'profile_gammas': [0.0, 0.0, 0.0],
+        'profile_alphas': [0.0, 0.0],
+        'profile_betas': [0.0, 0.0],
+        'profile_size_g': 0.0,
+        'profile_strain_g': 0.0,
+        'profile_size_l': 0.0,
+        'profile_strain_l': 0.0,
+    }
+    MUT._update_tof_peak_in_cryspy_dict(cryspy_expt_dict, peak)
+
+    assert cryspy_expt_dict['profile_size_g'] == 12.0
+    assert cryspy_expt_dict['profile_strain_g'] == 3.0
+    assert cryspy_expt_dict['profile_size_l'] == 2.0
+    assert cryspy_expt_dict['profile_strain_l'] == 1.0

From 2ab24e043044ac5b6ba2f94b017b1235df7d0327 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 22:17:35 +0200
Subject: [PATCH 08/57] Require positive cutoff_fwhm (reject zero/negative)

---
 .../experiment/categories/peak/cwl_mixins.py      |  2 +-
 .../experiment/categories/peak/tof_mixins.py      |  2 +-
 .../experiment/categories/peak/test_cwl.py        | 15 +++++++++++++++
 .../experiment/categories/peak/test_tof.py        | 14 ++++++++++++++
 4 files changed, 31 insertions(+), 2 deletions(-)

diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
index b2796127c..11b77f8d2 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
@@ -129,7 +129,7 @@ def __init__(self) -> None:
             ),
             value_spec=AttributeSpec(
                 default=80.0,
-                validator=RangeValidator(),
+                validator=RangeValidator(gt=0.0),
             ),
             tags=TagSpec(
                 edi_names=['_peak.cutoff_fwhm'],
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index d6ce16bf0..ebd3b45a4 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -131,7 +131,7 @@ def __init__(self) -> None:
             ),
             value_spec=AttributeSpec(
                 default=10.0,
-                validator=RangeValidator(),
+                validator=RangeValidator(gt=0.0),
             ),
             tags=TagSpec(
                 edi_names=['_peak.cutoff_fwhm'],
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
index 52bab52c0..81bad086c 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
@@ -35,3 +35,18 @@ def test_cwl_peak_classes_expose_expected_parameters_and_category():
     # FCJ asymmetry for TCH
     names_tch = {p.name for p in tch.parameters}
     assert {'asym_fcj_1', 'asym_fcj_2'}.issubset(names_tch)
+
+
+def test_cwl_cutoff_fwhm_rejects_non_positive():
+    # Review F3: non-positive cutoff_fwhm is invalid boundary input.
+    import pytest
+
+    from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
+
+    peak = CwlPseudoVoigt()
+    assert peak.cutoff_fwhm.value > 0
+    for bad in (0.0, -3.0):
+        with pytest.raises(TypeError, match='outside'):
+            peak.cutoff_fwhm = bad
+    peak.cutoff_fwhm = 25.0
+    assert peak.cutoff_fwhm.value == 25.0
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
index 1dfad27da..79c19000e 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
@@ -51,3 +51,17 @@ def test_tof_jorgensen_descriptions_match_peak_profile_enum():
         TofDoubleJorgensenVonDreele.type_info.description
         == PeakProfileTypeEnum.TOF_DOUBLE_JORGENSEN_VON_DREELE.description()
     )
+
+
+def test_tof_cutoff_fwhm_rejects_non_positive():
+    # Review F3: cutoff_fwhm is a number of FWHMs; non-positive is invalid
+    # boundary input and must be rejected, while positive values are kept.
+    import pytest
+
+    peak = TofJorgensenVonDreele()
+    assert peak.cutoff_fwhm.value > 0  # safe default
+    for bad in (0.0, -1.0):
+        with pytest.raises(TypeError, match='outside'):
+            peak.cutoff_fwhm = bad
+    peak.cutoff_fwhm = 7.5
+    assert peak.cutoff_fwhm.value == 7.5

From 6634bc1743d6e20e5dcec76e9e21c4f9df86f679 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 22:18:20 +0200
Subject: [PATCH 09/57] Promote peak-profile-cutoff ADR to accepted

---
 docs/dev/adrs/accepted/peak-profile-cutoff.md                 | 4 ++--
 docs/dev/adrs/index.md                                        | 2 +-
 .../cache-wyckoff-orbit-templates-to-speed-up-refinement.md   | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/docs/dev/adrs/accepted/peak-profile-cutoff.md b/docs/dev/adrs/accepted/peak-profile-cutoff.md
index fa3862699..65d120ac8 100644
--- a/docs/dev/adrs/accepted/peak-profile-cutoff.md
+++ b/docs/dev/adrs/accepted/peak-profile-cutoff.md
@@ -2,7 +2,7 @@
 
 ## Status
 
-Proposed.
+Accepted.
 
 ## Date
 
@@ -46,7 +46,7 @@ unsafe (too aggressive for some data). Users therefore need a per-
 experiment knob, mirroring FullProf's `.pcr` `WDT`.
 
 This relates to the upstream capability-request workflow
-([`upstream-capability-request-evidence.md`](upstream-capability-request-evidence.md)):
+([`upstream-capability-request-evidence.md`](../suggestions/upstream-capability-request-evidence.md)):
 the cutoff is implemented in cryspy via a local patch and proposed
 upstream; EasyDiffraction must drive it without requiring a cryspy CIF-
 schema change.
diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md
index 9f534d92c..37dfbfcdc 100644
--- a/docs/dev/adrs/index.md
+++ b/docs/dev/adrs/index.md
@@ -44,7 +44,7 @@ folders.
 | Experiment model     | Accepted   | Preferred-Orientation Category                      | Adds a per-phase March–Dollase preferred-orientation category for textured powder refinement on the CrysPy backend.                           | [`preferred-orientation-category.md`](accepted/preferred-orientation-category.md)                |
 | Experiment model     | Accepted   | Model Sample Absorption (Debye–Scherrer, μR)        | Switchable `absorption` category applying a calculator-independent cylindrical Hewat A(θ) envelope for powder samples.                        | [`model-sample-absorption.md`](accepted/model-sample-absorption.md)                              |
 | Experiment model     | Accepted   | X-ray CW Polarization Optics                        | Adds discoverable X-ray CW powder instrument fields for FullProf/Cryspy Lorentz-polarization and monochromator optics.                        | [`xray-cw-polarization-optics.md`](accepted/xray-cw-polarization-optics.md)                      |
-| Experiment model     | Suggestion | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment, η-adaptive peak-range cutoff that speeds the cryspy profile by skipping the negligible far field (FullProf "WDT").             | [`peak-profile-cutoff.md`](suggestions/peak-profile-cutoff.md)                                   |
+| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment, η-adaptive peak-range cutoff that speeds the cryspy profile by skipping the negligible far field (FullProf "WDT").             | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
 | Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                                        | [`factory-contracts.md`](accepted/factory-contracts.md)                                          |
 | Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                                               | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                        |
 | Naming               | Accepted   | Downloadable Resource Naming                        | Replaces integer dataset/tutorial ids with stable descriptive slugs and moves presentation order into separate metadata.                      | [`resource-naming.md`](accepted/resource-naming.md)                                              |
diff --git a/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md b/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
index fa98e7b7a..7e2f31dfd 100644
--- a/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
+++ b/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
@@ -31,5 +31,5 @@ verification suite (including special-position structures LBCO, Y2O3, and
 the Pr2NiO4 single crystal) is unchanged.
 
 Independent of the peak-profile cutoff work
-([`peak-profile-cutoff` ADR](../../adrs/suggestions/peak-profile-cutoff.md)),
+([`peak-profile-cutoff` ADR](../../adrs/accepted/peak-profile-cutoff.md)),
 which speeds the backend profile rather than the symmetry snap.

From 5e2bc0eb8ccce9e359152145fed5bb50293afc3c Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 22:20:18 +0200
Subject: [PATCH 10/57] Add performance follow-up issues 174-177

---
 docs/dev/issues/index.md                      |  4 ++
 ...e-per-point-data-model-overhead-in-fits.md | 36 +++++++++++++++
 ...on-record-objects-across-fit-iterations.md | 28 ++++++++++++
 ...if-round-trip-on-every-public-calculate.md | 44 +++++++++++++++++++
 ...ack-of-calculated-intensity-during-fits.md | 38 ++++++++++++++++
 5 files changed, 150 insertions(+)
 create mode 100644 docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md
 create mode 100644 docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md
 create mode 100644 docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md
 create mode 100644 docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md

diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index dc8703f9e..dd321b36c 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -67,6 +67,8 @@ individual issue files** — not here.
 | 162 | [Untrack Generated Tutorial-Benchmark CSVs](open/medium_untrack-generated-tutorial-benchmark-csvs.md)                                                                          | `[priority] medium`  | Hygiene                                                     |
 | 166 | [cryspy vs FullProf: Bérar–Baldinozzi Empirical-Asymmetry Convention Mismatch](open/medium_cryspy-fullprof-berar-baldinozzi-empirical-asymmetry-convention-mismatch.md)        | `[priority] medium`  | Correctness / External backend / Verification               |
 | 171 | [Add External References for Missing TOF Profile Verification](open/medium_add-external-references-for-missing-tof-profile-verification.md)                                    | `[priority] medium`  | Verification / External reference                           |
+| 174 | [Bulk Write-Back of Calculated Intensity During Fits](open/medium_bulk-write-back-of-calculated-intensity-during-fits.md)                                                      | `[priority] medium`  | Performance                                                 |
+| 175 | [Avoid the CIF Round-Trip on Every Public `calculate()`](open/medium_avoid-cif-round-trip-on-every-public-calculate.md)                                                        | `[priority] medium`  | Performance                                                 |
 | 9   | [Add Future Enum Extensions](open/low_add-future-enum-extensions.md)                                                                                                           | `[priority] low`     | Design improvement                                          |
 | 10  | [Unify Project-Level Update Orchestration](open/low_unify-project-level-update-orchestration.md)                                                                               | `[priority] low`     | Maintainability                                             |
 | 11  | [Document Category `_update` Contract](open/low_document-category-update-contract.md)                                                                                          | `[priority] low`     | Maintainability                                             |
@@ -150,6 +152,8 @@ individual issue files** — not here.
 | 161 | [Add Boundary Tests for `verification.py` FullProf/IGOR Parsers](open/low_add-boundary-tests-for-verification-py-fullprof-igor-parsers.md)                                     | `[priority] low`     | Test coverage                                               |
 | 163 | [Fix `.gitignore` Gaps and Remove the Stale `absorption/` Package](open/low_fix-gitignore-gaps-and-remove-the-stale-absorption-package.md)                                     | `[priority] low`     | Hygiene                                                     |
 | 165 | [cryspy Backend Hardcodes `flag_only_nuclear` (No Magnetic Structures)](open/low_cryspy-backend-hardcodes-flag-only-nuclear-no-magnetic-structures.md)                         | `[priority] low`     | Engine limitation                                           |
+| 176 | [Reuse Reflection Record Objects Across Fit Iterations](open/low_reuse-reflection-record-objects-across-fit-iterations.md)                                                     | `[priority] low`     | Performance                                                 |
+| 177 | [Reduce Per-Point Data-Model Overhead in Fits](open/low_reduce-per-point-data-model-overhead-in-fits.md)                                                                       | `[priority] low`     | Performance                                                 |
 | 88  | [Fix Dataset 26 Description (47 Files, Not 57)](open/lowest_fix-dataset-26-description-47-files-not-57.md)                                                                     | `[priority] lowest`  | Data                                                        |
 | 91  | [Disable TODO Comment Checks in CodeFactor PRs](open/lowest_disable-todo-comment-checks-in-codefactor-prs.md)                                                                  | `[priority] lowest`  | CI / Tooling                                                |
 | 117 | [Live-Notebook Plotly Delivery: Loader vs Native Mimetype](open/lowest_live-notebook-plotly-delivery-loader-vs-native-mimetype.md)                                             | `[priority] lowest`  | Display / Architecture                                      |
diff --git a/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md b/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md
new file mode 100644
index 000000000..dc4117b4b
--- /dev/null
+++ b/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md
@@ -0,0 +1,36 @@
+# 177. Reduce Per-Point Data-Model Overhead in Fits
+
+**Priority:** `[priority] low`
+
+**Type:** Performance
+
+Powder data is stored as a collection of per-point Python objects, each
+holding guarded descriptors. The hot-path array properties
+(`x`, `d_spacing`, `intensity_meas`, ...) rebuild numpy arrays from those
+objects with `np.fromiter` over per-descriptor `.value` access on every
+call, and the post-cache minimizer profile is dominated by
+`core/variable.py:value` and `core/guard.py:__setattr__` (hundreds of
+thousands of calls per iteration).
+
+The fit-invariant inputs are already cheaper after issue 173, but the
+per-point object round-trip itself remains the structural cost.
+
+**Fix:** hold the invariant per-point inputs as backing numpy arrays
+(x, measured intensity, sigma, d-spacing) and expose the per-point
+objects as views, so array extraction is O(1) instead of an
+object-by-object rebuild. This is a larger data-model change; capture it
+here as the umbrella for the remaining per-point overhead.
+
+**TODOs / locations:**
+
+- `PdDataBase` array properties and per-point classes in
+  `src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py`.
+- Preserve CIF round-trip, restore, and the public per-point API.
+- Benchmark against the current model before/after.
+
+**Depends on:** related to issues 173 and 174; this is the broader
+data-model refactor behind them.
+
+**Recommended-priority note:** Marked **low** — biggest conceptual change
+with diminishing returns after issues 172-174; worth doing only if fit
+throughput remains a bottleneck.
diff --git a/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md b/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md
new file mode 100644
index 000000000..2c0a32238
--- /dev/null
+++ b/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md
@@ -0,0 +1,28 @@
+# 176. Reuse Reflection Record Objects Across Fit Iterations
+
+**Priority:** `[priority] low`
+
+**Type:** Performance
+
+The post-cache minimizer profile shows per-reflection record object
+construction each iteration (`refln/bragg_pd.py:__init__`,
+`refln/bragg_sc.py:__init__`), rebuilding the reflection table from
+scratch every step. While the unit cell is fixed, the reflection list
+(hkl, multiplicity, d-spacing) does not change; only the intensities do.
+
+**Fix:** reuse the reflection record objects across iterations when the
+hkl set is unchanged, updating only the per-reflection calculated
+quantities, instead of constructing new record objects each step.
+
+**TODOs / locations:**
+
+- `experiment.refln` replacement path
+  (`_replace_from_records`) and the record `__init__`s in
+  `src/easydiffraction/datablocks/experiment/categories/refln/`.
+- Invalidate the reused table when the unit cell or space group changes.
+- Add a test that the reused-table path matches a fresh rebuild.
+
+**Depends on:** nothing external.
+
+**Recommended-priority note:** Marked **low** — a modest per-iteration
+saving, smaller than issues 172-174.
diff --git a/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md b/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md
new file mode 100644
index 000000000..52c4c6cdc
--- /dev/null
+++ b/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md
@@ -0,0 +1,44 @@
+# 175. Avoid the CIF Round-Trip on Every Public `calculate()`
+
+**Priority:** `[priority] medium`
+
+**Type:** Performance
+
+The cryspy calculator has two paths
+(`src/easydiffraction/analysis/calculators/cryspy.py`): the minimizer
+fast path (`_recreate_cryspy_dict`, a cached-dict deep-copy plus
+parameter update) and the public path
+(`called_by_minimizer=False` -> `_recreate_cryspy_obj`), which rebuilds
+the whole cryspy object from a serialized CIF string
+(`str_to_globaln` + `get_dictionary`) on **every** call. Profiling a
+single `project.analysis.calculate()` shows this round-trip dominating,
+including cryspy's `get_dictionary` recomputing the X-ray atomic
+form-factor table via slow Slater-orbital integrals (`calc_transs`),
+which for neutron data is never used.
+
+Interactive use (repeated `calculate()` / `display`) therefore pays the
+full CIF parse + form-factor build each time, even when only a parameter
+changed.
+
+**Fix:** let the public `calculate()` reuse the cached cryspy dict and
+in-place parameter update (the fast-path machinery) when the structural
+topology is unchanged, rebuilding the object only when the model
+topology actually changes (atoms added/removed, space group changed,
+calculator switched). Optionally also memoize the form-factor table in
+the cryspy dict so it is not recomputed when the object is rebuilt.
+
+**TODOs / locations:**
+
+- `_recreate_cryspy_obj` / `_recreate_cryspy_dict` /
+  `calculate_pattern` invalidation logic in `calculators/cryspy.py`.
+- Define and test the invalidation triggers (topology vs parameter
+  change) so a stale object is never reused.
+- Cross-reference the cryspy-side form-factor memoization noted in the
+  upstream PR guide (`tmp/cryspy_pr/PR_GUIDE.md`).
+
+**Depends on:** nothing in EasyDiffraction; the optional form-factor
+memoization is an upstream cryspy change.
+
+**Recommended-priority note:** Marked **medium** — the largest cost of a
+single public `calculate()`; affects interactive/scripted use rather
+than the already-optimized minimizer loop.
diff --git a/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md b/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md
new file mode 100644
index 000000000..ac61ebf5d
--- /dev/null
+++ b/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md
@@ -0,0 +1,38 @@
+# 174. Bulk Write-Back of Calculated Intensity During Fits
+
+**Priority:** `[priority] medium`
+
+**Type:** Performance
+
+After the Wyckoff (issue 172) and included-point-mask (issue 173)
+caches, profiling of a minimizer iteration shows the remaining cost is
+the per-point data model. One large piece is writing the calculator
+result back into the data: `_set_intensity_calc` (and `_set_intensity_bkg`)
+loop over the included points and assign through each point's guarded
+`NumericDescriptor` (`p.intensity_calc._value = v`), so every iteration
+pays hundreds of thousands of guarded `__setattr__` / `value` calls
+(`core/guard.py:__setattr__` and `core/variable.py:value` dominate the
+post-cache profile).
+
+The calculated intensity is a derived per-iteration array; it does not
+need per-point validation on the hot path.
+
+**Fix:** provide a bulk write path for the calculated arrays
+(`intensity_calc`, `intensity_bkg`) that assigns the numpy array once
+(or writes `_value` in a tight loop bypassing guard machinery) instead
+of going through the guarded descriptor per point. Keep the public
+read API (`data.intensity_calc`) unchanged.
+
+**TODOs / locations:**
+
+- `PdDataBase._set_intensity_calc` / `_set_intensity_bkg`
+  (`src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py`).
+- Ensure the bulk path preserves restored/serialized state and the
+  excluded-point handling (only included points are written).
+- Add a test that bulk write matches the current per-point write.
+
+**Depends on:** nothing; localized to the powder data category.
+
+**Recommended-priority note:** Marked **medium** — a clear per-iteration
+fit win on top of issues 172/173, but smaller than those and touching
+the data hot path, so it needs care.

From 579cfba0e57ad6a651f34c907ad81e38e106fc42 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sat, 20 Jun 2026 22:50:00 +0200
Subject: [PATCH 11/57] Apply pixi run fix auto-fixes

---
 docs/dev/adrs/accepted/peak-profile-cutoff.md | 60 +++++++++----------
 docs/dev/adrs/index.md                        |  2 +-
 ...included-point-mask-every-fit-iteration.md | 40 +++++++------
 ...-orbit-templates-to-speed-up-refinement.md | 12 ++--
 docs/dev/issues/index.md                      |  4 +-
 ...e-per-point-data-model-overhead-in-fits.md | 20 +++----
 ...on-record-objects-across-fit-iterations.md |  4 +-
 ...if-round-trip-on-every-public-calculate.md | 19 +++---
 ...ack-of-calculated-intensity-during-fits.md | 13 ++--
 .../experiment/categories/data/bragg_pd.py    |  9 +--
 .../categories/excluded_regions/default.py    |  6 +-
 .../experiment/categories/peak/tof_mixins.py  | 30 +++++++---
 .../categories/atom_sites/default.py          |  8 +--
 .../analysis/calculators/test_cryspy.py       |  4 +-
 14 files changed, 123 insertions(+), 108 deletions(-)

diff --git a/docs/dev/adrs/accepted/peak-profile-cutoff.md b/docs/dev/adrs/accepted/peak-profile-cutoff.md
index 65d120ac8..19f00fc08 100644
--- a/docs/dev/adrs/accepted/peak-profile-cutoff.md
+++ b/docs/dev/adrs/accepted/peak-profile-cutoff.md
@@ -18,13 +18,13 @@ For powder data the cryspy backend evaluates each reflection's peak
 profile at **every** point of the pattern. Concretely the TOF
 back-to-back-exponential profile (`tof_Jorgensen`,
 `tof_Jorgensen_VonDreele`) and the constant-wavelength pseudo-Voigt
-(`calc_profile_pseudo_voight`) each build a dense
-`(n_points × n_hkl)` matrix and run the transcendental kernels
-(`erfc`, `exp`, the complex exponential integral `exp1`, Lorentzian and
-Finger-Cox-Jephcoat asymmetry) over all of it — including the vast
-region far from each peak where the contribution is numerically
-negligible. The cost grows with `n_points × n_hkl`, which is large for
-wide constant-wavelength scans with many reflections.
+(`calc_profile_pseudo_voight`) each build a dense `(n_points × n_hkl)`
+matrix and run the transcendental kernels (`erfc`, `exp`, the complex
+exponential integral `exp1`, Lorentzian and Finger-Cox-Jephcoat
+asymmetry) over all of it — including the vast region far from each peak
+where the contribution is numerically negligible. The cost grows with
+`n_points × n_hkl`, which is large for wide constant-wavelength scans
+with many reflections.
 
 FullProf solves this with its `WDT` parameter: each peak is only
 calculated within a window of a few FWHMs around its centre. cryspy has
@@ -57,11 +57,11 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 
 1. **Public API.** Add `experiment.peak.cutoff_fwhm` to the TOF and CWL
    peak categories as a non-refinable `NumericDescriptor` (a calculation
-   control, not a fittable quantity). The value is the cutoff measured in
-   **FWHMs**, which is what the name states; it equals FullProf's `WDT`.
-   The name `cutoff_fwhm` is preferred over `cutoff_lorentz` (the cutoff
-   trims the whole pseudo-Voigt window, not only the Lorentzian part) and
-   over `cutoff_wdt` (cryptic outside FullProf).
+   control, not a fittable quantity). The value is the cutoff measured
+   in **FWHMs**, which is what the name states; it equals FullProf's
+   `WDT`. The name `cutoff_fwhm` is preferred over `cutoff_lorentz` (the
+   cutoff trims the whole pseudo-Voigt window, not only the Lorentzian
+   part) and over `cutoff_wdt` (cryptic outside FullProf).
 
 2. **η-adaptive window.** Per evaluated point the half-width is
 
@@ -70,14 +70,14 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
    ```
 
    with `WDT_GAUSS_FLOOR = 4`. Thus `cutoff_fwhm` is the window for a
-   *pure Lorentzian* (η = 1); Gaussian-dominated points (η → 0) collapse
-   to the ~4-FWHM floor. Scaling the window **linearly with η** keeps the
-   absolute truncated tail-area bounded; a naive
+   _pure Lorentzian_ (η = 1); Gaussian-dominated points (η → 0) collapse
+   to the ~4-FWHM floor. Scaling the window **linearly with η** keeps
+   the absolute truncated tail-area bounded; a naive
    `floor + (cutoff_fwhm − floor)·η` interpolation under-windows the
    moderate-η peaks that dominate CWL and breaks the area-ratio
    invariant (verified against LBCO). For TOF the back-to-back
-   exponential e-folding tails (`1/α`, `1/β`) are added inside the window
-   so the asymmetric tails are retained.
+   exponential e-folding tails (`1/α`, `1/β`) are added inside the
+   window so the asymmetric tails are retained.
 
 3. **Backend hand-off (no cryspy CIF-schema change).** The cryspy
    profile functions take a `wdt` argument that defaults to a module
@@ -90,19 +90,19 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
    without serialising a new CIF item.
 
 4. **Defaults.** `cutoff_fwhm = 10` (TOF), `cutoff_fwhm = 80` (CWL) —
-   the smallest values that keep every FullProf verification's area ratio
-   within `0.99–1.01`. CWL is binding via LBCO (passes at ≥ 64; 80 gives
-   margin). The large CWL default looks big but, because the window is
-   η-adaptive, only pure-Lorentzian peaks pay it; low-η peaks use far
-   tighter windows.
+   the smallest values that keep every FullProf verification's area
+   ratio within `0.99–1.01`. CWL is binding via LBCO (passes at ≥ 64; 80
+   gives margin). The large CWL default looks big but, because the
+   window is η-adaptive, only pure-Lorentzian peaks pay it; low-η peaks
+   use far tighter windows.
 
 ## Consequences
 
 - The peak-profile function is markedly cheaper: TOF Jorgensen-Von
   Dreele ≈ 10× and CWL pseudo-Voigt ≈ 4–7× faster at the safe defaults,
   with the FullProf area ratio and Rwp unchanged. On a mixed-η CWL
-  pattern the η-adaptive window is ≈ 1.6× faster than a uniform window at
-  equal accuracy.
+  pattern the η-adaptive window is ≈ 1.6× faster than a uniform window
+  at equal accuracy.
 - The speed-up is realised on profile-re-evaluating refinement
   iterations and on single `calculate()` calls. It is **not** the
   current minimization bottleneck: profiling shows refinement time is
@@ -121,8 +121,8 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 ## Alternatives Considered
 
 - **Fixed module constant, no user control.** Simplest, but cannot be
-  both safe and fast across data with different Lorentzian content; gives
-  users no lever. Rejected.
+  both safe and fast across data with different Lorentzian content;
+  gives users no lever. Rejected.
 - **Uniform (non-adaptive) window.** Safe but pays the worst-case
   Lorentzian width on every peak; ≈ 1.6× slower than η-adaptive on mixed
   patterns. Kept as the conceptual baseline, not the implementation.
@@ -138,10 +138,10 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 
 - The dominant **minimization** cost is EasyDiffraction-side, not the
   profile: `crystallography._orbit_template_residual` re-solves
-  `numpy.linalg.lstsq` over 27 lattice shifts per orbit template per atom
-  site on every iteration (~45 % of a fit iteration in profiling), even
-  though the Wyckoff orbit assignment is fixed for the duration of a fit.
-  Caching the per-site orbit template at fit setup is the larger
+  `numpy.linalg.lstsq` over 27 lattice shifts per orbit template per
+  atom site on every iteration (~45 % of a fit iteration in profiling),
+  even though the Wyckoff orbit assignment is fixed for the duration of
+  a fit. Caching the per-site orbit template at fit setup is the larger
   refinement-speed win and is out of scope for this ADR.
 - Upstream cryspy PR adding `profile_wdt` support (peak-range cutoff for
   the TOF and CWL profiles) so the local patch can be dropped.
diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md
index 37dfbfcdc..fec0b1fa6 100644
--- a/docs/dev/adrs/index.md
+++ b/docs/dev/adrs/index.md
@@ -44,7 +44,7 @@ folders.
 | Experiment model     | Accepted   | Preferred-Orientation Category                      | Adds a per-phase March–Dollase preferred-orientation category for textured powder refinement on the CrysPy backend.                           | [`preferred-orientation-category.md`](accepted/preferred-orientation-category.md)                |
 | Experiment model     | Accepted   | Model Sample Absorption (Debye–Scherrer, μR)        | Switchable `absorption` category applying a calculator-independent cylindrical Hewat A(θ) envelope for powder samples.                        | [`model-sample-absorption.md`](accepted/model-sample-absorption.md)                              |
 | Experiment model     | Accepted   | X-ray CW Polarization Optics                        | Adds discoverable X-ray CW powder instrument fields for FullProf/Cryspy Lorentz-polarization and monochromator optics.                        | [`xray-cw-polarization-optics.md`](accepted/xray-cw-polarization-optics.md)                      |
-| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment, η-adaptive peak-range cutoff that speeds the cryspy profile by skipping the negligible far field (FullProf "WDT").             | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
+| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment, η-adaptive peak-range cutoff that speeds the cryspy profile by skipping the negligible far field (FullProf "WDT").            | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
 | Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                                        | [`factory-contracts.md`](accepted/factory-contracts.md)                                          |
 | Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                                               | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                        |
 | Naming               | Accepted   | Downloadable Resource Naming                        | Replaces integer dataset/tutorial ids with stable descriptive slugs and moves presentation order into separate metadata.                      | [`resource-naming.md`](accepted/resource-naming.md)                                              |
diff --git a/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md b/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md
index 1be5619dc..35745f203 100644
--- a/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md
+++ b/docs/dev/issues/closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md
@@ -5,11 +5,12 @@ refinement and caching the included-point mask/list.
 
 After the Wyckoff orbit-template cache (issue 172), profiling showed the
 remaining minimizer-iteration cost was EasyDiffraction's per-point data
-plumbing: `excluded_regions._update` rebuilt the full excluded mask every
-iteration — an `unfiltered_x` build plus an all-point `_set_calc_status`
-write — and `_calc_mask` / `_calc_items` then rebuilt the full
-`calc_status` array on every access. The included/excluded split depends
-only on the x-grid and the region bounds, both fixed during a fit.
+plumbing: `excluded_regions._update` rebuilt the full excluded mask
+every iteration — an `unfiltered_x` build plus an all-point
+`_set_calc_status` write — and `_calc_mask` / `_calc_items` then rebuilt
+the full `calc_status` array on every access. The included/excluded
+split depends only on the x-grid and the region bounds, both fixed
+during a fit.
 
 Two coordinated changes:
 
@@ -18,22 +19,23 @@ Two coordinated changes:
   unchanged. A non-minimizer update (public `calculate`, data reload, or
   a region edit) always re-applies, so changes are never missed.
 - `PdDataBase._calc_mask` / `_calc_items` are cached, invalidated by
-  `_set_calc_status` (calc-status change) and by point-set creation. With
-  the per-iteration re-apply gone, the cache stays valid across a fit, so
-  the filtered-array properties (`x`, `d_spacing`, `intensity_meas`, …)
-  no longer rebuild the full `calc_status` array each iteration.
+  `_set_calc_status` (calc-status change) and by point-set creation.
+  With the per-iteration re-apply gone, the cache stays valid across a
+  fit, so the filtered-array properties (`x`, `d_spacing`,
+  `intensity_meas`, …) no longer rebuild the full `calc_status` array
+  each iteration.
 
 Validated: the minimizer-path calculation is bit-identical to a fresh
-public `calculate()` at the same parameters with excluded regions present
-(max |Icalc| difference 0.0, identical `calc_status`, 793/793 included
-points). The minimizer iteration dropped a further ~1.9× (cProfile total
-for the NCAF case 2.61 s → 1.37 s over 20 iterations), ~3.5× cumulative
-with issue 172. Regression tests in
+public `calculate()` at the same parameters with excluded regions
+present (max |Icalc| difference 0.0, identical `calc_status`, 793/793
+included points). The minimizer iteration dropped a further ~1.9×
+(cProfile total for the NCAF case 2.61 s → 1.37 s over 20 iterations),
+~3.5× cumulative with issue 172. Regression tests in
 `tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py`
 cover skip-when-unchanged, always-reapply on non-minimizer updates, and
-re-apply when a region bound or the grid changes. The full
-unit-test slice (experiment + analysis) and the FullProf verification
-suite (including the excluded-region cases NCAF and LaB6) pass unchanged.
+re-apply when a region bound or the grid changes. The full unit-test
+slice (experiment + analysis) and the FullProf verification suite
+(including the excluded-region cases NCAF and LaB6) pass unchanged.
 
-Follows the same "cache what is invariant during a fit" pattern as issue
-172.
+Follows the same "cache what is invariant during a fit" pattern as
+issue 172.
diff --git a/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md b/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
index 7e2f31dfd..c1e645c56 100644
--- a/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
+++ b/docs/dev/issues/closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md
@@ -14,8 +14,8 @@ Profiling put this at ~45 % of a minimizer iteration.
 detection runs. In `_detect_and_snap_atom`, when `called_by_minimizer`
 is true and a cached template exists, the atom is snapped directly from
 the cached template (the cheap single-axis `snap_to_wyckoff_template`
-projection), skipping the per-template `lstsq` orbit search. The cache is
-refreshed on re-detection and cleared when a site resolves to no
+projection), skipping the per-template `lstsq` orbit search. The cache
+is refreshed on re-detection and cleared when a site resolves to no
 template, so non-minimizer edits (coordinate or space-group changes)
 still re-detect correctly.
 
@@ -25,10 +25,10 @@ the full path (max difference 0.0), and the per-iteration structure
 update is ~2.3× faster (≈117 ms → ≈52 ms on the NCAF case). Regression
 tests in
 `tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py`
-(`TestAtomSiteWyckoffTemplateCache`) cover cache population, fast-vs-full
-snap equivalence, and cache refresh on re-detection. The FullProf
-verification suite (including special-position structures LBCO, Y2O3, and
-the Pr2NiO4 single crystal) is unchanged.
+(`TestAtomSiteWyckoffTemplateCache`) cover cache population,
+fast-vs-full snap equivalence, and cache refresh on re-detection. The
+FullProf verification suite (including special-position structures LBCO,
+Y2O3, and the Pr2NiO4 single crystal) is unchanged.
 
 Independent of the peak-profile cutoff work
 ([`peak-profile-cutoff` ADR](../../adrs/accepted/peak-profile-cutoff.md)),
diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index dd321b36c..e37cd2817 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -183,5 +183,5 @@ individual issue files** — not here.
 | 105 | [Remove Orphaned Fit-Result Reset Helper](closed/remove-orphaned-fit-result-reset-helper.md)                                                                 |
 | 137 | [CLI `fit` Command Never Saves Results to Disk](closed/cli-fit-command-never-saves-results-to-disk.md)                                                       |
 | 164 | [Reconcile Git-Ignored `AGENTS.md` / `CLAUDE.md` With Their Checked-In Role](closed/reconcile-git-ignored-agents-md-claude-md-with-their-checked-in-role.md) |
-| 172 | [Cache Wyckoff Orbit Templates to Speed Up Refinement](closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md)                                        |
-| 173 | [Avoid Rebuilding the Included-Point Mask Every Fit Iteration](closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md)                             |
+| 172 | [Cache Wyckoff Orbit Templates to Speed Up Refinement](closed/cache-wyckoff-orbit-templates-to-speed-up-refinement.md)                                       |
+| 173 | [Avoid Rebuilding the Included-Point Mask Every Fit Iteration](closed/avoid-rebuilding-included-point-mask-every-fit-iteration.md)                           |
diff --git a/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md b/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md
index dc4117b4b..767c4b179 100644
--- a/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md
+++ b/docs/dev/issues/open/low_reduce-per-point-data-model-overhead-in-fits.md
@@ -5,8 +5,8 @@
 **Type:** Performance
 
 Powder data is stored as a collection of per-point Python objects, each
-holding guarded descriptors. The hot-path array properties
-(`x`, `d_spacing`, `intensity_meas`, ...) rebuild numpy arrays from those
+holding guarded descriptors. The hot-path array properties (`x`,
+`d_spacing`, `intensity_meas`, ...) rebuild numpy arrays from those
 objects with `np.fromiter` over per-descriptor `.value` access on every
 call, and the post-cache minimizer profile is dominated by
 `core/variable.py:value` and `core/guard.py:__setattr__` (hundreds of
@@ -15,11 +15,11 @@ thousands of calls per iteration).
 The fit-invariant inputs are already cheaper after issue 173, but the
 per-point object round-trip itself remains the structural cost.
 
-**Fix:** hold the invariant per-point inputs as backing numpy arrays
-(x, measured intensity, sigma, d-spacing) and expose the per-point
-objects as views, so array extraction is O(1) instead of an
-object-by-object rebuild. This is a larger data-model change; capture it
-here as the umbrella for the remaining per-point overhead.
+**Fix:** hold the invariant per-point inputs as backing numpy arrays (x,
+measured intensity, sigma, d-spacing) and expose the per-point objects
+as views, so array extraction is O(1) instead of an object-by-object
+rebuild. This is a larger data-model change; capture it here as the
+umbrella for the remaining per-point overhead.
 
 **TODOs / locations:**
 
@@ -31,6 +31,6 @@ here as the umbrella for the remaining per-point overhead.
 **Depends on:** related to issues 173 and 174; this is the broader
 data-model refactor behind them.
 
-**Recommended-priority note:** Marked **low** — biggest conceptual change
-with diminishing returns after issues 172-174; worth doing only if fit
-throughput remains a bottleneck.
+**Recommended-priority note:** Marked **low** — biggest conceptual
+change with diminishing returns after issues 172-174; worth doing only
+if fit throughput remains a bottleneck.
diff --git a/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md b/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md
index 2c0a32238..1c41cc23b 100644
--- a/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md
+++ b/docs/dev/issues/open/low_reuse-reflection-record-objects-across-fit-iterations.md
@@ -16,8 +16,8 @@ quantities, instead of constructing new record objects each step.
 
 **TODOs / locations:**
 
-- `experiment.refln` replacement path
-  (`_replace_from_records`) and the record `__init__`s in
+- `experiment.refln` replacement path (`_replace_from_records`) and the
+  record `__init__`s in
   `src/easydiffraction/datablocks/experiment/categories/refln/`.
 - Invalidate the reused table when the unit cell or space group changes.
 - Add a test that the reused-table path matches a fresh rebuild.
diff --git a/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md b/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md
index 52c4c6cdc..0d45dae8b 100644
--- a/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md
+++ b/docs/dev/issues/open/medium_avoid-cif-round-trip-on-every-public-calculate.md
@@ -7,14 +7,13 @@
 The cryspy calculator has two paths
 (`src/easydiffraction/analysis/calculators/cryspy.py`): the minimizer
 fast path (`_recreate_cryspy_dict`, a cached-dict deep-copy plus
-parameter update) and the public path
-(`called_by_minimizer=False` -> `_recreate_cryspy_obj`), which rebuilds
-the whole cryspy object from a serialized CIF string
-(`str_to_globaln` + `get_dictionary`) on **every** call. Profiling a
-single `project.analysis.calculate()` shows this round-trip dominating,
-including cryspy's `get_dictionary` recomputing the X-ray atomic
-form-factor table via slow Slater-orbital integrals (`calc_transs`),
-which for neutron data is never used.
+parameter update) and the public path (`called_by_minimizer=False` ->
+`_recreate_cryspy_obj`), which rebuilds the whole cryspy object from a
+serialized CIF string (`str_to_globaln` + `get_dictionary`) on **every**
+call. Profiling a single `project.analysis.calculate()` shows this
+round-trip dominating, including cryspy's `get_dictionary` recomputing
+the X-ray atomic form-factor table via slow Slater-orbital integrals
+(`calc_transs`), which for neutron data is never used.
 
 Interactive use (repeated `calculate()` / `display`) therefore pays the
 full CIF parse + form-factor build each time, even when only a parameter
@@ -29,8 +28,8 @@ the cryspy dict so it is not recomputed when the object is rebuilt.
 
 **TODOs / locations:**
 
-- `_recreate_cryspy_obj` / `_recreate_cryspy_dict` /
-  `calculate_pattern` invalidation logic in `calculators/cryspy.py`.
+- `_recreate_cryspy_obj` / `_recreate_cryspy_dict` / `calculate_pattern`
+  invalidation logic in `calculators/cryspy.py`.
 - Define and test the invalidation triggers (topology vs parameter
   change) so a stale object is never reused.
 - Cross-reference the cryspy-side form-factor memoization noted in the
diff --git a/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md b/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md
index ac61ebf5d..0fcb8bcaa 100644
--- a/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md
+++ b/docs/dev/issues/open/medium_bulk-write-back-of-calculated-intensity-during-fits.md
@@ -7,10 +7,11 @@
 After the Wyckoff (issue 172) and included-point-mask (issue 173)
 caches, profiling of a minimizer iteration shows the remaining cost is
 the per-point data model. One large piece is writing the calculator
-result back into the data: `_set_intensity_calc` (and `_set_intensity_bkg`)
-loop over the included points and assign through each point's guarded
-`NumericDescriptor` (`p.intensity_calc._value = v`), so every iteration
-pays hundreds of thousands of guarded `__setattr__` / `value` calls
+result back into the data: `_set_intensity_calc` (and
+`_set_intensity_bkg`) loop over the included points and assign through
+each point's guarded `NumericDescriptor`
+(`p.intensity_calc._value = v`), so every iteration pays hundreds of
+thousands of guarded `__setattr__` / `value` calls
 (`core/guard.py:__setattr__` and `core/variable.py:value` dominate the
 post-cache profile).
 
@@ -20,8 +21,8 @@ need per-point validation on the hot path.
 **Fix:** provide a bulk write path for the calculated arrays
 (`intensity_calc`, `intensity_bkg`) that assigns the numpy array once
 (or writes `_value` in a tight loop bypassing guard machinery) instead
-of going through the guarded descriptor per point. Keep the public
-read API (`data.intensity_calc`) unchanged.
+of going through the guarded descriptor per point. Keep the public read
+API (`data.intensity_calc`) unchanged.
 
 **TODOs / locations:**
 
diff --git a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
index a4ef81d02..9b14d7f11 100644
--- a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
+++ b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
@@ -397,11 +397,12 @@ def _set_intensity_bkg(self, values: object) -> None:
             p.intensity_bkg._value = v
 
     def _invalidate_calc_cache(self) -> None:
-        """Drop the cached included-point mask/list.
+        """
+        Drop the cached included-point mask/list.
 
-        Called whenever the calc-status flags or the point set change, so
-        the cached ``_calc_mask`` / ``_calc_items`` are rebuilt on next
-        access.
+        Called whenever the calc-status flags or the point set change,
+        so the cached ``_calc_mask`` / ``_calc_items`` are rebuilt on
+        next access.
         """
         self._calc_mask_cache = None
         self._calc_items_cache = None
diff --git a/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py b/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py
index 10db261e2..25e0f281c 100644
--- a/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py
+++ b/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py
@@ -144,9 +144,9 @@ class ExcludedRegions(CategoryCollection):
 
     def __init__(self) -> None:
         super().__init__(item_type=ExcludedRegion)
-        # Signature of the last applied mask: (point count, region bounds).
-        # Used to skip the per-iteration re-apply during refinement, where
-        # the grid and region bounds are invariant.
+        # Signature of the last applied mask (point count + region
+        # bounds): lets minimizer iterations skip the re-apply during a
+        # fit, where the grid and region bounds are invariant.
         self._last_applied_signature: tuple | None = None
 
     def _update(
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index ebd3b45a4..596e68161 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -203,22 +203,30 @@ def broad_gauss_sigma_2(self, value: float) -> None:
 
     @property
     def broad_gauss_size_g(self) -> Parameter:
-        """Gaussian isotropic size broadening, additive to σ₂ (μs²/Ų)."""
+        """
+        Gaussian isotropic size broadening, additive to σ₂ (μs²/Ų).
+        """
         return self._broad_gauss_size_g
 
     @broad_gauss_size_g.setter
     def broad_gauss_size_g(self, value: float) -> None:
-        """Set Gaussian isotropic size broadening, additive to σ₂ (μs²/Ų)."""
+        """
+        Set Gaussian isotropic size broadening, additive to σ₂ (μs²/Ų).
+        """
         self._broad_gauss_size_g.value = value
 
     @property
     def broad_gauss_strain_g(self) -> Parameter:
-        """Gaussian isotropic strain broadening, additive to σ₁ (μs/Å)."""
+        """
+        Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).
+        """
         return self._broad_gauss_strain_g
 
     @broad_gauss_strain_g.setter
     def broad_gauss_strain_g(self, value: float) -> None:
-        """Set Gaussian isotropic strain broadening, additive to σ₁ (μs/Å)."""
+        """
+        Set Gaussian isotropic strain broadening, additive to σ₁ (μs/Å).
+        """
         self._broad_gauss_strain_g.value = value
 
 
@@ -366,22 +374,28 @@ def broad_lorentz_gamma_2(self, value: float) -> None:
 
     @property
     def broad_lorentz_size_l(self) -> Parameter:
-        """Lorentzian isotropic size broadening, additive to γ₂ (μs²/Ų)."""
+        """
+        Lorentzian isotropic size broadening, additive to γ₂ (μs²/Ų).
+        """
         return self._broad_lorentz_size_l
 
     @broad_lorentz_size_l.setter
     def broad_lorentz_size_l(self, value: float) -> None:
-        """Set Lorentzian isotropic size broadening, additive to γ₂ (μs²/Ų)."""
+        """Set Lorentzian isotropic size broadening (adds to γ₂)."""
         self._broad_lorentz_size_l.value = value
 
     @property
     def broad_lorentz_strain_l(self) -> Parameter:
-        """Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å)."""
+        """
+        Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å).
+        """
         return self._broad_lorentz_strain_l
 
     @broad_lorentz_strain_l.setter
     def broad_lorentz_strain_l(self, value: float) -> None:
-        """Set Lorentzian isotropic strain broadening, additive to γ₁ (μs/Å)."""
+        """
+        Set Lorentzian isotropic strain broadening (adds to γ₁).
+        """
         self._broad_lorentz_strain_l.value = value
 
 
diff --git a/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py b/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py
index e4032b625..0a77224ad 100644
--- a/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py
+++ b/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py
@@ -976,10 +976,10 @@ def _detect_and_snap_atom(
             multiplicity = position.multiplicity if position is not None else None
             atom._wyckoff_template_cache = coord_template
         elif called_by_minimizer and letter_before and atom._wyckoff_template_cache is not None:
-            # Fast refinement path: letter and space group are fixed for
-            # the duration of a fit, so the resolved orbit template is
-            # stable. Reuse it and only re-snap, skipping the per-template
-            # lstsq orbit search in ``wyckoff_position_info``.
+            # Fast refinement path: letter and space group are fixed
+            # for the duration of a fit, so the resolved orbit template
+            # is stable. Reuse it and only re-snap, skipping the
+            # per-template lstsq orbit search in wyckoff_position_info.
             coord_template = atom._wyckoff_template_cache
             multiplicity = atom._multiplicity.value
         elif letter_before:
diff --git a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
index 286bc05b6..6bf0ab72b 100644
--- a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
+++ b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
@@ -701,9 +701,7 @@ def test_tof_fast_dict_update_refreshes_size_strain():
     # size/strain keys, otherwise refining them is a silent no-op once
     # the cryspy dict is cached.
     import easydiffraction.analysis.calculators.cryspy as MUT
-    from easydiffraction.datablocks.experiment.categories.peak.tof import (
-        TofJorgensenVonDreele,
-    )
+    from easydiffraction.datablocks.experiment.categories.peak.tof import TofJorgensenVonDreele
 
     peak = TofJorgensenVonDreele()
     peak.broad_gauss_size_g = 12.0

From 1c1336792933952296746ccd1f47905d86937503 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sun, 21 Jun 2026 12:17:05 +0200
Subject: [PATCH 12/57] Correct CrysFML lattice-centering intensity scale

---
 docs/dev/issues/index.md                      |  1 +
 ...ercounts-lattice-centering-in-intensity.md | 60 ++++++++++++++++++
 .../analysis/calculators/crysfml.py           | 57 +++++++++++++++++
 .../analysis/calculators/test_crysfml.py      | 62 ++++++++++++++++++-
 4 files changed, 178 insertions(+), 2 deletions(-)
 create mode 100644 docs/dev/issues/open/high_crysfml-undercounts-lattice-centering-in-intensity.md

diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index e37cd2817..14f469e86 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -29,6 +29,7 @@ individual issue files** — not here.
 | 116 | [Add a Static Type Checker to the Quality Gate](open/high_add-a-static-type-checker-to-the-quality-gate.md)                                                                    | `[priority] high`    | Tooling / Correctness                                       |
 | 133 | [Rename `asym_empir_*` and Add the Physical FCJ Asymmetry Model](open/high_rename-asym-empir-and-add-the-physical-fcj-asymmetry-model.md)                                      | `[priority] high`    | Experiment model / Peak profile / API naming                |
 | 169 | [Estimate Neutron Absorption With NCrystal](open/high_estimate-neutron-absorption-with-ncrystal.md)                                                                            | `[priority] high`    | Physics / UX / Optional dependency                          |
+| 178 | [CrysFML Under-counts Lattice Centering in Powder Intensity](open/high_crysfml-undercounts-lattice-centering-in-intensity.md)                                                  | `[priority] high`    | Correctness / External backend / Verification               |
 | 21  | [Clarify CrysPy TOF Background CIF Tag Names](open/medium_clarify-cryspy-tof-background-cif-tag-names.md)                                                                      | `[priority] medium`  | Correctness / Naming                                        |
 | 25  | [Refactor Data `_update` Methods (Split and Unify)](open/medium_refactor-data-update-methods-split-and-unify.md)                                                               | `[priority] medium`  | Maintainability                                             |
 | 29  | [Standardise CIF ID Validator Pattern Across Categories](open/medium_standardise-cif-id-validator-pattern-across-categories.md)                                                | `[priority] medium`  | Consistency                                                 |
diff --git a/docs/dev/issues/open/high_crysfml-undercounts-lattice-centering-in-intensity.md b/docs/dev/issues/open/high_crysfml-undercounts-lattice-centering-in-intensity.md
new file mode 100644
index 000000000..9e6aa33f1
--- /dev/null
+++ b/docs/dev/issues/open/high_crysfml-undercounts-lattice-centering-in-intensity.md
@@ -0,0 +1,60 @@
+# 178. CrysFML Under-counts Lattice Centering in Powder Intensity
+
+**Priority:** `[priority] high`
+
+**Type:** Correctness / External backend / Verification
+
+The CrysFML Python API (both the dict backend
+`tof_powder_pattern_from_dict` / `cw_powder_pattern_from_dict` and the
+CFL backend `patterns_simulation`) computes powder Bragg intensities
+that are too low for **centered** Bravais lattices, by a clean,
+reproducible factor that depends only on the lattice centering. cryspy
+(which reproduces FullProf's absolute scale to <1% across a 16x
+cell-volume range) and FullProf do not have this error.
+
+## Measured discrepancy (`cryspy / crysfml`, absolute, no scale fit)
+
+| Centering          | n (lattice points) | example                | ratio | `(n/(n-1))^2` |
+| ------------------ | ------------------ | ---------------------- | ----- | ------------- |
+| P                  | 1                  | LaB6, PbSO4            | 1.000 | 1             |
+| C, I (and A/B)     | 2                  | Y2O3, NCAF, Fe, C-test | 4.000 | 4             |
+| R (hexagonal axes) | 3                  | R-test                 | 2.250 | 2.25          |
+| F                  | 4                  | Si, CaF2, NaCl         | 1.778 | 16/9          |
+
+The ratio is exactly **`(n / (n - 1))^2`**, stable across wavelength, 2θ
+range and chemistry. This is the signature of CrysFML applying only
+`n - 1` of the `n` lattice translations in the structure-factor sum:
+`|F|_crysfml = (n-1) f` vs the correct `|F| = n f`, so the intensity
+`|F|^2` is low by `(n/(n-1))^2`. It affects CWL and (once the CFL TOF
+branch is implemented) TOF equally. CWL is the only mode currently
+affected in practice because the CFL TOF branch returns zeros (see issue
+134 context and the CFL TOF gap).
+
+## Impact
+
+Single-phase Rietveld fits are unaffected (the scale is refined and the
+peak **shape** is correct). The error matters for **absolute
+intensities, multi-phase weight fractions, and any cross-engine scale
+comparison**, where a centered phase is under-weighted relative to a
+primitive one.
+
+## Workaround in EasyDiffraction (implemented)
+
+`src/easydiffraction/analysis/calculators/crysfml.py` now multiplies
+each phase pattern by `(n/(n-1))^2` (method
+`_apply_centering_intensity_correction`, with `n` from the
+Hermann-Mauguin centering letter via `_lattice_centering_points`). After
+the correction, `crysfml` matches `cryspy` to <0.2% for P/C/I/R/F. The
+correction is keyed only on the centering letter (P/A/B/C/I/R/F), so it
+is independent of structure and wavelength.
+
+## Preferred upstream fix
+
+Fix the centering loop in the CrysFML Python API (or the underlying
+`crysfml08lib` powder path) to include all `n` lattice translations.
+When that lands, **remove the EasyDiffraction workaround** above and
+re-verify P/C/I/R/F give ratio 1.0 without it.
+
+**Depends on:** related to crysfml backend correctness (issues 130, 134)
+but independent — those are profile-shape discrepancies, this is an
+intensity-scale (centering) discrepancy.
diff --git a/src/easydiffraction/analysis/calculators/crysfml.py b/src/easydiffraction/analysis/calculators/crysfml.py
index 1ce2d800c..fbb535462 100644
--- a/src/easydiffraction/analysis/calculators/crysfml.py
+++ b/src/easydiffraction/analysis/calculators/crysfml.py
@@ -215,6 +215,7 @@ def calculate_pattern(
                 f'the CFL backend. Details: {exc}'
             )
             y = [0.0] * int(x.size)
+        y = self._apply_centering_intensity_correction(y, structure)
         y = absorption_correction.apply(y, experiment)
         y = polarization_correction.apply(y, experiment)
         return np.asarray(y)
@@ -559,6 +560,62 @@ def _occupancy_multiplicity_factor(
             return None
         return site_mult / general_mult
 
+    def _apply_centering_intensity_correction(
+        self,
+        y: list[float],
+        structure: Structure,
+    ) -> list[float]:
+        """
+        Scale a CrysFML phase pattern to cryspy's intensity convention.
+
+        The CrysFML Python API (both the dict and the CFL backend)
+        under- counts the lattice-centering contribution to the
+        structure factor: it applies only ``n - 1`` of the ``n`` lattice
+        translations, so for a centered lattice ``|F|_crysfml =
+        (n-1)*f`` while the standard ``|F|_cryspy = n*f`` (cryspy
+        reproduces FullProf to <1% across a 16x cell-volume range). The
+        intensity (``|F|^2``) therefore needs a factor of ``(n /
+        (n-1))**2`` to match cryspy/FullProf. ``n`` is the number of
+        lattice points of the Bravais centering: P=1, A/B/C/I=2, R=3
+        (hexagonal axes), F=4. For P (``n=1``) no correction is applied.
+        See issue on the CrysFML centering scale.
+        """
+        if not y or self._lattice_centering_points(structure) <= 1:
+            return y
+        factor = self._centering_intensity_factor(structure)
+        return [value * factor for value in y]
+
+    @staticmethod
+    def _centering_intensity_factor(structure: Structure) -> float:
+        """
+        Return ``(n/(n-1))**2`` for the structure's lattice centering.
+        """
+        n = CrysfmlCalculator._lattice_centering_points(structure)
+        if n <= 1:
+            return 1.0
+        return (n / (n - 1)) ** 2
+
+    @staticmethod
+    def _lattice_centering_points(structure: Structure) -> int:
+        """
+        Return the number of lattice points for the Bravais centering.
+
+        Derived from the leading letter of the Hermann-Mauguin symbol
+        (P/A/B/C/I/R/F). Unknown letters fall back to 1 (no correction)
+        with a warning.
+        """
+        name_hm = structure.space_group.name_h_m.value
+        letter = name_hm.strip()[:1].upper() if name_hm else 'P'
+        points = {'P': 1, 'A': 2, 'B': 2, 'C': 2, 'I': 2, 'R': 3, 'F': 4}
+        if letter not in points:
+            log.warning(
+                f'[CrysfmlCalculator] Unknown lattice centering '
+                f"'{letter}' in space group '{name_hm}'; applying no "
+                f'intensity-centering correction.'
+            )
+            return 1
+        return points[letter]
+
     @staticmethod
     def _param(source: object, attribute_name: str, default: float) -> float:
         """Return a numeric ``value`` or default."""
diff --git a/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py b/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py
index b1ae891c9..4849c76f9 100644
--- a/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py
+++ b/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py
@@ -31,6 +31,13 @@ def _parameter(value):
     return SimpleNamespace(value=value)
 
 
+def _structure_stub(name_hm='P m -3 m'):
+    """Minimal structure stub carrying only a space-group symbol."""
+    return SimpleNamespace(
+        space_group=SimpleNamespace(name_h_m=_parameter(name_hm)),
+    )
+
+
 def _cw_cfl_experiment_stub(
     x,
     zero,
@@ -88,7 +95,7 @@ def test_crysfml_calculate_pattern_applies_absorption(monkeypatch):
     monkeypatch.setattr(calc, '_crysfml_cfl', lambda s, e: [])
     monkeypatch.setattr(calc, '_calculate_adjusted_pattern', lambda d, e: list(raw))
 
-    out = calc.calculate_pattern(None, experiment)
+    out = calc.calculate_pattern(_structure_stub(), experiment)
 
     expected = np.asarray(raw) * absorption.factor(x, experiment.absorption)
     assert np.allclose(out, expected)
@@ -115,7 +122,7 @@ def test_crysfml_calculate_pattern_applies_polarization(monkeypatch):
     monkeypatch.setattr(calc, '_crysfml_cfl', lambda s, e: [])
     monkeypatch.setattr(calc, '_calculate_adjusted_pattern', lambda d, e: list(raw))
 
-    out = calc.calculate_pattern(None, experiment)
+    out = calc.calculate_pattern(_structure_stub(), experiment)
 
     expected = polarization.apply(raw, experiment)
     assert np.allclose(out, expected)
@@ -245,3 +252,54 @@ def test_crysfml_adjust_pattern_length_truncates():
     long = list(range(10))
     out = calc._adjust_pattern_length(long, target_length=4)
     assert out == [0, 1, 2, 3]
+
+
+def test_crysfml_lattice_centering_points():
+    from easydiffraction.analysis.calculators.crysfml import CrysfmlCalculator
+
+    calc = CrysfmlCalculator()
+    cases = {
+        'P m -3 m': 1,
+        'A m m 2': 2,
+        'B b m m': 2,
+        'C m c m': 2,
+        'I a -3': 2,
+        'R -3 m': 3,
+        'F m -3 m': 4,
+    }
+    for name_hm, expected in cases.items():
+        assert calc._lattice_centering_points(_structure_stub(name_hm)) == expected
+
+
+def test_crysfml_centering_intensity_factor():
+    from easydiffraction.analysis.calculators.crysfml import CrysfmlCalculator
+
+    calc = CrysfmlCalculator()
+    # factor = (n / (n - 1))**2 for centered lattices, 1.0 for primitive.
+    assert calc._centering_intensity_factor(_structure_stub('P m -3 m')) == 1.0
+    assert calc._centering_intensity_factor(_structure_stub('I a -3')) == 4.0
+    assert calc._centering_intensity_factor(_structure_stub('R -3 m')) == pytest.approx(2.25)
+    assert calc._centering_intensity_factor(_structure_stub('F m -3 m')) == pytest.approx(16 / 9)
+
+
+def test_crysfml_unknown_centering_is_no_op():
+    from easydiffraction.analysis.calculators.crysfml import CrysfmlCalculator
+
+    calc = CrysfmlCalculator()
+    assert calc._lattice_centering_points(_structure_stub('Z weird')) == 1
+    assert calc._centering_intensity_factor(_structure_stub('Z weird')) == 1.0
+
+
+def test_crysfml_apply_centering_intensity_correction_scales():
+    from easydiffraction.analysis.calculators.crysfml import CrysfmlCalculator
+
+    calc = CrysfmlCalculator()
+    raw = [1.0, 2.0, 3.0]
+    # I-centered -> x4
+    out_i = calc._apply_centering_intensity_correction(list(raw), _structure_stub('I a -3'))
+    assert out_i == [4.0, 8.0, 12.0]
+    # Primitive -> unchanged (same list, no-op)
+    out_p = calc._apply_centering_intensity_correction(list(raw), _structure_stub('P m -3 m'))
+    assert out_p == raw
+    # Empty pattern (e.g. unsupported TOF) -> unchanged, no structure access
+    assert calc._apply_centering_intensity_correction([], None) == []

From ff647c179f33222131bfc3f7a14b386b4733b992 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sun, 21 Jun 2026 13:35:35 +0200
Subject: [PATCH 13/57] Assert LBCO fit by chi-square and well-constrained Biso

---
 .../test_powder-diffraction_constant-wavelength.py    | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py b/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py
index ca80a49cd..26b775d40 100644
--- a/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py
+++ b/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py
@@ -255,13 +255,14 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
     # Perform fit
     project.analysis.fit()
 
-    # Compare parameter values after fit
-    assert_almost_equal(atom_sites['La'].adp_iso.value, desired=15.0945, decimal=2)
-    assert_almost_equal(atom_sites['Ba'].adp_iso.value, desired=0.5226, decimal=2)
+    # Compare parameter values after fit. La and Ba share one site with
+    # both occupancy and Biso free, so their individual values are
+    # degenerate here (uncertainty ~80) and are not a meaningful
+    # regression target. Assert only the well-constrained Co/O Biso and
+    # the reduced chi-square; the degeneracy is removed by the
+    # constraints in the 2nd fitting below.
     assert_almost_equal(atom_sites['Co'].adp_iso.value, desired=0.2398, decimal=2)
     assert_almost_equal(atom_sites['O'].adp_iso.value, desired=1.4049, decimal=2)
-    assert_almost_equal(atom_sites['La'].occupancy.value, desired=0.011, decimal=2)
-    assert_almost_equal(atom_sites['Ba'].occupancy.value, desired=1.3206, decimal=2)
 
     # Compare fit quality
     assert_almost_equal(

From 8996e5bd3974f16946ada222c3044d5715742ca6 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sun, 21 Jun 2026 20:56:59 +0200
Subject: [PATCH 14/57] Default cutoff_fwhm to automatic tail-aware window

---
 .../experiment/categories/peak/cwl_mixins.py    | 12 ++++++++----
 .../experiment/categories/peak/tof_mixins.py    | 12 ++++++++----
 .../experiment/categories/peak/test_cwl.py      | 16 +++++++++-------
 .../experiment/categories/peak/test_tof.py      | 17 +++++++++--------
 4 files changed, 34 insertions(+), 23 deletions(-)

diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
index 11b77f8d2..f28857752 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
@@ -121,15 +121,16 @@ def __init__(self) -> None:
         self._cutoff_fwhm = NumericDescriptor(
             name='cutoff_fwhm',
             description='Peak-range cutoff in FWHMs (speed vs accuracy; '
-            'FullProf "WDT"). Larger is more accurate but slower.',
+            'FullProf "WDT"). 0 = automatic (safe, tail-aware); a positive '
+            'value is a literal cutoff and is faster but truncates more.',
             units='',
             display_handler=DisplayHandler(
                 display_name='Cutoff (FWHM)',
                 latex_name='WDT',
             ),
             value_spec=AttributeSpec(
-                default=80.0,
-                validator=RangeValidator(gt=0.0),
+                default=0.0,
+                validator=RangeValidator(ge=0.0),
             ),
             tags=TagSpec(
                 edi_names=['_peak.cutoff_fwhm'],
@@ -147,7 +148,10 @@ def cutoff_fwhm(self) -> NumericDescriptor:
         Peak-range cutoff in FWHMs (speed vs accuracy).
 
         The profile is evaluated only within this many FWHMs of each
-        peak; larger values are more accurate but slower. Mirrors
+        peak. ``0`` (default) selects an automatic, tail-aware window
+        that is effectively untruncated for broad/Lorentzian patterns
+        (safe for refinement) yet tight for sharp ones; a positive value
+        is a literal cutoff (faster, truncates more) and mirrors
         FullProf's ``WDT``. Reading returns the underlying descriptor;
         assigning updates its value.
         """
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index 596e68161..b8475d004 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -123,15 +123,16 @@ def __init__(self) -> None:
         self._cutoff_fwhm = NumericDescriptor(
             name='cutoff_fwhm',
             description='Peak-range cutoff in FWHMs (speed vs accuracy; '
-            'FullProf "WDT"). Larger is more accurate but slower.',
+            'FullProf "WDT"). 0 = automatic (safe, tail-aware); a positive '
+            'value is a literal cutoff and is faster but truncates more.',
             units='',
             display_handler=DisplayHandler(
                 display_name='Cutoff (FWHM)',
                 latex_name='WDT',
             ),
             value_spec=AttributeSpec(
-                default=10.0,
-                validator=RangeValidator(gt=0.0),
+                default=0.0,
+                validator=RangeValidator(ge=0.0),
             ),
             tags=TagSpec(
                 edi_names=['_peak.cutoff_fwhm'],
@@ -145,7 +146,10 @@ def cutoff_fwhm(self) -> NumericDescriptor:
         Peak-range cutoff in FWHMs (speed vs accuracy).
 
         The profile is evaluated only within this many FWHMs of each
-        peak; larger values are more accurate but slower. Mirrors
+        peak. ``0`` (default) selects an automatic, tail-aware window
+        that is effectively untruncated for broad/Lorentzian patterns
+        (safe for refinement) yet tight for sharp ones; a positive value
+        is a literal cutoff (faster, truncates more) and mirrors
         FullProf's ``WDT``. Reading returns the underlying descriptor;
         assigning updates its value.
         """
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
index 81bad086c..c4ee91cef 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
@@ -37,16 +37,18 @@ def test_cwl_peak_classes_expose_expected_parameters_and_category():
     assert {'asym_fcj_1', 'asym_fcj_2'}.issubset(names_tch)
 
 
-def test_cwl_cutoff_fwhm_rejects_non_positive():
-    # Review F3: non-positive cutoff_fwhm is invalid boundary input.
+def test_cwl_cutoff_fwhm_default_auto_rejects_negative():
+    # cutoff_fwhm defaults to 0 (automatic, tail-aware window); 0 and
+    # positive (literal cutoff) values are valid, negatives are not.
     import pytest
 
     from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
 
     peak = CwlPseudoVoigt()
-    assert peak.cutoff_fwhm.value > 0
-    for bad in (0.0, -3.0):
-        with pytest.raises(TypeError, match='outside'):
-            peak.cutoff_fwhm = bad
-    peak.cutoff_fwhm = 25.0
+    assert peak.cutoff_fwhm.value == 0.0  # automatic by default
+    with pytest.raises(TypeError, match='outside'):
+        peak.cutoff_fwhm = -3.0
+    peak.cutoff_fwhm = 0.0  # auto stays valid
+    assert peak.cutoff_fwhm.value == 0.0
+    peak.cutoff_fwhm = 25.0  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 25.0
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
index 79c19000e..785dbe63f 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
@@ -53,15 +53,16 @@ def test_tof_jorgensen_descriptions_match_peak_profile_enum():
     )
 
 
-def test_tof_cutoff_fwhm_rejects_non_positive():
-    # Review F3: cutoff_fwhm is a number of FWHMs; non-positive is invalid
-    # boundary input and must be rejected, while positive values are kept.
+def test_tof_cutoff_fwhm_default_auto_rejects_negative():
+    # cutoff_fwhm defaults to 0 (automatic, tail-aware window); 0 and
+    # positive (literal cutoff) values are valid, negatives are not.
     import pytest
 
     peak = TofJorgensenVonDreele()
-    assert peak.cutoff_fwhm.value > 0  # safe default
-    for bad in (0.0, -1.0):
-        with pytest.raises(TypeError, match='outside'):
-            peak.cutoff_fwhm = bad
-    peak.cutoff_fwhm = 7.5
+    assert peak.cutoff_fwhm.value == 0.0  # automatic by default
+    with pytest.raises(TypeError, match='outside'):
+        peak.cutoff_fwhm = -1.0
+    peak.cutoff_fwhm = 0.0  # auto stays valid
+    assert peak.cutoff_fwhm.value == 0.0
+    peak.cutoff_fwhm = 7.5  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 7.5

From 1f0797c4530fce155adbb09cb4a158845b1e66ca Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Sun, 21 Jun 2026 20:57:00 +0200
Subject: [PATCH 15/57] Match verification cutoffs to FullProf Wdt; assert
 fixed TOF JvD pages

---
 docs/docs/verification/index.md               |  9 +++----
 .../verification/pd-neut-cwl_LBCO_basic.ipynb |  4 +++
 .../verification/pd-neut-cwl_LBCO_basic.py    |  4 +++
 ...-neut-cwl_LBCO_preferred-orientation.ipynb |  4 +++
 .../pd-neut-cwl_LBCO_preferred-orientation.py |  4 +++
 .../verification/pd-neut-cwl_LaB6_11B.ipynb   |  4 +++
 .../docs/verification/pd-neut-cwl_LaB6_11B.py |  4 +++
 .../pd-neut-cwl_LaB6_absorption.ipynb         |  4 +++
 .../pd-neut-cwl_LaB6_absorption.py            |  4 +++
 .../verification/pd-neut-cwl_LaB6_basic.ipynb |  4 +++
 .../verification/pd-neut-cwl_LaB6_basic.py    |  4 +++
 .../pd-neut-cwl_LaB6_fcj-asymmetry.ipynb      |  4 +++
 .../pd-neut-cwl_LaB6_fcj-asymmetry.py         |  4 +++
 .../pd-neut-cwl_LaB6_sycos-sysin.ipynb        |  4 +++
 .../pd-neut-cwl_LaB6_sycos-sysin.py           |  4 +++
 .../pd-neut-cwl_PbSO4_basic.ipynb             |  4 +++
 .../verification/pd-neut-cwl_PbSO4_basic.py   |  4 +++
 .../pd-neut-cwl_PbSO4_beba-asymmetry.ipynb    |  4 +++
 .../pd-neut-cwl_PbSO4_beba-asymmetry.py       |  4 +++
 .../pd-neut-cwl_Y2O3_beta-adp.ipynb           |  4 +++
 .../verification/pd-neut-cwl_Y2O3_beta-adp.py |  4 +++
 .../pd-neut-cwl_Y2O3_isotropic-adp.ipynb      |  4 +++
 .../pd-neut-cwl_Y2O3_isotropic-adp.py         |  4 +++
 .../pd-neut-tof_Fe_pseudo-voigt.ipynb         |  4 +++
 .../pd-neut-tof_Fe_pseudo-voigt.py            |  4 +++
 ...d-neut-tof_NCAF_jorgensen-von-dreele.ipynb |  4 +++
 .../pd-neut-tof_NCAF_jorgensen-von-dreele.py  |  4 +++
 ..._Si_jorgensen-von-dreele-size-strain.ipynb | 23 +++++++---------
 ...tof_Si_jorgensen-von-dreele-size-strain.py | 23 +++++++---------
 .../pd-neut-tof_Si_jorgensen-von-dreele.ipynb | 26 ++++++++++++++-----
 .../pd-neut-tof_Si_jorgensen-von-dreele.py    | 20 +++++++++-----
 .../pd-neut-tof_Si_jorgensen.ipynb            |  4 +++
 .../verification/pd-neut-tof_Si_jorgensen.py  |  4 +++
 .../pd-xray-cwl_LiF_doublet.ipynb             |  4 +++
 .../verification/pd-xray-cwl_LiF_doublet.py   |  4 +++
 .../verification/pd-xray-cwl_LiF_single.ipynb |  4 +++
 .../verification/pd-xray-cwl_LiF_single.py    |  4 +++
 .../pd-xray-cwl_LiF_single_absorption.ipynb   |  4 +++
 .../pd-xray-cwl_LiF_single_absorption.py      |  4 +++
 .../pd-xray-cwl_LiF_single_polarization.ipynb |  4 +++
 .../pd-xray-cwl_LiF_single_polarization.py    |  4 +++
 .../pd-xray-cwl_PbSO4_round-robin.ipynb       |  4 +++
 .../pd-xray-cwl_PbSO4_round-robin.py          |  4 +++
 43 files changed, 208 insertions(+), 45 deletions(-)

diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md
index 57fad9f4e..4114a5500 100644
--- a/docs/docs/verification/index.md
+++ b/docs/docs/verification/index.md
@@ -77,14 +77,13 @@ term); these are marked below and inside the notebook.
   "Npr=9", Gaussian limit).
 - [pd-neut-tof Si Jorgensen-Von Dreele](pd-neut-tof_Si_jorgensen-von-dreele.ipynb)
   – **Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)**
-  profile with Lorentzian terms (FullProf "Npr=9"). _Known difference:
-  cryspy TOF Lorentzian discrepancy._
+  profile with Lorentzian terms (FullProf "Npr=9"). Agrees with FullProf
+  after the cryspy single-FWHM and TOF Lorentz-factor fixes (issue #49).
 - [pd-neut-tof Si Jorgensen-Von Dreele + size/strain](pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)
   – **isotropic microstructural size/strain broadening** on the
   Jorgensen-Von Dreele profile (`size_g`/`strain_g`,
-  `size_l`/`strain_l`). _Known difference: requires the updated cryspy
-  backend (TOF size/strain wiring + Jorgensen-Von Dreele fix, cryspy
-  issue #49) and TOF scale._
+  `size_l`/`strain_l`). Agrees with FullProf after the cryspy TOF
+  size/strain wiring and Jorgensen-Von Dreele fix (issue #49).
 
 ## Powder, X-Ray, Constant Wavelength
 
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb b/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb
index 4f5a801b9..b29030c80 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb
@@ -203,6 +203,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_basic.py b/docs/docs/verification/pd-neut-cwl_LBCO_basic.py
index 09f0bce4f..f46900c7a 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_basic.py
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_basic.py
@@ -123,6 +123,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (30.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 30.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
index 3567e7057..efcbbac89 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
@@ -217,6 +217,10 @@
     "    index_l=FULLPROF_PR_3,\n",
     ")\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py
index 6b0bb9077..d4e78e341 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py
@@ -137,6 +137,10 @@
     index_l=FULLPROF_PR_3,
 )
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (30.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 30.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb
index 6408f8769..24f1f58f8 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb
@@ -177,6 +177,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_11B.py b/docs/docs/verification/pd-neut-cwl_LaB6_11B.py
index 53e7c30da..e5887cf59 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_11B.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_11B.py
@@ -97,6 +97,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (12.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 12.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb
index f3b31a0de..832a7ddbf 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb
@@ -181,6 +181,10 @@
     "experiment.absorption.type = 'cylinder-hewat'\n",
     "experiment.absorption.mu_r = FULLPROF_MU_R\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py
index 7275745ce..1256de026 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py
@@ -101,6 +101,10 @@
 experiment.absorption.type = 'cylinder-hewat'
 experiment.absorption.mu_r = FULLPROF_MU_R
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (12.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 12.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb
index c51121383..edbb5c243 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb
@@ -177,6 +177,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_basic.py b/docs/docs/verification/pd-neut-cwl_LaB6_basic.py
index e0cd8bc60..7c9d00814 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_basic.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_basic.py
@@ -97,6 +97,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (12.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 12.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
index c753e3558..2b7e83fcc 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
@@ -180,6 +180,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py
index 038a4709c..2a630613e 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py
@@ -100,6 +100,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (12.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 12.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
index d964ac468..0c66d7ade 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
@@ -181,6 +181,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
index 2ae1e6bdd..cb84f9031 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
@@ -101,6 +101,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (12.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 12.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb
index 666338370..13570319b 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb
@@ -210,6 +210,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py
index 173baf1aa..0e04d692a 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py
@@ -130,6 +130,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (30.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 30.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
index 020be7474..d64337b63 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
@@ -212,6 +212,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py
index 711e59632..896e4ef5f 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py
@@ -132,6 +132,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (30.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 30.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
index 866578a4a..8d6789ca5 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
@@ -211,6 +211,10 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=12.0)\n",
     "experiment.excluded_regions.create(id='2', start=137.5, end=180.0)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (20.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 20.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py
index b18f541bf..4e5104dce 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py
@@ -131,6 +131,10 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=12.0)
 experiment.excluded_regions.create(id='2', start=137.5, end=180.0)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (20.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 20.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
index d5fbfc9ab..0062c0717 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
@@ -198,6 +198,10 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=12.0)\n",
     "experiment.excluded_regions.create(id='2', start=137.5, end=180.0)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (20.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 20.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py
index 37d3df7f4..32421f3da 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py
@@ -118,6 +118,10 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=12.0)
 experiment.excluded_regions.create(id='2', start=137.5, end=180.0)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (20.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 20.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
index 7cd7b2005..511d4bff6 100644
--- a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
@@ -178,6 +178,10 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=40000.0)\n",
     "experiment.excluded_regions.create(id='2', start=130000.0, end=180000.0)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py
index 8592b87c6..8f6eb0e8e 100644
--- a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py
+++ b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py
@@ -98,6 +98,10 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=40000.0)
 experiment.excluded_regions.create(id='2', start=130000.0, end=180000.0)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (12.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 12.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
index 476324986..692fdc0f1 100644
--- a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
+++ b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
@@ -232,6 +232,10 @@
     "experiment.excluded_regions.create(id='1', start=0, end=30000)\n",
     "experiment.excluded_regions.create(id='2', start=50000, end=200000)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (40.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 40.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py
index bdd2df408..7c3230dd2 100644
--- a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py
+++ b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py
@@ -152,6 +152,10 @@
 experiment.excluded_regions.create(id='1', start=0, end=30000)
 experiment.excluded_regions.create(id='2', start=50000, end=200000)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (40.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 40.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
index 0027e9029..09ea17100 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
@@ -30,11 +30,9 @@
     "the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n",
     "time-of-flight powder pattern.\n",
     "\n",
-    "**Refinement:** only the overall scale. Known difference: requires the\n",
-    "updated cryspy backend (TOF size/strain wiring + Jorgensen-Von Dreele\n",
-    "pseudo-Voigt fix, cryspy issue #49) which is not yet released, plus the\n",
-    "separate TOF intensity-scale convention. Until then this page is a\n",
-    "known issue.\n",
+    "**Refinement:** only the overall scale. With the cryspy TOF size/strain\n",
+    "wiring and the Jorgensen-Von Dreele pseudo-Voigt fix (cryspy issue\n",
+    "#49), the refined pattern agrees with FullProf.\n",
     "\n",
     "cryspy's size/strain are raw additive coefficients\n",
     "(`size_g`→σ₂, `strain_g`→σ₁, `size_l`→γ₂, `strain_l`→γ₁), so the\n",
@@ -212,6 +210,10 @@
     "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
     "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (8.2 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 8.2\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
@@ -287,11 +289,9 @@
    "source": [
     "## Agreement check\n",
     "\n",
-    "Marked as a known difference: the agreement needs the updated cryspy\n",
-    "backend (TOF size/strain wiring + Jorgensen-Von Dreele fix, cryspy\n",
-    "issue #49) and the TOF intensity-scale convention, none of which are in\n",
-    "the released cryspy yet. The check is asserted separately so it cannot\n",
-    "mask the other verification pages."
+    "With the cryspy TOF size/strain wiring and Jorgensen-Von Dreele fix\n",
+    "(cryspy issue #49), the refined cryspy pattern now agrees with\n",
+    "FullProf."
    ]
   },
   {
@@ -309,9 +309,6 @@
     "            calc_ed_cryspy_refined,\n",
     "        ),\n",
     "    ],\n",
-    "    known_discrepancy=True,\n",
-    "    reason='Needs released cryspy with TOF size/strain wiring, '\n",
-    "    'Jorgensen-Von Dreele fix (cryspy issue #49), and TOF scale.',\n",
     ")"
    ]
   }
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
index 7f49565e7..499e88c52 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
@@ -5,11 +5,9 @@
 # the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon
 # time-of-flight powder pattern.
 #
-# **Refinement:** only the overall scale. Known difference: requires the
-# updated cryspy backend (TOF size/strain wiring + Jorgensen-Von Dreele
-# pseudo-Voigt fix, cryspy issue #49) which is not yet released, plus the
-# separate TOF intensity-scale convention. Until then this page is a
-# known issue.
+# **Refinement:** only the overall scale. With the cryspy TOF size/strain
+# wiring and the Jorgensen-Von Dreele pseudo-Voigt fix (cryspy issue
+# #49), the refined pattern agrees with FullProf.
 #
 # cryspy's size/strain are raw additive coefficients
 # (`size_g`→σ₂, `strain_g`→σ₁, `size_l`→γ₂, `strain_l`→γ₁), so the
@@ -132,6 +130,10 @@
 experiment.excluded_regions.create(id='1', start=0, end=5000)
 experiment.excluded_regions.create(id='2', start=10000, end=100000)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (8.2 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 8.2
+
 project.experiments.add(experiment)
 
 # %% [markdown]
@@ -178,11 +180,9 @@
 # %% [markdown]
 # ## Agreement check
 #
-# Marked as a known difference: the agreement needs the updated cryspy
-# backend (TOF size/strain wiring + Jorgensen-Von Dreele fix, cryspy
-# issue #49) and the TOF intensity-scale convention, none of which are in
-# the released cryspy yet. The check is asserted separately so it cannot
-# mask the other verification pages.
+# With the cryspy TOF size/strain wiring and Jorgensen-Von Dreele fix
+# (cryspy issue #49), the refined cryspy pattern now agrees with
+# FullProf.
 
 # %%
 verify.assert_patterns_agree(
@@ -193,7 +193,4 @@
             calc_ed_cryspy_refined,
         ),
     ],
-    known_discrepancy=True,
-    reason='Needs released cryspy with TOF size/strain wiring, '
-    'Jorgensen-Von Dreele fix (cryspy issue #49), and TOF scale.',
 )
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
index e3b514a24..4f27908f7 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
@@ -29,8 +29,9 @@
     "Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n",
     "time-of-flight powder pattern.\n",
     "\n",
-    "**Refinement:** the overall scale and the Lorentzian γ₁. Known\n",
-    "difference: cryspy's TOF Lorentzian does not fully match FullProf."
+    "**Refinement:** the overall scale and the Lorentzian γ₁. With the\n",
+    "cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF Lorentz-factor\n",
+    "fix (cryspy issue #49), the refined pattern agrees with FullProf."
    ]
   },
   {
@@ -190,6 +191,10 @@
     "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
     "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (8.2 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 8.2\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
@@ -243,7 +248,7 @@
     "# experiment.linked_structures['si'].scale = 16.558439186694915\n",
     "# experiment.peak.broad_lorentz_gamma_1 = 9.998261092381231\n",
     "experiment.linked_structures['si'].scale.free = True\n",
-    "experiment.peak.broad_lorentz_gamma_1.free = True\n",
+    "# experiment.peak.broad_lorentz_gamma_1.free = True\n",
     "\n",
     "project.analysis.fit()\n",
     "project.display.fit.results()\n",
@@ -288,8 +293,9 @@
    "source": [
     "## Agreement check\n",
     "\n",
-    "cryspy is the known-bad comparison, asserted separately so it cannot\n",
-    "mask the gated comparison above."
+    "With the cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF\n",
+    "Lorentz-factor fix (cryspy issue #49), the refined cryspy pattern now\n",
+    "agrees with FullProf."
    ]
   },
   {
@@ -307,10 +313,16 @@
     "            calc_ed_cryspy_refined,\n",
     "        ),\n",
     "    ],\n",
-    "    known_discrepancy=True,\n",
-    "    reason='cryspy TOF Lorentzian discrepancy.',\n",
     ")"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "19",
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
index 7a00f0f66..6d2ce2ec9 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
@@ -4,8 +4,9 @@
 # Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon
 # time-of-flight powder pattern.
 #
-# **Refinement:** the overall scale and the Lorentzian γ₁. Known
-# difference: cryspy's TOF Lorentzian does not fully match FullProf.
+# **Refinement:** the overall scale and the Lorentzian γ₁. With the
+# cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF Lorentz-factor
+# fix (cryspy issue #49), the refined pattern agrees with FullProf.
 
 # %%
 import easydiffraction as edi
@@ -110,6 +111,10 @@
 experiment.excluded_regions.create(id='1', start=0, end=5000)
 experiment.excluded_regions.create(id='2', start=10000, end=100000)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (8.2 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 8.2
+
 project.experiments.add(experiment)
 
 # %% [markdown]
@@ -139,7 +144,7 @@
 # experiment.linked_structures['si'].scale = 16.558439186694915
 # experiment.peak.broad_lorentz_gamma_1 = 9.998261092381231
 experiment.linked_structures['si'].scale.free = True
-experiment.peak.broad_lorentz_gamma_1.free = True
+# experiment.peak.broad_lorentz_gamma_1.free = True
 
 project.analysis.fit()
 project.display.fit.results()
@@ -165,8 +170,9 @@
 # %% [markdown]
 # ## Agreement check
 #
-# cryspy is the known-bad comparison, asserted separately so it cannot
-# mask the gated comparison above.
+# With the cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF
+# Lorentz-factor fix (cryspy issue #49), the refined cryspy pattern now
+# agrees with FullProf.
 
 # %%
 verify.assert_patterns_agree(
@@ -177,6 +183,6 @@
             calc_ed_cryspy_refined,
         ),
     ],
-    known_discrepancy=True,
-    reason='cryspy TOF Lorentzian discrepancy.',
 )
+
+# %%
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
index 005a222b9..c8eaff9be 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
@@ -184,6 +184,10 @@
     "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
     "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen.py
index 9cd155edb..cc7420ee9 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.py
@@ -104,6 +104,10 @@
 experiment.excluded_regions.create(id='1', start=0, end=5000)
 experiment.excluded_regions.create(id='2', start=10000, end=100000)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (30.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 30.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb
index 837d1730e..8b2badce5 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb
@@ -190,6 +190,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_doublet.py b/docs/docs/verification/pd-xray-cwl_LiF_doublet.py
index 1a237810d..4c6bebdef 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_doublet.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_doublet.py
@@ -110,6 +110,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (48.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 48.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb
index c517bac2a..1f022589c 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb
@@ -180,6 +180,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single.py b/docs/docs/verification/pd-xray-cwl_LiF_single.py
index 1fad55c37..0982fd2c2 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single.py
@@ -100,6 +100,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (48.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 48.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb
index 6ba47b2a1..bf4a6e264 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb
@@ -184,6 +184,10 @@
     "experiment.absorption.type = 'cylinder-hewat'\n",
     "experiment.absorption.mu_r = FULLPROF_MU_R\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py
index 74b548c6f..58ae2f8c3 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py
@@ -104,6 +104,10 @@
 experiment.absorption.type = 'cylinder-hewat'
 experiment.absorption.mu_r = FULLPROF_MU_R
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (48.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 48.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb
index 4b8bcb7ea..ea0353dec 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb
@@ -185,6 +185,10 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py
index 549821f29..ddcb86774 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py
@@ -105,6 +105,10 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (48.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 48.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]
diff --git a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb
index 0aec110f6..e97e61182 100644
--- a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb
@@ -226,6 +226,10 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=10.0)\n",
     "experiment.excluded_regions.create(id='2', start=154.0, end=180.0)\n",
     "\n",
+    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
+    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
+    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "\n",
     "project.experiments.add(experiment)"
    ]
   },
diff --git a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py
index dfe4153d6..bec4e36a0 100644
--- a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py
+++ b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py
@@ -146,6 +146,10 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=10.0)
 experiment.excluded_regions.create(id='2', start=154.0, end=180.0)
 
+# Match cryspy's peak-range cutoff to the FullProf Wdt used for
+# this reference (48.0 FWHM) so both engines truncate identically.
+experiment.peak.cutoff_fwhm = 48.0
+
 project.experiments.add(experiment)
 
 # %% [markdown]

From 5ba71617c4836a4304b1a9a167ee8950a6ab8626 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 08:23:01 +0200
Subject: [PATCH 16/57] Add cutoff_fwhm_auto_floor peak parameter for auto
 cutoff

Expose the automatic peak-range cutoff floor as a public per-experiment
peak parameter (cutoff_fwhm_auto_floor, default 1e-6, valid in (0, 1)) on
the TOF and CWL peak categories, plumbed to the cryspy calculator dict
(profile_wdt_auto_floor). Used only in automatic mode (cutoff_fwhm = 0):
raising it speeds up broad/Lorentzian fits, smaller keeps more tail.
---
 .../analysis/calculators/cryspy.py            |  6 +++
 .../experiment/categories/peak/cwl_mixins.py  | 41 +++++++++++++++++++
 .../experiment/categories/peak/tof_mixins.py  | 41 +++++++++++++++++++
 .../experiment/categories/peak/test_cwl.py    | 17 ++++++++
 .../experiment/categories/peak/test_tof.py    | 15 +++++++
 5 files changed, 120 insertions(+)

diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py
index 4c257bd37..3c159e0c4 100644
--- a/src/easydiffraction/analysis/calculators/cryspy.py
+++ b/src/easydiffraction/analysis/calculators/cryspy.py
@@ -845,6 +845,10 @@ def _update_experiment_in_cryspy_dict(
                 # Peak-range cutoff (FullProf "WDT"): speed vs accuracy.
                 if hasattr(experiment.peak, 'cutoff_fwhm'):
                     cryspy_expt_dict['profile_wdt'] = experiment.peak.cutoff_fwhm.value
+                if hasattr(experiment.peak, 'cutoff_fwhm_auto_floor'):
+                    cryspy_expt_dict['profile_wdt_auto_floor'] = (
+                        experiment.peak.cutoff_fwhm_auto_floor.value
+                    )
 
                 if 'asymmetry_parameters' in cryspy_expt_dict:
                     cryspy_asymmetry = cryspy_expt_dict['asymmetry_parameters']
@@ -1382,6 +1386,8 @@ def _update_tof_peak_in_cryspy_dict(
     # both the recreate-object and minimizer fast paths.
     if hasattr(peak, 'cutoff_fwhm'):
         cryspy_expt_dict['profile_wdt'] = peak.cutoff_fwhm.value
+    if hasattr(peak, 'cutoff_fwhm_auto_floor'):
+        cryspy_expt_dict['profile_wdt_auto_floor'] = peak.cutoff_fwhm_auto_floor.value
     # Microstructural isotropic size/strain (additive to sigma/gamma).
     # The CIF/object-recreate path emits these, but the minimizer
     # fast-dict path must refresh them too, otherwise refining them is a
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
index f28857752..b51f6d897 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
@@ -137,6 +137,26 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.cutoff_fwhm'],
             ),
         )
+        self._cutoff_fwhm_auto_floor = NumericDescriptor(
+            name='cutoff_fwhm_auto_floor',
+            description='Automatic-cutoff floor: the fraction of the peak '
+            'height the auto window retains. Only used when cutoff_fwhm = 0 '
+            '(automatic). Smaller keeps more of the tail (slower, safer); '
+            'larger truncates earlier (faster).',
+            units='',
+            display_handler=DisplayHandler(
+                display_name='Auto-cutoff floor',
+                latex_name=r'WDT_{\mathrm{floor}}',
+            ),
+            value_spec=AttributeSpec(
+                default=1.0e-6,
+                validator=RangeValidator(gt=0.0, lt=1.0),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.cutoff_fwhm_auto_floor'],
+                cif_names=['_easydiffraction_peak.cutoff_fwhm_auto_floor'],
+            ),
+        )
 
     # ------------------------------------------------------------------
     #  Public properties
@@ -162,6 +182,27 @@ def cutoff_fwhm(self, value: float) -> None:
         """Set the peak-range cutoff (FWHMs)."""
         self._cutoff_fwhm.value = value
 
+    @property
+    def cutoff_fwhm_auto_floor(self) -> NumericDescriptor:
+        """
+        Automatic-cutoff floor as a fraction of peak height.
+
+        Only used when :attr:`cutoff_fwhm` is ``0`` (automatic). The auto
+        window extends until the profile falls to this fraction of the
+        peak height, so a smaller value keeps more of the (Lorentzian)
+        tail — slower but safer — and a larger value truncates earlier
+        (faster). The default ``1e-6`` is effectively untruncated;
+        raising it (e.g. ``1e-5``) speeds up broad/Lorentzian fits while
+        staying within ~0.4σ of the untruncated result. Reading returns
+        the underlying descriptor; assigning updates its value.
+        """
+        return self._cutoff_fwhm_auto_floor
+
+    @cutoff_fwhm_auto_floor.setter
+    def cutoff_fwhm_auto_floor(self, value: float) -> None:
+        """Set the automatic-cutoff floor (fraction of peak height)."""
+        self._cutoff_fwhm_auto_floor.value = value
+
     @property
     def broad_gauss_u(self) -> Parameter:
         """
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index b8475d004..02369ea99 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -139,6 +139,26 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.cutoff_fwhm'],
             ),
         )
+        self._cutoff_fwhm_auto_floor = NumericDescriptor(
+            name='cutoff_fwhm_auto_floor',
+            description='Automatic-cutoff floor: the fraction of the peak '
+            'height the auto window retains. Only used when cutoff_fwhm = 0 '
+            '(automatic). Smaller keeps more of the tail (slower, safer); '
+            'larger truncates earlier (faster).',
+            units='',
+            display_handler=DisplayHandler(
+                display_name='Auto-cutoff floor',
+                latex_name=r'WDT_{\mathrm{floor}}',
+            ),
+            value_spec=AttributeSpec(
+                default=1.0e-6,
+                validator=RangeValidator(gt=0.0, lt=1.0),
+            ),
+            tags=TagSpec(
+                edi_names=['_peak.cutoff_fwhm_auto_floor'],
+                cif_names=['_easydiffraction_peak.cutoff_fwhm_auto_floor'],
+            ),
+        )
 
     @property
     def cutoff_fwhm(self) -> NumericDescriptor:
@@ -160,6 +180,27 @@ def cutoff_fwhm(self, value: float) -> None:
         """Set the peak-range cutoff (FWHMs)."""
         self._cutoff_fwhm.value = value
 
+    @property
+    def cutoff_fwhm_auto_floor(self) -> NumericDescriptor:
+        """
+        Automatic-cutoff floor as a fraction of peak height.
+
+        Only used when :attr:`cutoff_fwhm` is ``0`` (automatic). The auto
+        window extends until the profile falls to this fraction of the
+        peak height, so a smaller value keeps more of the (Lorentzian)
+        tail — slower but safer — and a larger value truncates earlier
+        (faster). The default ``1e-6`` is effectively untruncated;
+        raising it (e.g. ``1e-5``) speeds up broad/Lorentzian fits while
+        staying within ~0.4σ of the untruncated result. Reading returns
+        the underlying descriptor; assigning updates its value.
+        """
+        return self._cutoff_fwhm_auto_floor
+
+    @cutoff_fwhm_auto_floor.setter
+    def cutoff_fwhm_auto_floor(self, value: float) -> None:
+        """Set the automatic-cutoff floor (fraction of peak height)."""
+        self._cutoff_fwhm_auto_floor.value = value
+
     @property
     def broad_gauss_sigma_0(self) -> Parameter:
         """
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
index c4ee91cef..557a68cbe 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
@@ -52,3 +52,20 @@ def test_cwl_cutoff_fwhm_default_auto_rejects_negative():
     assert peak.cutoff_fwhm.value == 0.0
     peak.cutoff_fwhm = 25.0  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 25.0
+
+
+def test_cwl_cutoff_fwhm_auto_floor_default_and_bounds():
+    # cutoff_fwhm_auto_floor is the peak-height fraction the automatic
+    # window retains; defaults to 1e-6 and must lie in (0, 1).
+    import pytest
+
+    from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
+
+    peak = CwlPseudoVoigt()
+    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-6  # default
+    with pytest.raises(TypeError, match='outside'):
+        peak.cutoff_fwhm_auto_floor = 0.0  # must be > 0
+    with pytest.raises(TypeError, match='outside'):
+        peak.cutoff_fwhm_auto_floor = 1.0  # must be < 1
+    peak.cutoff_fwhm_auto_floor = 1.0e-5  # looser (faster, broad-Lorentzian)
+    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-5
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
index 785dbe63f..c42ea5973 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
@@ -66,3 +66,18 @@ def test_tof_cutoff_fwhm_default_auto_rejects_negative():
     assert peak.cutoff_fwhm.value == 0.0
     peak.cutoff_fwhm = 7.5  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 7.5
+
+
+def test_tof_cutoff_fwhm_auto_floor_default_and_bounds():
+    # cutoff_fwhm_auto_floor is the peak-height fraction the automatic
+    # window retains; defaults to 1e-6 and must lie in (0, 1).
+    import pytest
+
+    peak = TofJorgensenVonDreele()
+    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-6  # default
+    with pytest.raises(TypeError, match='outside'):
+        peak.cutoff_fwhm_auto_floor = 0.0  # must be > 0
+    with pytest.raises(TypeError, match='outside'):
+        peak.cutoff_fwhm_auto_floor = 1.0  # must be < 1
+    peak.cutoff_fwhm_auto_floor = 1.0e-5  # looser (faster, broad-Lorentzian)
+    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-5

From 0394a81e1f514395b191d515e8548a493bd616a4 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 08:23:10 +0200
Subject: [PATCH 17/57] Add issue 179 on automatic cutoff_fwhm detection

Document the investigation into an S/N-aware automatic peak-range cutoff:
the current eta-only window does not work equally well across examples
and a single global floor cannot satisfy both high-S/N x-ray and low-S/N
neutron data. Records the sweep evidence and candidate mechanisms.
---
 docs/dev/issues/index.md                      |  1 +
 ..._better-automatic-cutoff-fwhm-detection.md | 96 +++++++++++++++++++
 2 files changed, 97 insertions(+)
 create mode 100644 docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md

diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index 14f469e86..e8bca0101 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -70,6 +70,7 @@ individual issue files** — not here.
 | 171 | [Add External References for Missing TOF Profile Verification](open/medium_add-external-references-for-missing-tof-profile-verification.md)                                    | `[priority] medium`  | Verification / External reference                           |
 | 174 | [Bulk Write-Back of Calculated Intensity During Fits](open/medium_bulk-write-back-of-calculated-intensity-during-fits.md)                                                      | `[priority] medium`  | Performance                                                 |
 | 175 | [Avoid the CIF Round-Trip on Every Public `calculate()`](open/medium_avoid-cif-round-trip-on-every-public-calculate.md)                                                        | `[priority] medium`  | Performance                                                 |
+| 179 | [Investigate a Better Automatic `cutoff_fwhm` Detection Mechanism](open/medium_better-automatic-cutoff-fwhm-detection.md)                                                      | `[priority] medium`  | Performance / Engine feature                                |
 | 9   | [Add Future Enum Extensions](open/low_add-future-enum-extensions.md)                                                                                                           | `[priority] low`     | Design improvement                                          |
 | 10  | [Unify Project-Level Update Orchestration](open/low_unify-project-level-update-orchestration.md)                                                                               | `[priority] low`     | Maintainability                                             |
 | 11  | [Document Category `_update` Contract](open/low_document-category-update-contract.md)                                                                                          | `[priority] low`     | Maintainability                                             |
diff --git a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
new file mode 100644
index 000000000..a744bb06b
--- /dev/null
+++ b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
@@ -0,0 +1,96 @@
+# 179. Investigate a Better Automatic `cutoff_fwhm` Detection Mechanism
+
+**Priority:** `[priority] medium`
+
+## Problem
+
+The automatic peak-range cutoff (`cutoff_fwhm = 0`, the default) picks the
+window from a single heuristic: keep the profile down to a fixed fraction
+`WDT_AUTO_FLOOR` (1e-6) of the peak height, with the Lorentzian reach
+`0.5*sqrt(eta / WDT_AUTO_FLOOR)` FWHMs and a Gaussian floor
+(`WDT_AUTO_GAUSS`). This depends only on the pseudo-Voigt mixing `eta`,
+not on the actual data. A sweep across the Bragg-leastsq tutorials shows
+this does **not** work equally well for all examples: the window is
+far larger than needed for most patterns yet barely adequate for the most
+demanding ones, and tuning a single global floor cannot satisfy both.
+
+The current workaround is manual: a user re-runs a notebook at several
+`cutoff_fwhm` (or `cutoff_fwhm_auto_floor`) values to find the smallest
+window that does not move the refined parameters. That is exactly what an
+"automatic" mode should remove.
+
+## Evidence
+
+Each tutorial was run with the AUTO window and with literal cutoffs down
+to where a **physical** refined parameter first shifted by 1σ (background
+`intensity`/`coef` points excluded as degenerate). Profiles affected:
+TOF Jorgensen/JvD and CWL pseudo-Voigt(+berar). Cutoff-inert: single
+crystal, PDF (pdffit2), and the TOF non-convoluted pseudo-Voigt (Npr=7).
+
+| Example | beam / profile | AUTO ratio (1e-6) | empirical safe (≤1σ) |
+| --- | --- | --- | --- |
+| Si SEPD | TOF JvD (η≈0.22) | 10 → 234 | ~20 |
+| LBCO HRPT | CWL pV (η 0.2–1) | 224 → 500 | ~10 |
+| hs HRPT | CWL pV+berar | 6 → 500 | ~10 |
+| CoSiO D20 | CWL pV+berar | 6 → 500 | ~3–5 |
+| PbSO4 x-ray | x-ray CWL pV | 152 → 441 | ~50 |
+| PbSO4 joint | joint x-ray+n | 209 → 433 | ~70–100 |
+| TOF Gaussian (NCAF, mcstas) | TOF Jorgensen (η=0) | 10 (floor) | ~2–5 |
+
+Key observations:
+
+1. **The safe cutoff is governed by data S/N, not `eta` alone.** High-S/N
+   x-ray (PbSO4) genuinely needs ~50–100 FWHMs because its Lorentzian
+   tail stays above the noise far out; typical neutron powder (LBCO,
+   CoSiO) needs only ~5–20 because the tail is buried in noise. `eta` only
+   weakly orders these, so the η-only formula compresses a real 20×
+   spread in need into a <2× spread in the chosen window.
+2. **No single global floor works.** A floor that puts Si in its ~20–50
+   target under-truncates PbSO4 (~100 need); a floor safe for PbSO4
+   over-serves the neutron sets by 4×–100×.
+3. **Tighter is not uniformly faster.** Per-fit-section timing showed that
+   a tighter window can make the minimiser take *more* iterations
+   (truncation roughens the χ² surface): LBCO §1 237→381 iterations
+   (1e-6→1e-5), PbSO4-xray 181 s→257 s — yet Si JvD went 228→138
+   iterations and 598 s→122 s. So a good mechanism must weigh per-iteration
+   window cost against convergence robustness, not just window size.
+
+The default floor is therefore kept conservative at 1e-6 (safe, robust,
+max accuracy), with a per-experiment escape hatch (`cutoff_fwhm_auto_floor`,
+and the literal `cutoff_fwhm`) for the rare slow case — but that still
+requires the user to know which case they have.
+
+## Candidate mechanisms to investigate
+
+- **Noise-aware floor.** Truncate where the profile falls below a multiple
+  of the local data esd / peak height, instead of a fixed fraction of the
+  peak. Self-adapts to S/N: PbSO4 keeps its wide window, CoSiO shrinks.
+  Needs the per-point esd at cutoff-evaluation time inside cryspy.
+- **One-shot pre-fit calibration.** Before the first fit, evaluate the
+  pattern once at a generous window, measure where each peak's modelled
+  contribution drops below the data noise, and set the per-experiment
+  window from that — no re-running the whole refinement.
+- **Adaptive during fit.** Start generous and tighten once converged, or
+  monitor whether shrinking the window changes the residual above noise.
+- **Cap + floor combination.** Cap the η-derived ratio (e.g. at ~100–150)
+  so broad-Lorentzian large patterns stay tractable while keeping the
+  smooth-surface benefit of a not-too-tight window.
+
+## Acceptance criteria
+
+- A mechanism that, with no user input, selects a per-experiment window
+  within ~1σ of the untruncated fit on every tutorial in the table above
+  **and** is no slower than the current 1e-6 default on the fast cases.
+- No reliance on re-running the notebook at multiple settings.
+- Keep `cutoff_fwhm` (literal) and `cutoff_fwhm_auto_floor` as manual
+  overrides.
+
+## Related
+
+- Auto/literal WDT cutoff and `cutoff_fwhm_auto_floor` live in the cryspy
+  profile functions and are exposed on the TOF/CWL peak categories.
+- Issue 167 (Add CrysFML `WDT` Parameter to Peak Shapes) — the crysfml
+  backend has no cutoff yet; any cross-backend AUTO mechanism should
+  consider both.
+- Issue 130 (cryspy diverges on TOF JvD Lorentzian) — the robustness
+  guard that motivated the conservative AUTO default.

From 9a56609730732ea51d90290b31f8f178560e1a1b Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:15:23 +0200
Subject: [PATCH 18/57] Use cryspy 0.12.0; rename cutoff key, drop inert
 auto-floor param

---
 docs/dev/adrs/accepted/peak-profile-cutoff.md |  8 +--
 pixi.lock                                     | 49 ++++++++--------
 pyproject.toml                                |  2 +-
 .../analysis/calculators/cryspy.py            | 10 +---
 .../experiment/categories/peak/cwl_mixins.py  | 56 +++----------------
 .../experiment/categories/peak/tof_mixins.py  | 56 +++----------------
 .../experiment/categories/peak/test_cwl.py    | 17 ------
 .../experiment/categories/peak/test_tof.py    | 15 -----
 8 files changed, 48 insertions(+), 165 deletions(-)

diff --git a/docs/dev/adrs/accepted/peak-profile-cutoff.md b/docs/dev/adrs/accepted/peak-profile-cutoff.md
index 19f00fc08..4c1d63fcd 100644
--- a/docs/dev/adrs/accepted/peak-profile-cutoff.md
+++ b/docs/dev/adrs/accepted/peak-profile-cutoff.md
@@ -82,9 +82,9 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 3. **Backend hand-off (no cryspy CIF-schema change).** The cryspy
    profile functions take a `wdt` argument that defaults to a module
    constant; the cryspy `rhochi` drivers read it from the experiment
-   dictionary key `profile_wdt`, falling back to the constant when
+   dictionary key `profile_cutoff_fwhm`, falling back to the constant when
    absent. The EasyDiffraction cryspy calculator injects
-   `cryspy_dict[<expt>]["profile_wdt"] = peak.cutoff_fwhm.value` in the
+   `cryspy_dict[<expt>]["profile_cutoff_fwhm"] = peak.cutoff_fwhm.value` in the
    peak-update step, which runs on **both** the object-recreate path and
    the minimizer fast-dict path, so the value reaches every calculation
    without serialising a new CIF item.
@@ -111,7 +111,7 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 - `cutoff_fwhm` persists in the experiment CIF
   (`_easydiffraction_peak.cutoff_fwhm`) like other peak settings; it is
   never refined.
-- Correct results require a cryspy build that honours `profile_wdt`.
+- Correct results require a cryspy build that honours `profile_cutoff_fwhm`.
   Until the upstream cryspy PR is released this is supplied by the local
   patch; a stock cryspy ignores the key and computes the full profile
   (slower but identical numerically), so the parameter degrades safely.
@@ -143,5 +143,5 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
   even though the Wyckoff orbit assignment is fixed for the duration of
   a fit. Caching the per-site orbit template at fit setup is the larger
   refinement-speed win and is out of scope for this ADR.
-- Upstream cryspy PR adding `profile_wdt` support (peak-range cutoff for
+- Upstream cryspy PR adding `profile_cutoff_fwhm` support (peak-range cutoff for
   the TOF and CWL profiles) so the local patch can be dropped.
diff --git a/pixi.lock b/pixi.lock
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       - pypi: https://files.pythonhosted.org/packages/99/31/6cf181011dc738c33bf6ba7aea2e8e1d3c1f71b7dab1942f3054f66f6202/asteval-1.0.8-py3-none-any.whl
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@@ -3408,6 +3408,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/5f/fc/a7bf5b6e4e617b45f90f2d9d2a68519c249c81dd4fc2658c7a2a61c4f4b7/aiohappyeyeballs-2.6.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/60/61/23f27c172f022e04025b7dc2367f4d63c1a398120607ec896228649a6f48/numpy-2.4.6-cp314-cp314-macosx_14_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/61/2b/e260d50e64690d2a9e405d52ccd18a63c286c5088937dd0107cb23eb3195/diffpy_utils-3.7.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/61/6b/d22423307ed6d364e6bdae95bc75a389c908ae5b9165ec5b80a233a96b27/cryspy-0.12.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/63/b1/4260d67d6bd85e58a66b72d54ce15d5de789b6f3870cc6bedf8ff9667401/propcache-0.5.2-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/64/a8/c09fbe44b12fa919c5bfe0afb71e60d1231a7dc93405e54c30496c57c9d3/arviz-1.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/68/10/bf2d6738d72748b961a3751ab89522d58c54efc36a8e1a12161216cd45cf/pandas-3.0.3-cp314-cp314-macosx_11_0_arm64.whl
@@ -3423,7 +3424,6 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/8f/5e/f1e1dd319e35e962a4e00b33150a8868b6329cc1d19fd533436ba5488f09/uncertainties-3.2.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/90/ad/cba91b3bcf04073e4d1655a5c1710ef3f457f56f7d1b79dcc3d72f4dd912/plotly-6.7.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/91/6d/c00cb0d69d2e240c233c65b7f76d10522731156b28a2135bb97a05abc32c/easydiffraction-0.17.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/96/5d/0c59079aa7ef34980a5925a06a90ad2b7c94e486c194b3527d557cabb042/cryspy-0.11.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/99/31/6cf181011dc738c33bf6ba7aea2e8e1d3c1f71b7dab1942f3054f66f6202/asteval-1.0.8-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/99/37/e8730c3587a65eb5645d4aba2d27aae48e8003614d6aaf15dda67f702f1f/bidict-0.23.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9b/91/cc8cc78a111826c54743d88651e1687008133c37e5ee615fee9b57990fac/aiohttp-3.13.5-cp314-cp314-macosx_11_0_arm64.whl
@@ -3618,6 +3618,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/5b/69/93b34728cc386efdde0c342f8c680b9187dea7beb7adaf6b58a0713be101/mpld3-0.5.12-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/5f/fc/a7bf5b6e4e617b45f90f2d9d2a68519c249c81dd4fc2658c7a2a61c4f4b7/aiohappyeyeballs-2.6.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/61/2b/e260d50e64690d2a9e405d52ccd18a63c286c5088937dd0107cb23eb3195/diffpy_utils-3.7.2-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/61/6b/d22423307ed6d364e6bdae95bc75a389c908ae5b9165ec5b80a233a96b27/cryspy-0.12.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/61/d2/45c9defbaa1ea297035d9d4cce9e8f80daafbf19319c6007f157c6256ea9/propcache-0.5.2-cp314-cp314-win_amd64.whl
       - pypi: https://files.pythonhosted.org/packages/64/a8/c09fbe44b12fa919c5bfe0afb71e60d1231a7dc93405e54c30496c57c9d3/arviz-1.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/69/d1/705e6c19b437a4105bf3b9ae7945fcfc3ad2abb73d14bae0a3f2d58b305b/arviz_base-1.1.0-py3-none-any.whl
@@ -3636,7 +3637,6 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/8f/5e/f1e1dd319e35e962a4e00b33150a8868b6329cc1d19fd533436ba5488f09/uncertainties-3.2.3-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/90/ad/cba91b3bcf04073e4d1655a5c1710ef3f457f56f7d1b79dcc3d72f4dd912/plotly-6.7.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/91/6d/c00cb0d69d2e240c233c65b7f76d10522731156b28a2135bb97a05abc32c/easydiffraction-0.17.0-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/96/5d/0c59079aa7ef34980a5925a06a90ad2b7c94e486c194b3527d557cabb042/cryspy-0.11.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/99/31/6cf181011dc738c33bf6ba7aea2e8e1d3c1f71b7dab1942f3054f66f6202/asteval-1.0.8-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/99/37/e8730c3587a65eb5645d4aba2d27aae48e8003614d6aaf15dda67f702f1f/bidict-0.23.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl
@@ -8849,7 +8849,7 @@ packages:
   - asteval
   - bumps
   - crysfml>=0.7.0
-  - cryspy
+  - cryspy>=0.12.0
   - darkdetect
   - dfo-ls
   - diffpy-pdffit2
@@ -10745,6 +10745,20 @@ packages:
   - xraydb
   - scipy
   requires_python: '>=3.10,<3.15'
+- pypi: https://files.pythonhosted.org/packages/61/6b/d22423307ed6d364e6bdae95bc75a389c908ae5b9165ec5b80a233a96b27/cryspy-0.12.0-py3-none-any.whl
+  name: cryspy
+  version: 0.12.0
+  sha256: 5bb66d36212c08fefae38066c072a4afbaf4cda211f87814ca83019401be8eef
+  requires_dist:
+  - matplotlib
+  - numpy
+  - pycifstar
+  - scipy
+  - build ; extra == 'dev'
+  - pytest ; extra == 'dev'
+  - pytest-xdist ; extra == 'dev'
+  - versioningit ; extra == 'dev'
+  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/61/7c/5c0d34aa3024694d6dcb9271cdbdd08c4e47c1c0ad95ec7e7bc74cdea145/propcache-0.5.2-cp312-cp312-win_amd64.whl
   name: propcache
   version: 0.5.2
@@ -11756,15 +11770,6 @@ packages:
   requires_dist:
   - ukkonen ; extra == 'license'
   requires_python: '>=3.10'
-- pypi: https://files.pythonhosted.org/packages/96/5d/0c59079aa7ef34980a5925a06a90ad2b7c94e486c194b3527d557cabb042/cryspy-0.11.0-py3-none-any.whl
-  name: cryspy
-  version: 0.11.0
-  sha256: 0b650655a0fbdc3cfcb28826c2ab9fbc5f491e32e1ea9a47d9b75976cd43f26f
-  requires_dist:
-  - numpy
-  - scipy
-  - pycifstar
-  - matplotlib
 - pypi: https://files.pythonhosted.org/packages/99/31/6cf181011dc738c33bf6ba7aea2e8e1d3c1f71b7dab1942f3054f66f6202/asteval-1.0.8-py3-none-any.whl
   name: asteval
   version: 1.0.8
diff --git a/pyproject.toml b/pyproject.toml
index a30c46ab3..7252d25fe 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -37,7 +37,7 @@ dependencies = [
   'emcee',            # Affine-invariant MCMC sampler
   'dfo-ls',           # Non-linear optimization and curve fitting
   'gemmi',            # Crystallography library
-  'cryspy',           # Calculations of diffraction patterns
+  'cryspy>=0.12.0',  # Calculations of diffraction patterns
   'crysfml>=0.7.0',   # Calculations of diffraction patterns
   'diffpy.pdffit2',   # Calculations of Pair Distribution Function (PDF)
   'diffpy.utils',     # Utilities for PDF calculations
diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py
index 3c159e0c4..f1f07b3aa 100644
--- a/src/easydiffraction/analysis/calculators/cryspy.py
+++ b/src/easydiffraction/analysis/calculators/cryspy.py
@@ -844,11 +844,7 @@ def _update_experiment_in_cryspy_dict(
 
                 # Peak-range cutoff (FullProf "WDT"): speed vs accuracy.
                 if hasattr(experiment.peak, 'cutoff_fwhm'):
-                    cryspy_expt_dict['profile_wdt'] = experiment.peak.cutoff_fwhm.value
-                if hasattr(experiment.peak, 'cutoff_fwhm_auto_floor'):
-                    cryspy_expt_dict['profile_wdt_auto_floor'] = (
-                        experiment.peak.cutoff_fwhm_auto_floor.value
-                    )
+                    cryspy_expt_dict['profile_cutoff_fwhm'] = experiment.peak.cutoff_fwhm.value
 
                 if 'asymmetry_parameters' in cryspy_expt_dict:
                     cryspy_asymmetry = cryspy_expt_dict['asymmetry_parameters']
@@ -1385,9 +1381,7 @@ def _update_tof_peak_in_cryspy_dict(
     # profile in cryspy. Injected straight into the dict so it reaches
     # both the recreate-object and minimizer fast paths.
     if hasattr(peak, 'cutoff_fwhm'):
-        cryspy_expt_dict['profile_wdt'] = peak.cutoff_fwhm.value
-    if hasattr(peak, 'cutoff_fwhm_auto_floor'):
-        cryspy_expt_dict['profile_wdt_auto_floor'] = peak.cutoff_fwhm_auto_floor.value
+        cryspy_expt_dict['profile_cutoff_fwhm'] = peak.cutoff_fwhm.value
     # Microstructural isotropic size/strain (additive to sigma/gamma).
     # The CIF/object-recreate path emits these, but the minimizer
     # fast-dict path must refresh them too, otherwise refining them is a
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
index b51f6d897..288e5b8e6 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py
@@ -121,8 +121,8 @@ def __init__(self) -> None:
         self._cutoff_fwhm = NumericDescriptor(
             name='cutoff_fwhm',
             description='Peak-range cutoff in FWHMs (speed vs accuracy; '
-            'FullProf "WDT"). 0 = automatic (safe, tail-aware); a positive '
-            'value is a literal cutoff and is faster but truncates more.',
+            'FullProf "WDT"). 0 = no cutoff (full range); a positive value '
+            'is a literal cutoff and is faster but truncates more.',
             units='',
             display_handler=DisplayHandler(
                 display_name='Cutoff (FWHM)',
@@ -137,26 +137,6 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.cutoff_fwhm'],
             ),
         )
-        self._cutoff_fwhm_auto_floor = NumericDescriptor(
-            name='cutoff_fwhm_auto_floor',
-            description='Automatic-cutoff floor: the fraction of the peak '
-            'height the auto window retains. Only used when cutoff_fwhm = 0 '
-            '(automatic). Smaller keeps more of the tail (slower, safer); '
-            'larger truncates earlier (faster).',
-            units='',
-            display_handler=DisplayHandler(
-                display_name='Auto-cutoff floor',
-                latex_name=r'WDT_{\mathrm{floor}}',
-            ),
-            value_spec=AttributeSpec(
-                default=1.0e-6,
-                validator=RangeValidator(gt=0.0, lt=1.0),
-            ),
-            tags=TagSpec(
-                edi_names=['_peak.cutoff_fwhm_auto_floor'],
-                cif_names=['_easydiffraction_peak.cutoff_fwhm_auto_floor'],
-            ),
-        )
 
     # ------------------------------------------------------------------
     #  Public properties
@@ -168,12 +148,11 @@ def cutoff_fwhm(self) -> NumericDescriptor:
         Peak-range cutoff in FWHMs (speed vs accuracy).
 
         The profile is evaluated only within this many FWHMs of each
-        peak. ``0`` (default) selects an automatic, tail-aware window
-        that is effectively untruncated for broad/Lorentzian patterns
-        (safe for refinement) yet tight for sharp ones; a positive value
-        is a literal cutoff (faster, truncates more) and mirrors
-        FullProf's ``WDT``. Reading returns the underlying descriptor;
-        assigning updates its value.
+        peak. ``0`` (default) means no cutoff (the full range is
+        computed); a positive value is a literal cutoff in FWHMs that
+        mirrors FullProf's ``WDT`` (faster, truncates the peak tails).
+        Reading returns the underlying descriptor; assigning updates its
+        value.
         """
         return self._cutoff_fwhm
 
@@ -182,27 +161,6 @@ def cutoff_fwhm(self, value: float) -> None:
         """Set the peak-range cutoff (FWHMs)."""
         self._cutoff_fwhm.value = value
 
-    @property
-    def cutoff_fwhm_auto_floor(self) -> NumericDescriptor:
-        """
-        Automatic-cutoff floor as a fraction of peak height.
-
-        Only used when :attr:`cutoff_fwhm` is ``0`` (automatic). The auto
-        window extends until the profile falls to this fraction of the
-        peak height, so a smaller value keeps more of the (Lorentzian)
-        tail — slower but safer — and a larger value truncates earlier
-        (faster). The default ``1e-6`` is effectively untruncated;
-        raising it (e.g. ``1e-5``) speeds up broad/Lorentzian fits while
-        staying within ~0.4σ of the untruncated result. Reading returns
-        the underlying descriptor; assigning updates its value.
-        """
-        return self._cutoff_fwhm_auto_floor
-
-    @cutoff_fwhm_auto_floor.setter
-    def cutoff_fwhm_auto_floor(self, value: float) -> None:
-        """Set the automatic-cutoff floor (fraction of peak height)."""
-        self._cutoff_fwhm_auto_floor.value = value
-
     @property
     def broad_gauss_u(self) -> Parameter:
         """
diff --git a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
index 02369ea99..53bcf80c9 100644
--- a/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
+++ b/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py
@@ -123,8 +123,8 @@ def __init__(self) -> None:
         self._cutoff_fwhm = NumericDescriptor(
             name='cutoff_fwhm',
             description='Peak-range cutoff in FWHMs (speed vs accuracy; '
-            'FullProf "WDT"). 0 = automatic (safe, tail-aware); a positive '
-            'value is a literal cutoff and is faster but truncates more.',
+            'FullProf "WDT"). 0 = no cutoff (full range); a positive value '
+            'is a literal cutoff and is faster but truncates more.',
             units='',
             display_handler=DisplayHandler(
                 display_name='Cutoff (FWHM)',
@@ -139,26 +139,6 @@ def __init__(self) -> None:
                 cif_names=['_easydiffraction_peak.cutoff_fwhm'],
             ),
         )
-        self._cutoff_fwhm_auto_floor = NumericDescriptor(
-            name='cutoff_fwhm_auto_floor',
-            description='Automatic-cutoff floor: the fraction of the peak '
-            'height the auto window retains. Only used when cutoff_fwhm = 0 '
-            '(automatic). Smaller keeps more of the tail (slower, safer); '
-            'larger truncates earlier (faster).',
-            units='',
-            display_handler=DisplayHandler(
-                display_name='Auto-cutoff floor',
-                latex_name=r'WDT_{\mathrm{floor}}',
-            ),
-            value_spec=AttributeSpec(
-                default=1.0e-6,
-                validator=RangeValidator(gt=0.0, lt=1.0),
-            ),
-            tags=TagSpec(
-                edi_names=['_peak.cutoff_fwhm_auto_floor'],
-                cif_names=['_easydiffraction_peak.cutoff_fwhm_auto_floor'],
-            ),
-        )
 
     @property
     def cutoff_fwhm(self) -> NumericDescriptor:
@@ -166,12 +146,11 @@ def cutoff_fwhm(self) -> NumericDescriptor:
         Peak-range cutoff in FWHMs (speed vs accuracy).
 
         The profile is evaluated only within this many FWHMs of each
-        peak. ``0`` (default) selects an automatic, tail-aware window
-        that is effectively untruncated for broad/Lorentzian patterns
-        (safe for refinement) yet tight for sharp ones; a positive value
-        is a literal cutoff (faster, truncates more) and mirrors
-        FullProf's ``WDT``. Reading returns the underlying descriptor;
-        assigning updates its value.
+        peak. ``0`` (default) means no cutoff (the full range is
+        computed); a positive value is a literal cutoff in FWHMs that
+        mirrors FullProf's ``WDT`` (faster, truncates the peak tails).
+        Reading returns the underlying descriptor; assigning updates its
+        value.
         """
         return self._cutoff_fwhm
 
@@ -180,27 +159,6 @@ def cutoff_fwhm(self, value: float) -> None:
         """Set the peak-range cutoff (FWHMs)."""
         self._cutoff_fwhm.value = value
 
-    @property
-    def cutoff_fwhm_auto_floor(self) -> NumericDescriptor:
-        """
-        Automatic-cutoff floor as a fraction of peak height.
-
-        Only used when :attr:`cutoff_fwhm` is ``0`` (automatic). The auto
-        window extends until the profile falls to this fraction of the
-        peak height, so a smaller value keeps more of the (Lorentzian)
-        tail — slower but safer — and a larger value truncates earlier
-        (faster). The default ``1e-6`` is effectively untruncated;
-        raising it (e.g. ``1e-5``) speeds up broad/Lorentzian fits while
-        staying within ~0.4σ of the untruncated result. Reading returns
-        the underlying descriptor; assigning updates its value.
-        """
-        return self._cutoff_fwhm_auto_floor
-
-    @cutoff_fwhm_auto_floor.setter
-    def cutoff_fwhm_auto_floor(self, value: float) -> None:
-        """Set the automatic-cutoff floor (fraction of peak height)."""
-        self._cutoff_fwhm_auto_floor.value = value
-
     @property
     def broad_gauss_sigma_0(self) -> Parameter:
         """
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
index 557a68cbe..c4ee91cef 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
@@ -52,20 +52,3 @@ def test_cwl_cutoff_fwhm_default_auto_rejects_negative():
     assert peak.cutoff_fwhm.value == 0.0
     peak.cutoff_fwhm = 25.0  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 25.0
-
-
-def test_cwl_cutoff_fwhm_auto_floor_default_and_bounds():
-    # cutoff_fwhm_auto_floor is the peak-height fraction the automatic
-    # window retains; defaults to 1e-6 and must lie in (0, 1).
-    import pytest
-
-    from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
-
-    peak = CwlPseudoVoigt()
-    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-6  # default
-    with pytest.raises(TypeError, match='outside'):
-        peak.cutoff_fwhm_auto_floor = 0.0  # must be > 0
-    with pytest.raises(TypeError, match='outside'):
-        peak.cutoff_fwhm_auto_floor = 1.0  # must be < 1
-    peak.cutoff_fwhm_auto_floor = 1.0e-5  # looser (faster, broad-Lorentzian)
-    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-5
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
index c42ea5973..785dbe63f 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
@@ -66,18 +66,3 @@ def test_tof_cutoff_fwhm_default_auto_rejects_negative():
     assert peak.cutoff_fwhm.value == 0.0
     peak.cutoff_fwhm = 7.5  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 7.5
-
-
-def test_tof_cutoff_fwhm_auto_floor_default_and_bounds():
-    # cutoff_fwhm_auto_floor is the peak-height fraction the automatic
-    # window retains; defaults to 1e-6 and must lie in (0, 1).
-    import pytest
-
-    peak = TofJorgensenVonDreele()
-    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-6  # default
-    with pytest.raises(TypeError, match='outside'):
-        peak.cutoff_fwhm_auto_floor = 0.0  # must be > 0
-    with pytest.raises(TypeError, match='outside'):
-        peak.cutoff_fwhm_auto_floor = 1.0  # must be < 1
-    peak.cutoff_fwhm_auto_floor = 1.0e-5  # looser (faster, broad-Lorentzian)
-    assert peak.cutoff_fwhm_auto_floor.value == 1.0e-5

From e50099adca47e0e71918a2221ce6f94981e0c161 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:17:38 +0200
Subject: [PATCH 19/57] Formatting and linting

---
 docs/dev/adrs/accepted/peak-profile-cutoff.md | 26 +++---
 ..._better-automatic-cutoff-fwhm-detection.md | 93 ++++++++++---------
 pyproject.toml                                |  2 +-
 3 files changed, 64 insertions(+), 57 deletions(-)

diff --git a/docs/dev/adrs/accepted/peak-profile-cutoff.md b/docs/dev/adrs/accepted/peak-profile-cutoff.md
index 4c1d63fcd..6799e64ed 100644
--- a/docs/dev/adrs/accepted/peak-profile-cutoff.md
+++ b/docs/dev/adrs/accepted/peak-profile-cutoff.md
@@ -82,12 +82,12 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 3. **Backend hand-off (no cryspy CIF-schema change).** The cryspy
    profile functions take a `wdt` argument that defaults to a module
    constant; the cryspy `rhochi` drivers read it from the experiment
-   dictionary key `profile_cutoff_fwhm`, falling back to the constant when
-   absent. The EasyDiffraction cryspy calculator injects
-   `cryspy_dict[<expt>]["profile_cutoff_fwhm"] = peak.cutoff_fwhm.value` in the
-   peak-update step, which runs on **both** the object-recreate path and
-   the minimizer fast-dict path, so the value reaches every calculation
-   without serialising a new CIF item.
+   dictionary key `profile_cutoff_fwhm`, falling back to the constant
+   when absent. The EasyDiffraction cryspy calculator injects
+   `cryspy_dict[<expt>]["profile_cutoff_fwhm"] = peak.cutoff_fwhm.value`
+   in the peak-update step, which runs on **both** the object-recreate
+   path and the minimizer fast-dict path, so the value reaches every
+   calculation without serialising a new CIF item.
 
 4. **Defaults.** `cutoff_fwhm = 10` (TOF), `cutoff_fwhm = 80` (CWL) —
    the smallest values that keep every FullProf verification's area
@@ -111,10 +111,11 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 - `cutoff_fwhm` persists in the experiment CIF
   (`_easydiffraction_peak.cutoff_fwhm`) like other peak settings; it is
   never refined.
-- Correct results require a cryspy build that honours `profile_cutoff_fwhm`.
-  Until the upstream cryspy PR is released this is supplied by the local
-  patch; a stock cryspy ignores the key and computes the full profile
-  (slower but identical numerically), so the parameter degrades safely.
+- Correct results require a cryspy build that honours
+  `profile_cutoff_fwhm`. Until the upstream cryspy PR is released this
+  is supplied by the local patch; a stock cryspy ignores the key and
+  computes the full profile (slower but identical numerically), so the
+  parameter degrades safely.
 - The accuracy contract is stated in area-ratio terms, giving a clear
   rule for choosing or validating any future default.
 
@@ -143,5 +144,6 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
   even though the Wyckoff orbit assignment is fixed for the duration of
   a fit. Caching the per-site orbit template at fit setup is the larger
   refinement-speed win and is out of scope for this ADR.
-- Upstream cryspy PR adding `profile_cutoff_fwhm` support (peak-range cutoff for
-  the TOF and CWL profiles) so the local patch can be dropped.
+- Upstream cryspy PR adding `profile_cutoff_fwhm` support (peak-range
+  cutoff for the TOF and CWL profiles) so the local patch can be
+  dropped.
diff --git a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
index a744bb06b..6c807a4cf 100644
--- a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
+++ b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
@@ -4,77 +4,81 @@
 
 ## Problem
 
-The automatic peak-range cutoff (`cutoff_fwhm = 0`, the default) picks the
-window from a single heuristic: keep the profile down to a fixed fraction
-`WDT_AUTO_FLOOR` (1e-6) of the peak height, with the Lorentzian reach
-`0.5*sqrt(eta / WDT_AUTO_FLOOR)` FWHMs and a Gaussian floor
+The automatic peak-range cutoff (`cutoff_fwhm = 0`, the default) picks
+the window from a single heuristic: keep the profile down to a fixed
+fraction `WDT_AUTO_FLOOR` (1e-6) of the peak height, with the Lorentzian
+reach `0.5*sqrt(eta / WDT_AUTO_FLOOR)` FWHMs and a Gaussian floor
 (`WDT_AUTO_GAUSS`). This depends only on the pseudo-Voigt mixing `eta`,
 not on the actual data. A sweep across the Bragg-leastsq tutorials shows
-this does **not** work equally well for all examples: the window is
-far larger than needed for most patterns yet barely adequate for the most
+this does **not** work equally well for all examples: the window is far
+larger than needed for most patterns yet barely adequate for the most
 demanding ones, and tuning a single global floor cannot satisfy both.
 
 The current workaround is manual: a user re-runs a notebook at several
 `cutoff_fwhm` (or `cutoff_fwhm_auto_floor`) values to find the smallest
-window that does not move the refined parameters. That is exactly what an
-"automatic" mode should remove.
+window that does not move the refined parameters. That is exactly what
+an "automatic" mode should remove.
 
 ## Evidence
 
 Each tutorial was run with the AUTO window and with literal cutoffs down
-to where a **physical** refined parameter first shifted by 1σ (background
-`intensity`/`coef` points excluded as degenerate). Profiles affected:
-TOF Jorgensen/JvD and CWL pseudo-Voigt(+berar). Cutoff-inert: single
-crystal, PDF (pdffit2), and the TOF non-convoluted pseudo-Voigt (Npr=7).
-
-| Example | beam / profile | AUTO ratio (1e-6) | empirical safe (≤1σ) |
-| --- | --- | --- | --- |
-| Si SEPD | TOF JvD (η≈0.22) | 10 → 234 | ~20 |
-| LBCO HRPT | CWL pV (η 0.2–1) | 224 → 500 | ~10 |
-| hs HRPT | CWL pV+berar | 6 → 500 | ~10 |
-| CoSiO D20 | CWL pV+berar | 6 → 500 | ~3–5 |
-| PbSO4 x-ray | x-ray CWL pV | 152 → 441 | ~50 |
-| PbSO4 joint | joint x-ray+n | 209 → 433 | ~70–100 |
-| TOF Gaussian (NCAF, mcstas) | TOF Jorgensen (η=0) | 10 (floor) | ~2–5 |
+to where a **physical** refined parameter first shifted by 1σ
+(background `intensity`/`coef` points excluded as degenerate). Profiles
+affected: TOF Jorgensen/JvD and CWL pseudo-Voigt(+berar). Cutoff-inert:
+single crystal, PDF (pdffit2), and the TOF non-convoluted pseudo-Voigt
+(Npr=7).
+
+| Example                     | beam / profile      | AUTO ratio (1e-6) | empirical safe (≤1σ) |
+| --------------------------- | ------------------- | ----------------- | -------------------- |
+| Si SEPD                     | TOF JvD (η≈0.22)    | 10 → 234          | ~20                  |
+| LBCO HRPT                   | CWL pV (η 0.2–1)    | 224 → 500         | ~10                  |
+| hs HRPT                     | CWL pV+berar        | 6 → 500           | ~10                  |
+| CoSiO D20                   | CWL pV+berar        | 6 → 500           | ~3–5                 |
+| PbSO4 x-ray                 | x-ray CWL pV        | 152 → 441         | ~50                  |
+| PbSO4 joint                 | joint x-ray+n       | 209 → 433         | ~70–100              |
+| TOF Gaussian (NCAF, mcstas) | TOF Jorgensen (η=0) | 10 (floor)        | ~2–5                 |
 
 Key observations:
 
-1. **The safe cutoff is governed by data S/N, not `eta` alone.** High-S/N
-   x-ray (PbSO4) genuinely needs ~50–100 FWHMs because its Lorentzian
-   tail stays above the noise far out; typical neutron powder (LBCO,
-   CoSiO) needs only ~5–20 because the tail is buried in noise. `eta` only
-   weakly orders these, so the η-only formula compresses a real 20×
-   spread in need into a <2× spread in the chosen window.
+1. **The safe cutoff is governed by data S/N, not `eta` alone.**
+   High-S/N x-ray (PbSO4) genuinely needs ~50–100 FWHMs because its
+   Lorentzian tail stays above the noise far out; typical neutron powder
+   (LBCO, CoSiO) needs only ~5–20 because the tail is buried in noise.
+   `eta` only weakly orders these, so the η-only formula compresses a
+   real 20× spread in need into a <2× spread in the chosen window.
 2. **No single global floor works.** A floor that puts Si in its ~20–50
    target under-truncates PbSO4 (~100 need); a floor safe for PbSO4
    over-serves the neutron sets by 4×–100×.
-3. **Tighter is not uniformly faster.** Per-fit-section timing showed that
-   a tighter window can make the minimiser take *more* iterations
+3. **Tighter is not uniformly faster.** Per-fit-section timing showed
+   that a tighter window can make the minimiser take _more_ iterations
    (truncation roughens the χ² surface): LBCO §1 237→381 iterations
    (1e-6→1e-5), PbSO4-xray 181 s→257 s — yet Si JvD went 228→138
-   iterations and 598 s→122 s. So a good mechanism must weigh per-iteration
-   window cost against convergence robustness, not just window size.
+   iterations and 598 s→122 s. So a good mechanism must weigh
+   per-iteration window cost against convergence robustness, not just
+   window size.
 
 The default floor is therefore kept conservative at 1e-6 (safe, robust,
-max accuracy), with a per-experiment escape hatch (`cutoff_fwhm_auto_floor`,
-and the literal `cutoff_fwhm`) for the rare slow case — but that still
-requires the user to know which case they have.
+max accuracy), with a per-experiment escape hatch
+(`cutoff_fwhm_auto_floor`, and the literal `cutoff_fwhm`) for the rare
+slow case — but that still requires the user to know which case they
+have.
 
 ## Candidate mechanisms to investigate
 
-- **Noise-aware floor.** Truncate where the profile falls below a multiple
-  of the local data esd / peak height, instead of a fixed fraction of the
-  peak. Self-adapts to S/N: PbSO4 keeps its wide window, CoSiO shrinks.
-  Needs the per-point esd at cutoff-evaluation time inside cryspy.
+- **Noise-aware floor.** Truncate where the profile falls below a
+  multiple of the local data esd / peak height, instead of a fixed
+  fraction of the peak. Self-adapts to S/N: PbSO4 keeps its wide window,
+  CoSiO shrinks. Needs the per-point esd at cutoff-evaluation time
+  inside cryspy.
 - **One-shot pre-fit calibration.** Before the first fit, evaluate the
   pattern once at a generous window, measure where each peak's modelled
   contribution drops below the data noise, and set the per-experiment
   window from that — no re-running the whole refinement.
 - **Adaptive during fit.** Start generous and tighten once converged, or
   monitor whether shrinking the window changes the residual above noise.
-- **Cap + floor combination.** Cap the η-derived ratio (e.g. at ~100–150)
-  so broad-Lorentzian large patterns stay tractable while keeping the
-  smooth-surface benefit of a not-too-tight window.
+- **Cap + floor combination.** Cap the η-derived ratio (e.g. at
+  ~100–150) so broad-Lorentzian large patterns stay tractable while
+  keeping the smooth-surface benefit of a not-too-tight window.
 
 ## Acceptance criteria
 
@@ -87,8 +91,9 @@ requires the user to know which case they have.
 
 ## Related
 
-- Auto/literal WDT cutoff and `cutoff_fwhm_auto_floor` live in the cryspy
-  profile functions and are exposed on the TOF/CWL peak categories.
+- Auto/literal WDT cutoff and `cutoff_fwhm_auto_floor` live in the
+  cryspy profile functions and are exposed on the TOF/CWL peak
+  categories.
 - Issue 167 (Add CrysFML `WDT` Parameter to Peak Shapes) — the crysfml
   backend has no cutoff yet; any cross-backend AUTO mechanism should
   consider both.
diff --git a/pyproject.toml b/pyproject.toml
index 7252d25fe..ebd7e2391 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -37,7 +37,7 @@ dependencies = [
   'emcee',            # Affine-invariant MCMC sampler
   'dfo-ls',           # Non-linear optimization and curve fitting
   'gemmi',            # Crystallography library
-  'cryspy>=0.12.0',  # Calculations of diffraction patterns
+  'cryspy>=0.12.0',   # Calculations of diffraction patterns
   'crysfml>=0.7.0',   # Calculations of diffraction patterns
   'diffpy.pdffit2',   # Calculations of Pair Distribution Function (PDF)
   'diffpy.utils',     # Utilities for PDF calculations

From 24731083081b6c23fd17bc93271e3bbc5b0d2dd0 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:32:33 +0200
Subject: [PATCH 20/57] Invalidate included-point cache on public data mutation

---
 src/easydiffraction/core/collection.py        | 14 +++++++
 src/easydiffraction/core/variable.py          | 12 ++++++
 .../experiment/categories/data/bragg_pd.py    | 15 +++++++
 .../categories/data/test_bragg_pd.py          | 41 +++++++++++++++++++
 4 files changed, 82 insertions(+)

diff --git a/src/easydiffraction/core/collection.py b/src/easydiffraction/core/collection.py
index 677af2d39..c0b5aaf2a 100644
--- a/src/easydiffraction/core/collection.py
+++ b/src/easydiffraction/core/collection.py
@@ -73,11 +73,13 @@ def __setitem__(self, name: str, item: GuardedBase) -> None:
             if self._key_for(existing_item) == name:
                 self._items[i] = item
                 self._rebuild_index()
+                self._on_items_changed()
                 return
         # Otherwise append new item
         item._parent = self  # Explicitly set the parent for the item
         self._items.append(item)
         self._rebuild_index()
+        self._on_items_changed()
 
     def _adopt_items(self, items: list[GuardedBase]) -> None:
         """
@@ -91,6 +93,7 @@ def _adopt_items(self, items: list[GuardedBase]) -> None:
 
         self._items = items
         self._rebuild_index()
+        self._on_items_changed()
 
     def __delitem__(self, name: str) -> None:
         """Delete an item by key or raise ``KeyError`` if missing."""
@@ -99,6 +102,7 @@ def __delitem__(self, name: str) -> None:
                 object.__setattr__(item, '_parent', None)  # Unlink the parent before removal
                 del self._items[i]
                 self._rebuild_index()
+                self._on_items_changed()
                 return
         raise KeyError(name)
 
@@ -153,6 +157,16 @@ def _rebuild_index(self) -> None:
             if key:
                 self._index[key] = item
 
+    def _on_items_changed(self) -> None:
+        """
+        Hook called after the item set is mutated.
+
+        The base implementation does nothing. Subclasses that cache a
+        view derived from the items (or from per-item descriptors)
+        override this to invalidate that cache on every add, replace,
+        remove, and bulk-adopt path.
+        """
+
     def keys(self) -> Generator[str | None, None, None]:
         """Yield keys for all items in insertion order."""
         return (self._key_for(item) for item in self._items)
diff --git a/src/easydiffraction/core/variable.py b/src/easydiffraction/core/variable.py
index ed2162b28..49320ca84 100644
--- a/src/easydiffraction/core/variable.py
+++ b/src/easydiffraction/core/variable.py
@@ -95,6 +95,13 @@ def __init__(
         self._description = description
         self._display_handler = display_handler
 
+        # Optional zero-argument callback invoked after the value
+        # actually changes through the public setter. Owners (e.g. a data
+        # collection caching a derived view) wire this to drop caches
+        # that depend on this descriptor's value. Defaults to no
+        # notification.
+        self._on_change = None
+
         # Initial validated states
         # self._value = self._value_spec.validated(
         #    value_spec.value,
@@ -169,6 +176,11 @@ def value(self, v: object) -> None:
         if parent_owner is not None:
             parent_owner._need_categories_update = True
 
+        # Notify an owner that wired a change callback (e.g. a data
+        # collection invalidating a cache keyed on this value).
+        if self._on_change is not None:
+            self._on_change()
+
     def _set_value_from_minimizer(self, v: object) -> None:
         """
         Set the value from a minimizer, bypassing validation.
diff --git a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
index 9b14d7f11..f978ec86e 100644
--- a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
+++ b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
@@ -407,6 +407,21 @@ def _invalidate_calc_cache(self) -> None:
         self._calc_mask_cache = None
         self._calc_items_cache = None
 
+    def _on_items_changed(self) -> None:
+        """
+        Invalidate the calc cache and wire per-point status callbacks.
+
+        Runs after every point add, replace, remove, and bulk-adopt
+        (via the base collection hook). It drops the cached
+        included-point view and (re)wires each point's ``calc_status``
+        descriptor so a later public ``point.calc_status.value = ...``
+        write also invalidates the cache, keeping ``_calc_mask`` /
+        ``_calc_items`` correct after any public mutation.
+        """
+        self._invalidate_calc_cache()
+        for point in self._items:
+            point.calc_status._on_change = self._invalidate_calc_cache
+
     def _set_calc_status(self, values: object) -> None:
         """Set refinement status."""
         for p, v in zip(self._items, values, strict=True):
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_bragg_pd.py b/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_bragg_pd.py
index 3ef143085..30b3fcaaf 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_bragg_pd.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_bragg_pd.py
@@ -143,6 +143,47 @@ def test_pd_data_calc_status_exclusion():
     np.testing.assert_array_almost_equal(coll.intensity_meas, np.array([100.0, 400.0]))
 
 
+def test_pd_data_calc_cache_invalidated_on_public_calc_status_write():
+    # Warming the included-point cache and then flipping a single
+    # point's status through the public descriptor must not leave the
+    # cache stale.
+    from easydiffraction.datablocks.experiment.categories.data.bragg_pd import PdCwlData
+
+    coll = PdCwlData()
+    x_vals = np.array([10.0, 20.0, 30.0, 40.0])
+    coll._create_items_set_xcoord_and_id(x_vals)
+    coll._set_intensity_meas(np.array([100.0, 200.0, 300.0, 400.0]))
+
+    # Warm the cached mask/list.
+    np.testing.assert_array_almost_equal(coll.x, x_vals)
+
+    # Public per-point descriptor write.
+    coll['2'].calc_status.value = 'excl'
+
+    np.testing.assert_array_almost_equal(coll.x, np.array([10.0, 30.0, 40.0]))
+    np.testing.assert_array_almost_equal(coll.intensity_meas, np.array([100.0, 300.0, 400.0]))
+
+
+def test_pd_data_calc_cache_invalidated_on_public_point_mutation():
+    # Warming the cache and then mutating the point set through public
+    # collection APIs (remove, clear) must rebuild the cache.
+    from easydiffraction.datablocks.experiment.categories.data.bragg_pd import PdCwlData
+
+    coll = PdCwlData()
+    coll._create_items_set_xcoord_and_id(np.array([10.0, 20.0, 30.0]))
+
+    # Warm the cached mask/list.
+    np.testing.assert_array_almost_equal(coll.x, np.array([10.0, 20.0, 30.0]))
+
+    # Public point removal.
+    del coll['1']
+    np.testing.assert_array_almost_equal(coll.x, np.array([20.0, 30.0]))
+
+    # Public clear.
+    coll.clear()
+    assert coll.x.size == 0
+
+
 def test_pd_cwl_data_type_info():
     from easydiffraction.datablocks.experiment.categories.data.bragg_pd import PdCwlData
     from easydiffraction.datablocks.experiment.categories.data.bragg_pd import PdTofData

From c95a8588a08a2dabac405f797228d47642bac765 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:36:56 +0200
Subject: [PATCH 21/57] Align cutoff_fwhm docs and tests with literal semantics

---
 docs/dev/adrs/accepted/peak-profile-cutoff.md | 97 +++++++++++--------
 ..._better-automatic-cutoff-fwhm-detection.md | 87 ++++++++++-------
 .../experiment/categories/peak/test_cwl.py    | 11 ++-
 .../experiment/categories/peak/test_tof.py    | 11 ++-
 4 files changed, 118 insertions(+), 88 deletions(-)

diff --git a/docs/dev/adrs/accepted/peak-profile-cutoff.md b/docs/dev/adrs/accepted/peak-profile-cutoff.md
index 6799e64ed..05778ee49 100644
--- a/docs/dev/adrs/accepted/peak-profile-cutoff.md
+++ b/docs/dev/adrs/accepted/peak-profile-cutoff.md
@@ -47,13 +47,14 @@ experiment knob, mirroring FullProf's `.pcr` `WDT`.
 
 This relates to the upstream capability-request workflow
 ([`upstream-capability-request-evidence.md`](../suggestions/upstream-capability-request-evidence.md)):
-the cutoff is implemented in cryspy via a local patch and proposed
-upstream; EasyDiffraction must drive it without requiring a cryspy CIF-
-schema change.
+the literal cutoff was proposed upstream and released in cryspy 0.12.0,
+so EasyDiffraction drives it through the released `profile_cutoff_fwhm`
+key without requiring a cryspy CIF-schema change.
 
 ## Decision
 
-Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
+Expose a per-experiment peak-profile range cutoff and feed it to cryspy,
+using cryspy's released **literal** cutoff (cryspy ≥ 0.12.0).
 
 1. **Public API.** Add `experiment.peak.cutoff_fwhm` to the TOF and CWL
    peak categories as a non-refinable `NumericDescriptor` (a calculation
@@ -63,24 +64,24 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
    cutoff trims the whole pseudo-Voigt window, not only the Lorentzian
    part) and over `cutoff_wdt` (cryptic outside FullProf).
 
-2. **η-adaptive window.** Per evaluated point the half-width is
+2. **Literal window (matches FullProf `WDT` and cryspy ≥ 0.12.0).**
+   `cutoff_fwhm` is a single literal half-width in FWHMs applied around
+   each peak centre. cryspy keeps only the points within
 
    ```
-   half_width = max(WDT_GAUSS_FLOOR · FWHM,  cutoff_fwhm · η)
+   |Δ| ≤ cutoff_fwhm · (FWHM + 1/α + 1/β)   (TOF)
+   |z| ≤ cutoff_fwhm                         (CWL, z in FWHM units)
    ```
 
-   with `WDT_GAUSS_FLOOR = 4`. Thus `cutoff_fwhm` is the window for a
-   _pure Lorentzian_ (η = 1); Gaussian-dominated points (η → 0) collapse
-   to the ~4-FWHM floor. Scaling the window **linearly with η** keeps
-   the absolute truncated tail-area bounded; a naive
-   `floor + (cutoff_fwhm − floor)·η` interpolation under-windows the
-   moderate-η peaks that dominate CWL and breaks the area-ratio
-   invariant (verified against LBCO). For TOF the back-to-back
-   exponential e-folding tails (`1/α`, `1/β`) are added inside the
-   window so the asymmetric tails are retained.
+   For TOF the back-to-back exponential e-folding tails (`1/α`, `1/β`)
+   are added to the window so the asymmetric tails are retained. This is
+   exactly FullProf's `WDT` semantics, so setting `cutoff_fwhm` to a
+   `.pcr` `WDT` value gives an apples-to-apples comparison. A per-point
+   η-adaptive window is **not** part of this decision — see Deferred
+   Work.
 
 3. **Backend hand-off (no cryspy CIF-schema change).** The cryspy
-   profile functions take a `wdt` argument that defaults to a module
+   profile functions take a cutoff argument that defaults to a module
    constant; the cryspy `rhochi` drivers read it from the experiment
    dictionary key `profile_cutoff_fwhm`, falling back to the constant
    when absent. The EasyDiffraction cryspy calculator injects
@@ -89,20 +90,21 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
    path and the minimizer fast-dict path, so the value reaches every
    calculation without serialising a new CIF item.
 
-4. **Defaults.** `cutoff_fwhm = 10` (TOF), `cutoff_fwhm = 80` (CWL) —
-   the smallest values that keep every FullProf verification's area
-   ratio within `0.99–1.01`. CWL is binding via LBCO (passes at ≥ 64; 80
-   gives margin). The large CWL default looks big but, because the
-   window is η-adaptive, only pure-Lorentzian peaks pay it; low-η peaks
-   use far tighter windows.
+4. **Default `cutoff_fwhm = 0` = no cutoff.** The default is `0` for
+   both TOF and CWL, which cryspy treats as "no cutoff" (the full range
+   is computed — slower but maximally accurate). A positive value is an
+   opt-in literal cutoff that trades accuracy for speed. There is no
+   safe auto-tuned default value to choose, because the right cutoff is
+   data-dependent (see Context); the verification suite sets each page's
+   `cutoff_fwhm` explicitly to that case's FullProf `.pcr` `WDT`.
 
 ## Consequences
 
-- The peak-profile function is markedly cheaper: TOF Jorgensen-Von
-  Dreele ≈ 10× and CWL pseudo-Voigt ≈ 4–7× faster at the safe defaults,
-  with the FullProf area ratio and Rwp unchanged. On a mixed-η CWL
-  pattern the η-adaptive window is ≈ 1.6× faster than a uniform window
-  at equal accuracy.
+- With a positive `cutoff_fwhm` the peak-profile function is markedly
+  cheaper (TOF Jorgensen-Von Dreele ≈ 10× and CWL pseudo-Voigt ≈ 4–7×
+  faster at the verification `WDT` values, with the FullProf area ratio
+  and Rwp unchanged). The default `0` keeps the full profile, so the
+  speed-up is opt-in per experiment.
 - The speed-up is realised on profile-re-evaluating refinement
   iterations and on single `calculate()` calls. It is **not** the
   current minimization bottleneck: profiling shows refinement time is
@@ -111,25 +113,32 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 - `cutoff_fwhm` persists in the experiment CIF
   (`_easydiffraction_peak.cutoff_fwhm`) like other peak settings; it is
   never refined.
-- Correct results require a cryspy build that honours
-  `profile_cutoff_fwhm`. Until the upstream cryspy PR is released this
-  is supplied by the local patch; a stock cryspy ignores the key and
+- Correct results require a cryspy that honours `profile_cutoff_fwhm`
+  (released in cryspy 0.12.0). An older cryspy ignores the key and
   computes the full profile (slower but identical numerically), so the
   parameter degrades safely.
-- The accuracy contract is stated in area-ratio terms, giving a clear
-  rule for choosing or validating any future default.
+- The accuracy contract is stated in area-ratio terms (the verification
+  suite requires the integrated peak-area ratio to stay within
+  `0.99–1.01`), giving a clear rule for choosing or validating any
+  `cutoff_fwhm` value.
 
 ## Alternatives Considered
 
 - **Fixed module constant, no user control.** Simplest, but cannot be
   both safe and fast across data with different Lorentzian content;
   gives users no lever. Rejected.
-- **Uniform (non-adaptive) window.** Safe but pays the worst-case
-  Lorentzian width on every peak; ≈ 1.6× slower than η-adaptive on mixed
-  patterns. Kept as the conceptual baseline, not the implementation.
-- **`floor + (cutoff_fwhm − floor)·η` interpolation.** Intuitive but
-  under-windows moderate-η peaks and fails LBCO's area ratio (measured).
-  Rejected in favour of the `max(floor, cutoff_fwhm·η)` scaling.
+- **Auto-tuned positive default.** Choosing a single non-zero default
+  (e.g. `10` TOF / `80` CWL) was prototyped but rejected: the safe value
+  is data-dependent, so any constant is either too slow (sized for the
+  worst case) or unsafe (truncates strong-Lorentzian tails). Defaulting
+  to `0` (no cutoff) is always correct; users opt in to the speed-up.
+- **Per-point η-adaptive window**
+  (`half_width = max(4·FWHM, cutoff_fwhm·η)`). Faster than a uniform
+  literal window on mixed-η patterns at equal accuracy, but it must run
+  **inside** the cryspy profile kernels (per-point η is not available to
+  the EasyDiffraction calculator, which can only inject one scalar) and
+  released cryspy exposes only the literal cutoff. Deferred to upstream
+  cryspy work; see Deferred Work.
 - **Names `cutoff_lorentz` / `cutoff_wdt`.** Rejected: the first
   mis-implies a Lorentzian-only effect, the second is opaque.
 - **Serialise `WDT` as a new cryspy CIF item.** Avoided; dict injection
@@ -137,6 +146,15 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
 
 ## Deferred Work
 
+- **Automatic cutoff selection** (issue 179): compute a safe per-
+  experiment literal `cutoff_fwhm` in EasyDiffraction from the peak
+  parameters, so `0` could mean "auto" instead of "no cutoff" without
+  the user guessing a value. This stays a single injected scalar and
+  needs no cryspy change, but is a per-experiment (worst-case-η) bound,
+  not a per-point optimum.
+- **Per-point η-adaptive window upstream:** a future cryspy PR could add
+  the η-adaptive window inside the profile kernels (where per-point η is
+  known) for the extra speed-up on mixed-η patterns.
 - The dominant **minimization** cost is EasyDiffraction-side, not the
   profile: `crystallography._orbit_template_residual` re-solves
   `numpy.linalg.lstsq` over 27 lattice shifts per orbit template per
@@ -144,6 +162,3 @@ Expose a per-experiment peak-profile range cutoff and feed it to cryspy.
   even though the Wyckoff orbit assignment is fixed for the duration of
   a fit. Caching the per-site orbit template at fit setup is the larger
   refinement-speed win and is out of scope for this ADR.
-- Upstream cryspy PR adding `profile_cutoff_fwhm` support (peak-range
-  cutoff for the TOF and CWL profiles) so the local patch can be
-  dropped.
diff --git a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
index 6c807a4cf..fd69e52ad 100644
--- a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
+++ b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
@@ -4,26 +4,33 @@
 
 ## Problem
 
-The automatic peak-range cutoff (`cutoff_fwhm = 0`, the default) picks
-the window from a single heuristic: keep the profile down to a fixed
-fraction `WDT_AUTO_FLOOR` (1e-6) of the peak height, with the Lorentzian
-reach `0.5*sqrt(eta / WDT_AUTO_FLOOR)` FWHMs and a Gaussian floor
-(`WDT_AUTO_GAUSS`). This depends only on the pseudo-Voigt mixing `eta`,
-not on the actual data. A sweep across the Bragg-leastsq tutorials shows
-this does **not** work equally well for all examples: the window is far
-larger than needed for most patterns yet barely adequate for the most
-demanding ones, and tuning a single global floor cannot satisfy both.
-
-The current workaround is manual: a user re-runs a notebook at several
-`cutoff_fwhm` (or `cutoff_fwhm_auto_floor`) values to find the smallest
-window that does not move the refined parameters. That is exactly what
-an "automatic" mode should remove.
+There is currently **no** automatic peak-range cutoff. `cutoff_fwhm`
+defaults to `0`, which cryspy (≥ 0.12.0) treats as "no cutoff" — the
+full range is computed (maximally accurate, slowest). A positive
+`cutoff_fwhm` is a literal window in FWHMs that mirrors FullProf's `WDT`
+(see [`peak-profile-cutoff.md`](../../adrs/accepted/peak-profile-cutoff.md)).
+To get the speed-up a user must pick that value by hand.
+
+The right value is data-dependent, so picking it by hand means re-running
+a notebook at several `cutoff_fwhm` values to find the smallest window
+that does not move the refined parameters. We want an **automatic**
+mechanism that, with no user input, computes a safe per-experiment
+literal `cutoff_fwhm` (a single injected scalar; per-point adaptivity
+would need upstream cryspy support, see the ADR's Deferred Work).
+
+An earlier η-adaptive prototype (a window
+`max(4·FWHM, cutoff_fwhm·η)` driven by a `WDT_AUTO_FLOOR` peak-height
+fraction) was measured but not shipped: it keyed only on the
+pseudo-Voigt mixing `eta`, not on the data, and a single global floor
+could not serve both the wide-tail and buried-tail cases. Its
+measurements are kept below as the design target.
 
 ## Evidence
 
-Each tutorial was run with the AUTO window and with literal cutoffs down
-to where a **physical** refined parameter first shifted by 1σ
-(background `intensity`/`coef` points excluded as degenerate). Profiles
+Each tutorial was run with the earlier η-adaptive prototype window and
+with literal cutoffs down to where a **physical** refined parameter
+first shifted by 1σ (background `intensity`/`coef` points excluded as
+degenerate). Profiles
 affected: TOF Jorgensen/JvD and CWL pseudo-Voigt(+berar). Cutoff-inert:
 single crystal, PDF (pdffit2), and the TOF non-convoluted pseudo-Voigt
 (Npr=7).
@@ -57,23 +64,26 @@ Key observations:
    per-iteration window cost against convergence robustness, not just
    window size.
 
-The default floor is therefore kept conservative at 1e-6 (safe, robust,
-max accuracy), with a per-experiment escape hatch
-(`cutoff_fwhm_auto_floor`, and the literal `cutoff_fwhm`) for the rare
-slow case — but that still requires the user to know which case they
-have.
+Today the user falls back to the literal `cutoff_fwhm` (default `0` = no
+cutoff) and must know which case they have to choose a safe value.
 
 ## Candidate mechanisms to investigate
 
+All EasyDiffraction-side options compute a single per-experiment scalar
+that is injected as the literal `cutoff_fwhm`; per-point adaptivity is
+out of reach without upstream cryspy support.
+
+- **One-shot pre-fit calibration.** Before the first fit, evaluate the
+  pattern once at a generous (or no) cutoff, measure where each peak's
+  modelled contribution drops below the data noise, and set the
+  per-experiment window from that — no re-running the whole refinement.
+  This is the most promising in-project route.
 - **Noise-aware floor.** Truncate where the profile falls below a
   multiple of the local data esd / peak height, instead of a fixed
   fraction of the peak. Self-adapts to S/N: PbSO4 keeps its wide window,
-  CoSiO shrinks. Needs the per-point esd at cutoff-evaluation time
-  inside cryspy.
-- **One-shot pre-fit calibration.** Before the first fit, evaluate the
-  pattern once at a generous window, measure where each peak's modelled
-  contribution drops below the data noise, and set the per-experiment
-  window from that — no re-running the whole refinement.
+  CoSiO shrinks. Per-point would need the esd at cutoff-evaluation time
+  inside cryspy; a per-experiment approximation can be derived in the
+  pre-fit calibration above.
 - **Adaptive during fit.** Start generous and tighten once converged, or
   monitor whether shrinking the window changes the residual above noise.
 - **Cap + floor combination.** Cap the η-derived ratio (e.g. at
@@ -83,19 +93,22 @@ have.
 ## Acceptance criteria
 
 - A mechanism that, with no user input, selects a per-experiment window
-  within ~1σ of the untruncated fit on every tutorial in the table above
-  **and** is no slower than the current 1e-6 default on the fast cases.
+  within ~1σ of the untruncated (`cutoff_fwhm = 0`) fit on every
+  tutorial in the table above **and** is no slower than that untruncated
+  baseline on the fast cases.
 - No reliance on re-running the notebook at multiple settings.
-- Keep `cutoff_fwhm` (literal) and `cutoff_fwhm_auto_floor` as manual
-  overrides.
+- Keep the literal `cutoff_fwhm` as the manual override.
 
 ## Related
 
-- Auto/literal WDT cutoff and `cutoff_fwhm_auto_floor` live in the
-  cryspy profile functions and are exposed on the TOF/CWL peak
-  categories.
+- The literal `WDT`/`cutoff_fwhm` cutoff lives in the cryspy profile
+  functions (released in cryspy 0.12.0) and is exposed on the TOF/CWL
+  peak categories; see
+  [`peak-profile-cutoff.md`](../../adrs/accepted/peak-profile-cutoff.md)
+  (Deferred Work covers this automatic mechanism and the upstream
+  per-point η-adaptive window).
 - Issue 167 (Add CrysFML `WDT` Parameter to Peak Shapes) — the crysfml
-  backend has no cutoff yet; any cross-backend AUTO mechanism should
+  backend has no cutoff yet; any cross-backend auto mechanism should
   consider both.
 - Issue 130 (cryspy diverges on TOF JvD Lorentzian) — the robustness
-  guard that motivated the conservative AUTO default.
+  guard motivating a conservative window.
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
index c4ee91cef..ce45bb269 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
@@ -37,18 +37,19 @@ def test_cwl_peak_classes_expose_expected_parameters_and_category():
     assert {'asym_fcj_1', 'asym_fcj_2'}.issubset(names_tch)
 
 
-def test_cwl_cutoff_fwhm_default_auto_rejects_negative():
-    # cutoff_fwhm defaults to 0 (automatic, tail-aware window); 0 and
-    # positive (literal cutoff) values are valid, negatives are not.
+def test_cwl_cutoff_fwhm_default_no_cutoff_rejects_negative():
+    # cutoff_fwhm defaults to 0 (no cutoff: the full range is computed);
+    # 0 and positive (literal cutoff in FWHMs, mirroring FullProf WDT)
+    # are valid, negatives are not.
     import pytest
 
     from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
 
     peak = CwlPseudoVoigt()
-    assert peak.cutoff_fwhm.value == 0.0  # automatic by default
+    assert peak.cutoff_fwhm.value == 0.0  # no cutoff by default
     with pytest.raises(TypeError, match='outside'):
         peak.cutoff_fwhm = -3.0
-    peak.cutoff_fwhm = 0.0  # auto stays valid
+    peak.cutoff_fwhm = 0.0  # no-cutoff stays valid
     assert peak.cutoff_fwhm.value == 0.0
     peak.cutoff_fwhm = 25.0  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 25.0
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
index 785dbe63f..e89375e1b 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
@@ -53,16 +53,17 @@ def test_tof_jorgensen_descriptions_match_peak_profile_enum():
     )
 
 
-def test_tof_cutoff_fwhm_default_auto_rejects_negative():
-    # cutoff_fwhm defaults to 0 (automatic, tail-aware window); 0 and
-    # positive (literal cutoff) values are valid, negatives are not.
+def test_tof_cutoff_fwhm_default_no_cutoff_rejects_negative():
+    # cutoff_fwhm defaults to 0 (no cutoff: the full range is computed);
+    # 0 and positive (literal cutoff in FWHMs, mirroring FullProf WDT)
+    # are valid, negatives are not.
     import pytest
 
     peak = TofJorgensenVonDreele()
-    assert peak.cutoff_fwhm.value == 0.0  # automatic by default
+    assert peak.cutoff_fwhm.value == 0.0  # no cutoff by default
     with pytest.raises(TypeError, match='outside'):
         peak.cutoff_fwhm = -1.0
-    peak.cutoff_fwhm = 0.0  # auto stays valid
+    peak.cutoff_fwhm = 0.0  # no-cutoff stays valid
     assert peak.cutoff_fwhm.value == 0.0
     peak.cutoff_fwhm = 7.5  # explicit literal cutoff
     assert peak.cutoff_fwhm.value == 7.5

From 26067bdd8d5ea0927b6c2490b1e17c32b996f196 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:42:40 +0200
Subject: [PATCH 22/57] Correct TOF JvD verification refinement note

---
 .../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb | 7 ++++---
 .../verification/pd-neut-tof_Si_jorgensen-von-dreele.py    | 7 ++++---
 2 files changed, 8 insertions(+), 6 deletions(-)

diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
index 4f27908f7..d8beeed00 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
@@ -29,9 +29,10 @@
     "Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n",
     "time-of-flight powder pattern.\n",
     "\n",
-    "**Refinement:** the overall scale and the Lorentzian γ₁. With the\n",
-    "cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF Lorentz-factor\n",
-    "fix (cryspy issue #49), the refined pattern agrees with FullProf."
+    "**Refinement:** the overall scale only; the Lorentzian γ₁ is held at\n",
+    "its FullProf value. With the cryspy Jorgensen-Von Dreele single-FWHM\n",
+    "fix and the TOF Lorentz-factor fix (cryspy issue #49), the refined\n",
+    "pattern agrees with FullProf."
    ]
   },
   {
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
index 6d2ce2ec9..aaa03b5e3 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
@@ -4,9 +4,10 @@
 # Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon
 # time-of-flight powder pattern.
 #
-# **Refinement:** the overall scale and the Lorentzian γ₁. With the
-# cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF Lorentz-factor
-# fix (cryspy issue #49), the refined pattern agrees with FullProf.
+# **Refinement:** the overall scale only; the Lorentzian γ₁ is held at
+# its FullProf value. With the cryspy Jorgensen-Von Dreele single-FWHM
+# fix and the TOF Lorentz-factor fix (cryspy issue #49), the refined
+# pattern agrees with FullProf.
 
 # %%
 import easydiffraction as edi

From 25c93651610f079e45c8c870d3937d1cd97fdcf0 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:42:40 +0200
Subject: [PATCH 23/57] Mark microstructural size/strain available in features

---
 docs/docs/features/index.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/docs/features/index.md b/docs/docs/features/index.md
index 1cb2eca95..0649cad5f 100644
--- a/docs/docs/features/index.md
+++ b/docs/docs/features/index.md
@@ -306,7 +306,7 @@ calculated pattern; the engine is not involved.
 | Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
 | Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                             | :white_check_mark:      | :white_check_mark: | :date:             |
 | Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                      | :date:                  | :date:             | :date:             |
-| Microstructural size/strain broadening<br/>_extends Jorgensen (size_g, strain_g) and JvD (+ size_l, strain_l)_<br/>- :construction: `cryspy` (in backend, not yet exposed)<br/>- :material-link-variant: `FullProf` "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain"                                                       | :construction:          | :construction:     | :date:             |
+| Microstructural size/strain broadening<br/>_extends Jorgensen (size_g, strain_g) and JvD (+ size_l, strain_l)_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :material-link-variant: `FullProf` "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain"                                                       | :white_check_mark:      | :white_check_mark: | :date:             |
 
 </div>
 

From 0333ab5bc101d3cf2eeafc6ee2a23f24de79a970 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:45:03 +0200
Subject: [PATCH 24/57] Fix lint in included-point cache invalidation hooks

---
 src/easydiffraction/core/collection.py | 2 +-
 src/easydiffraction/core/variable.py   | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/easydiffraction/core/collection.py b/src/easydiffraction/core/collection.py
index c0b5aaf2a..13564af8a 100644
--- a/src/easydiffraction/core/collection.py
+++ b/src/easydiffraction/core/collection.py
@@ -159,7 +159,7 @@ def _rebuild_index(self) -> None:
 
     def _on_items_changed(self) -> None:
         """
-        Hook called after the item set is mutated.
+        Run after the item set is mutated.
 
         The base implementation does nothing. Subclasses that cache a
         view derived from the items (or from per-item descriptors)
diff --git a/src/easydiffraction/core/variable.py b/src/easydiffraction/core/variable.py
index 49320ca84..60150c143 100644
--- a/src/easydiffraction/core/variable.py
+++ b/src/easydiffraction/core/variable.py
@@ -96,9 +96,9 @@ def __init__(
         self._display_handler = display_handler
 
         # Optional zero-argument callback invoked after the value
-        # actually changes through the public setter. Owners (e.g. a data
-        # collection caching a derived view) wire this to drop caches
-        # that depend on this descriptor's value. Defaults to no
+        # actually changes through the public setter. Owners (e.g. a
+        # data collection caching a derived view) wire this to drop
+        # caches that depend on this descriptor's value. Defaults to no
         # notification.
         self._on_change = None
 

From acacb16ce49ea0747cc5cfdf4539a403e4a869b0 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:47:35 +0200
Subject: [PATCH 25/57] Update ADR index cutoff summary to literal semantics

---
 docs/dev/adrs/index.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md
index fec0b1fa6..49d606c15 100644
--- a/docs/dev/adrs/index.md
+++ b/docs/dev/adrs/index.md
@@ -44,7 +44,7 @@ folders.
 | Experiment model     | Accepted   | Preferred-Orientation Category                      | Adds a per-phase March–Dollase preferred-orientation category for textured powder refinement on the CrysPy backend.                           | [`preferred-orientation-category.md`](accepted/preferred-orientation-category.md)                |
 | Experiment model     | Accepted   | Model Sample Absorption (Debye–Scherrer, μR)        | Switchable `absorption` category applying a calculator-independent cylindrical Hewat A(θ) envelope for powder samples.                        | [`model-sample-absorption.md`](accepted/model-sample-absorption.md)                              |
 | Experiment model     | Accepted   | X-ray CW Polarization Optics                        | Adds discoverable X-ray CW powder instrument fields for FullProf/Cryspy Lorentz-polarization and monochromator optics.                        | [`xray-cw-polarization-optics.md`](accepted/xray-cw-polarization-optics.md)                      |
-| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment, η-adaptive peak-range cutoff that speeds the cryspy profile by skipping the negligible far field (FullProf "WDT").            | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
+| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment literal peak-range cutoff (FullProf "WDT", cryspy 0.12.0); `cutoff_fwhm = 0` (default) computes the full range, a positive value skips the negligible far field to speed the cryspy profile.            | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
 | Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                                        | [`factory-contracts.md`](accepted/factory-contracts.md)                                          |
 | Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                                               | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                        |
 | Naming               | Accepted   | Downloadable Resource Naming                        | Replaces integer dataset/tutorial ids with stable descriptive slugs and moves presentation order into separate metadata.                      | [`resource-naming.md`](accepted/resource-naming.md)                                              |

From d1295e18bcf9e142caad473c03a35022ca4dc036 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 15:59:34 +0200
Subject: [PATCH 26/57] Un-gate LaB6 SyCos/SySin verification (agrees on cryspy
 0.12.0)

---
 docs/docs/verification/index.md                          | 5 +++--
 .../docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb | 9 ++++-----
 docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py   | 9 ++++-----
 3 files changed, 11 insertions(+), 12 deletions(-)

diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md
index 4114a5500..25ad2f699 100644
--- a/docs/docs/verification/index.md
+++ b/docs/docs/verification/index.md
@@ -26,8 +26,9 @@ term); these are marked below and inside the notebook.
 - [pd-neut-cwl LaB6 isotope](pd-neut-cwl_LaB6_11B.ipynb) –
   **isotope-specific neutron scattering length** (¹¹B).
 - [pd-neut-cwl LaB6 sample displacement](pd-neut-cwl_LaB6_sycos-sysin.ipynb)
-  – **sample displacement correction** (FullProf "SyCos, SySin"). _Known
-  difference: cryspy's convention does not yet match FullProf._
+  – **sample displacement and transparency correction** (FullProf
+  "SyCos, SySin"); agrees with FullProf since cryspy 0.12.0 implements
+  `offset_SyCos`/`offset_SySin`.
 - [pd-neut-cwl LaB6 FCJ asymmetry](pd-neut-cwl_LaB6_fcj-asymmetry.ipynb)
   – **Finger-Cox-Jephcoat asymmetry** (FullProf "Npr=7"). _Known
   difference: the cryspy CW profile has no FCJ term._
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
index 0c66d7ade..093834ccb 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
@@ -27,10 +27,11 @@
     "# LaB6 - powder neutron CW - SyCos/SySin shifts\n",
     "\n",
     "Verifies the LaB6 baseline with only the SyCos/SySin sample-displacement\n",
-    "and transparency peak-position corrections enabled.\n",
+    "and transparency peak-position corrections enabled. cryspy 0.12.0\n",
+    "implements both (offset_SyCos/offset_SySin), so the pattern agrees with\n",
+    "FullProf.\n",
     "\n",
-    "**Refinement:** none. Known difference: SyCos/SySin sample\n",
-    "displacement is not implemented in cryspy's CW profile."
+    "**Refinement:** none."
    ]
   },
   {
@@ -237,8 +238,6 @@
     "    [\n",
     "        (f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', calc_fullprof, calc_ed_cryspy),\n",
     "    ],\n",
-    "    known_discrepancy=True,\n",
-    "    reason='SyCos/SySin are not implemented in the cryspy.',\n",
     ")"
    ]
   }
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
index cb84f9031..3b2060e7c 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
@@ -2,10 +2,11 @@
 # # LaB6 - powder neutron CW - SyCos/SySin shifts
 #
 # Verifies the LaB6 baseline with only the SyCos/SySin sample-displacement
-# and transparency peak-position corrections enabled.
+# and transparency peak-position corrections enabled. cryspy 0.12.0
+# implements both (offset_SyCos/offset_SySin), so the pattern agrees with
+# FullProf.
 #
-# **Refinement:** none. Known difference: SyCos/SySin sample
-# displacement is not implemented in cryspy's CW profile.
+# **Refinement:** none.
 
 # %%
 import easydiffraction as edi
@@ -133,6 +134,4 @@
     [
         (f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', calc_fullprof, calc_ed_cryspy),
     ],
-    known_discrepancy=True,
-    reason='SyCos/SySin are not implemented in the cryspy.',
 )

From c5939db6dfbd9bdf48f07e11e918a56957e4ee17 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 16:03:18 +0200
Subject: [PATCH 27/57] Refactor docstring formatting in PdDataBase to improve
 readability

---
 .../experiment/categories/data/bragg_pd.py           | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
index f978ec86e..58ba43b98 100644
--- a/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
+++ b/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py
@@ -411,12 +411,12 @@ def _on_items_changed(self) -> None:
         """
         Invalidate the calc cache and wire per-point status callbacks.
 
-        Runs after every point add, replace, remove, and bulk-adopt
-        (via the base collection hook). It drops the cached
-        included-point view and (re)wires each point's ``calc_status``
-        descriptor so a later public ``point.calc_status.value = ...``
-        write also invalidates the cache, keeping ``_calc_mask`` /
-        ``_calc_items`` correct after any public mutation.
+        Runs after every point add, replace, remove, and bulk-adopt (via
+        the base collection hook). It drops the cached included-point
+        view and (re)wires each point's ``calc_status`` descriptor so a
+        later public ``point.calc_status.value = ...`` write also
+        invalidates the cache, keeping ``_calc_mask`` / ``_calc_items``
+        correct after any public mutation.
         """
         self._invalidate_calc_cache()
         for point in self._items:

From 100f5bfeb2e52ddcbac74156a9de7ef64c245182 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 16:05:43 +0200
Subject: [PATCH 28/57] Apply pixi run fix auto-fixes

---
 docs/dev/adrs/index.md                        | 124 +++++++++---------
 ..._better-automatic-cutoff-fwhm-detection.md |  34 ++---
 docs/docs/features/index.md                   |  16 +--
 3 files changed, 87 insertions(+), 87 deletions(-)

diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md
index 49d606c15..04105e862 100644
--- a/docs/dev/adrs/index.md
+++ b/docs/dev/adrs/index.md
@@ -13,65 +13,65 @@ folders.
 
 ## ADR Index
 
-| Group                | Status     | Title                                               | Short description                                                                                                                             | Link                                                                                             |
-| -------------------- | ---------- | --------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------------ |
-| Analysis and fitting | Accepted   | Fit Mode Categories and Fit Execution API           | Splits fitting configuration from execution and defines active sibling fit-mode categories.                                                   | [`fit-mode-categories.md`](accepted/fit-mode-categories.md)                                      |
-| Analysis and fitting | Accepted   | Runtime Fit Results                                 | Keeps full fit outputs runtime-only in the current design unless a narrower persistence ADR is accepted.                                      | [`runtime-fit-results.md`](accepted/runtime-fit-results.md)                                      |
-| Analysis and fitting | Accepted   | Analysis CIF Fit State                              | Defines the persisted fit-state projection in `analysis/analysis.cif` and `analysis/mcmc.h5`.                                                 | [`analysis-cif-fit-state.md`](accepted/analysis-cif-fit-state.md)                                |
-| Analysis and fitting | Accepted   | Parameter Correlation Persistence                   | Persists deterministic and posterior correlation summaries in `_fit_parameter_correlation`                                                    | [`parameter-correlation-persistence.md`](accepted/parameter-correlation-persistence.md)          |
-| Analysis and fitting | Suggestion | Fit Output Files and Data Exports                   | Narrows remaining archive/export questions after adopting `results.csv` and `mcmc.h5`.                                                        | [`fit-output-files-and-data-exports.md`](suggestions/fit-output-files-and-data-exports.md)       |
-| Analysis and fitting | Accepted   | Dataset-Driven Fit Mode Availability                | Offers fit modes by per-mode preconditions, restricts `single` to one dataset (closing issue 85), and keeps `sequential` as the folder sweep. | [`dataset-driven-fit-modes.md`](accepted/dataset-driven-fit-modes.md)                            |
-| Analysis and fitting | Accepted   | Minimizer Category Consolidation                    | Collapses the seven Bayesian categories into one owner-level switchable `minimizer` category with HDF5 sidecar.                               | [`minimizer-category-consolidation.md`](accepted/minimizer-category-consolidation.md)            |
-| Analysis and fitting | Accepted   | Minimizer Input/Output Split                        | Keeps `analysis.minimizer` input-only and moves scalar fit outputs to paired `analysis.fit_result` classes.                                   | [`minimizer-input-output-split.md`](accepted/minimizer-input-output-split.md)                    |
-| Analysis and fitting | Superseded | Parameter-Level Posterior Projection                | Superseded by minimizer-category consolidation; kept as historical context for `parameter.posterior`.                                         | [`parameter-posterior-summary.md`](suggestions/parameter-posterior-summary.md)                   |
-| Analysis and fitting | Accepted   | Undo Fit                                            | Builds rollback semantics and CLI behavior on already-persisted pre-fit scalar snapshots.                                                     | [`undo-fit.md`](accepted/undo-fit.md)                                                            |
-| Analysis and fitting | Accepted   | Bayesian Resume and MCMC Sidecar Naming             | Extends bumps-DREAM with resume/extend like emcee and renames the MCMC sidecar to `mcmc.h5` with per-engine state groups.                     | [`bayesian-resume-and-mcmc-sidecar.md`](accepted/bayesian-resume-and-mcmc-sidecar.md)            |
-| Analysis and fitting | Accepted   | Post-Calculation Corrections Package                | Moves calculator-independent corrections (absorption, polarization) into `analysis/corrections/`, separate from the calculation backends.     | [`post-calculation-corrections-package.md`](accepted/post-calculation-corrections-package.md)    |
-| Core model           | Accepted   | Category Owners and Real Datablocks                 | Introduces `CategoryOwner` so singleton sections do not pretend to be real CIF datablocks.                                                    | [`category-owner-sections.md`](accepted/category-owner-sections.md)                              |
-| Core model           | Accepted   | Enum-Backed Closed Value Sets                       | Requires finite option sets to use `(str, Enum)` classes for validation and dispatch.                                                         | [`enum-backed-closed-values.md`](accepted/enum-backed-closed-values.md)                          |
-| Core model           | Accepted   | Guarded Public Properties                           | Uses property setters as the public writability contract for guarded objects.                                                                 | [`guarded-public-properties.md`](accepted/guarded-public-properties.md)                          |
-| Core model           | Accepted   | Two-Level Category Parameter Access                 | Keeps parameter access to `datablock.category.parameter` or `datablock.collection[id].parameter`.                                             | [`category-parameter-access.md`](accepted/category-parameter-access.md)                          |
-| Documentation        | Accepted   | Descriptor Property Docstring Template              | Makes descriptor metadata the source of truth for public property docstrings and annotations.                                                 | [`property-docstring-template.md`](accepted/property-docstring-template.md)                      |
-| Documentation        | Accepted   | Development Documentation Structure                 | Defines the `docs/dev` layout for ADRs, issues, plans, package structure, and roadmap.                                                        | [`development-docs-structure.md`](accepted/development-docs-structure.md)                        |
-| Documentation        | Accepted   | Help Method Discoverability                         | Requires primary public objects and facades to expose consistent `help()` output.                                                             | [`help-discoverability.md`](accepted/help-discoverability.md)                                    |
-| Documentation        | Accepted   | Notebook Generation Source of Truth                 | Treats tutorial `.py` files as editable sources and notebooks as generated artifacts.                                                         | [`notebook-generation.md`](accepted/notebook-generation.md)                                      |
-| Documentation        | Accepted   | Plotting & Docs Performance for Interactive Figures | Self-hosts a lazy, shared figure runtime so docs pages load fast and progressively while staying interactive.                                 | [`plotting-docs-performance.md`](accepted/plotting-docs-performance.md)                          |
-| Documentation        | Accepted   | Documentation CI and Build Verification             | Strict MkDocs builds, API-derived docs, snippet smoke tests, link checks, and prose/spelling checks.                                          | [`documentation-ci-build.md`](accepted/documentation-ci-build.md)                                |
-| Documentation        | Accepted   | Data Download Source Pinning                        | Pins downloadable data to one git commit kept in a packaged file, drops the redundant index checksum, cache-busting by commit-named index.    | [`data-source-pinning.md`](accepted/data-source-pinning.md)                                      |
-| Experiment model     | Accepted   | Immutable Experiment Type                           | Makes experiment type axes creation-time state rather than mutable runtime state.                                                             | [`immutable-experiment-type.md`](accepted/immutable-experiment-type.md)                          |
-| Experiment model     | Accepted   | Automatic Line-Segment Background Estimation        | Detects line-segment background control points from the measured pattern, peak-insensitive and editable.                                      | [`background-auto-estimate.md`](accepted/background-auto-estimate.md)                            |
-| Experiment model     | Accepted   | Calculation Without Measured Data                   | Adds a writable `data_range` category so a structure-only experiment is calculable and plottable without loaded data.                         | [`calculation-without-measured-data.md`](accepted/calculation-without-measured-data.md)          |
-| Experiment model     | Accepted   | Preferred-Orientation Category                      | Adds a per-phase March–Dollase preferred-orientation category for textured powder refinement on the CrysPy backend.                           | [`preferred-orientation-category.md`](accepted/preferred-orientation-category.md)                |
-| Experiment model     | Accepted   | Model Sample Absorption (Debye–Scherrer, μR)        | Switchable `absorption` category applying a calculator-independent cylindrical Hewat A(θ) envelope for powder samples.                        | [`model-sample-absorption.md`](accepted/model-sample-absorption.md)                              |
-| Experiment model     | Accepted   | X-ray CW Polarization Optics                        | Adds discoverable X-ray CW powder instrument fields for FullProf/Cryspy Lorentz-polarization and monochromator optics.                        | [`xray-cw-polarization-optics.md`](accepted/xray-cw-polarization-optics.md)                      |
-| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment literal peak-range cutoff (FullProf "WDT", cryspy 0.12.0); `cutoff_fwhm = 0` (default) computes the full range, a positive value skips the negligible far field to speed the cryspy profile.            | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
-| Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                                        | [`factory-contracts.md`](accepted/factory-contracts.md)                                          |
-| Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                                               | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                        |
-| Naming               | Accepted   | Downloadable Resource Naming                        | Replaces integer dataset/tutorial ids with stable descriptive slugs and moves presentation order into separate metadata.                      | [`resource-naming.md`](accepted/resource-naming.md)                                              |
-| Persistence          | Accepted   | Free-Flag CIF Encoding                              | Encodes fit free/fixed state through CIF uncertainty syntax instead of a separate free list.                                                  | [`free-flag-cif-encoding.md`](accepted/free-flag-cif-encoding.md)                                |
-| Persistence          | Accepted   | Loop Category Keys and Identity Naming              | Documents loop collection keys and naming rules aligned with CIF category keys.                                                               | [`loop-category-key-identity.md`](accepted/loop-category-key-identity.md)                        |
-| Persistence          | Accepted   | Project Facade and Persistence Layout               | Documents the current `Project` facade and saved directory layout.                                                                            | [`project-facade-and-persistence.md`](accepted/project-facade-and-persistence.md)                |
-| Persistence          | Accepted   | IUCr CIF Tag Alignment                              | Aligns default CIF tags with IUCr dictionaries and adds a clean IUCr-aligned report export.                                                   | [`iucr-cif-tag-alignment.md`](accepted/iucr-cif-tag-alignment.md)                                |
-| Persistence          | Accepted   | Python and CIF Category Correspondence              | Compares current Python paths and CIF tags, then records scoped one-to-one mapping for project-level categories.                              | [`python-cif-category-correspondence.md`](accepted/python-cif-category-correspondence.md)        |
-| Persistence          | Accepted   | Edi Project Persistence                             | Defines STAR-based EasyDiffraction project files with UX-oriented names and strict CIF reserved for report export.                            | [`edstar-project-persistence.md`](accepted/edstar-project-persistence.md)                        |
-| Quality              | Accepted   | Lint Complexity Thresholds                          | Treats ruff PLR complexity limits as design guardrails that should not be bypassed.                                                           | [`lint-complexity-thresholds.md`](accepted/lint-complexity-thresholds.md)                        |
-| Quality              | Accepted   | Lint Rule Scope and Test-File Exceptions            | Records the standing tests/\*\* PLR/N812 ignores and CIF-aligned `id`/`type` builtin exception from the lint audit.                           | [`lint-rule-exceptions.md`](accepted/lint-rule-exceptions.md)                                    |
-| Quality              | Accepted   | Test Strategy                                       | Defines layered unit, functional, integration, script, and notebook testing.                                                                  | [`test-strategy.md`](accepted/test-strategy.md)                                                  |
-| Quality              | Accepted   | Test Suite and Validation Strategy                  | Strict test layers, cost tiers, coverage/codecov policy, cross-engine verification docs, and a nightly validation harness.                    | [`test-suite-and-validation.md`](accepted/test-suite-and-validation.md)                          |
-| Quality              | Accepted   | Notebook-Owned Verification Regression Gating       | Replaces the external `ci_skip.txt` list with a single in-notebook `known_discrepancy` flag (plus a cell tag for pre-flag crashes).           | [`verification-regression-flag.md`](accepted/verification-regression-flag.md)                    |
-| Quality              | Accepted   | Software Version Labels on Verification Pages       | Shows FullProf, EasyDiffraction, and engine versions on every verification page (e.g. `edi X.Y.Z (cryspy X.Y.Z)`) via a `verify` helper.      | [`verification-software-version-labels.md`](accepted/verification-software-version-labels.md)    |
-| Quality              | Suggestion | Verification Example Lifecycle                      | Defines naming, scope, reference-file, documentation, fit-section, and diagnostic-page conventions for future Verification examples.          | [`verification-example-lifecycle.md`](suggestions/verification-example-lifecycle.md)             |
-| Quality              | Suggestion | Upstream Capability Request Evidence                | Defines reproducible request packets with source audits, parameter snippets, scripts, and screenshots for upstream Python API gaps.           | [`upstream-capability-request-evidence.md`](suggestions/upstream-capability-request-evidence.md) |
-| Structure model      | Accepted   | Type-Neutral ADP Parameters                         | Keeps ADP parameter object identities stable across B/U and iso/ani switches.                                                                 | [`type-neutral-adp-parameters.md`](accepted/type-neutral-adp-parameters.md)                      |
-| Structure model      | Accepted   | Automatic Wyckoff Position Detection                | Detects Wyckoff letter, multiplicity, and site symmetry from space group and coordinates; calculators consume them.                           | [`wyckoff-letter-detection.md`](accepted/wyckoff-letter-detection.md)                            |
-| Structure model      | Accepted   | Complete Space-Group Reference Database             | One-time build of a complete space_groups.json.gz (all 230 groups) from cctbx, verified against multiple sources.                             | [`space-group-database.md`](accepted/space-group-database.md)                                    |
-| User-facing API      | Accepted   | Crystal Structure 3D Visualization                  | Adds a renderer-neutral scene model drawn by ASCII and interactive Three.js engines for viewing crystal structures.                           | [`crysview-structure-visualization.md`](accepted/crysview-structure-visualization.md)            |
-| User-facing API      | Accepted   | Display UX Facade                                   | Defines `project.display` and `project.rendering` responsibilities and display method names.                                                  | [`display-ux.md`](accepted/display-ux.md)                                                        |
-| User-facing API      | Accepted   | Fit Results Display Naming                          | Short, IUCr/GUM-aligned column headers (`s.u.`, `value`, `95% CI`) with a footnote glossary on every fit table.                               | [`fit-results-display-naming.md`](accepted/fit-results-display-naming.md)                        |
-| User-facing API      | Accepted   | Project Summary Rendering                           | Defines project report configuration plus terminal, HTML, TeX, PDF, and clean report-CIF metadata policy.                                     | [`project-summary-rendering.md`](accepted/project-summary-rendering.md)                          |
-| User-facing API      | Accepted   | Selector Families                                   | Distinguishes backend selectors, switchable-category selectors, and active-sibling selectors.                                                 | [`selector-families.md`](accepted/selector-families.md)                                          |
-| User-facing API      | Accepted   | String Paths and Live Descriptors                   | Separates persisted field selectors from references to live model parameters.                                                                 | [`string-paths-and-live-descriptors.md`](accepted/string-paths-and-live-descriptors.md)          |
-| User-facing API      | Accepted   | Switchable Category API                             | Places multi-type category selectors on the owner and omits public selectors for fixed or single-type categories.                             | [`switchable-category-api.md`](accepted/switchable-category-api.md)                              |
-| User-facing API      | Accepted   | Switchable Category Owned Selectors                 | Moves the writable `type` selector and `show_supported()` onto the category itself; collapses the CIF duplication.                            | [`switchable-category-owned-selectors.md`](accepted/switchable-category-owned-selectors.md)      |
-| User-facing API      | Accepted   | Unified Pattern View                                | `pattern()` always renders available data, drops `include`, and unifies single- and three-panel figure sizing.                                | [`pattern-display-unification.md`](accepted/pattern-display-unification.md)                      |
-| User-facing API      | Accepted   | Value-Selector Discovery                            | Gives enumerated value fields a per-descriptor `show_supported()`, beside the three category-level selector families.                         | [`value-selector-discovery.md`](accepted/value-selector-discovery.md)                            |
+| Group                | Status     | Title                                               | Short description                                                                                                                                                                                           | Link                                                                                             |
+| -------------------- | ---------- | --------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------------ |
+| Analysis and fitting | Accepted   | Fit Mode Categories and Fit Execution API           | Splits fitting configuration from execution and defines active sibling fit-mode categories.                                                                                                                 | [`fit-mode-categories.md`](accepted/fit-mode-categories.md)                                      |
+| Analysis and fitting | Accepted   | Runtime Fit Results                                 | Keeps full fit outputs runtime-only in the current design unless a narrower persistence ADR is accepted.                                                                                                    | [`runtime-fit-results.md`](accepted/runtime-fit-results.md)                                      |
+| Analysis and fitting | Accepted   | Analysis CIF Fit State                              | Defines the persisted fit-state projection in `analysis/analysis.cif` and `analysis/mcmc.h5`.                                                                                                               | [`analysis-cif-fit-state.md`](accepted/analysis-cif-fit-state.md)                                |
+| Analysis and fitting | Accepted   | Parameter Correlation Persistence                   | Persists deterministic and posterior correlation summaries in `_fit_parameter_correlation`                                                                                                                  | [`parameter-correlation-persistence.md`](accepted/parameter-correlation-persistence.md)          |
+| Analysis and fitting | Suggestion | Fit Output Files and Data Exports                   | Narrows remaining archive/export questions after adopting `results.csv` and `mcmc.h5`.                                                                                                                      | [`fit-output-files-and-data-exports.md`](suggestions/fit-output-files-and-data-exports.md)       |
+| Analysis and fitting | Accepted   | Dataset-Driven Fit Mode Availability                | Offers fit modes by per-mode preconditions, restricts `single` to one dataset (closing issue 85), and keeps `sequential` as the folder sweep.                                                               | [`dataset-driven-fit-modes.md`](accepted/dataset-driven-fit-modes.md)                            |
+| Analysis and fitting | Accepted   | Minimizer Category Consolidation                    | Collapses the seven Bayesian categories into one owner-level switchable `minimizer` category with HDF5 sidecar.                                                                                             | [`minimizer-category-consolidation.md`](accepted/minimizer-category-consolidation.md)            |
+| Analysis and fitting | Accepted   | Minimizer Input/Output Split                        | Keeps `analysis.minimizer` input-only and moves scalar fit outputs to paired `analysis.fit_result` classes.                                                                                                 | [`minimizer-input-output-split.md`](accepted/minimizer-input-output-split.md)                    |
+| Analysis and fitting | Superseded | Parameter-Level Posterior Projection                | Superseded by minimizer-category consolidation; kept as historical context for `parameter.posterior`.                                                                                                       | [`parameter-posterior-summary.md`](suggestions/parameter-posterior-summary.md)                   |
+| Analysis and fitting | Accepted   | Undo Fit                                            | Builds rollback semantics and CLI behavior on already-persisted pre-fit scalar snapshots.                                                                                                                   | [`undo-fit.md`](accepted/undo-fit.md)                                                            |
+| Analysis and fitting | Accepted   | Bayesian Resume and MCMC Sidecar Naming             | Extends bumps-DREAM with resume/extend like emcee and renames the MCMC sidecar to `mcmc.h5` with per-engine state groups.                                                                                   | [`bayesian-resume-and-mcmc-sidecar.md`](accepted/bayesian-resume-and-mcmc-sidecar.md)            |
+| Analysis and fitting | Accepted   | Post-Calculation Corrections Package                | Moves calculator-independent corrections (absorption, polarization) into `analysis/corrections/`, separate from the calculation backends.                                                                   | [`post-calculation-corrections-package.md`](accepted/post-calculation-corrections-package.md)    |
+| Core model           | Accepted   | Category Owners and Real Datablocks                 | Introduces `CategoryOwner` so singleton sections do not pretend to be real CIF datablocks.                                                                                                                  | [`category-owner-sections.md`](accepted/category-owner-sections.md)                              |
+| Core model           | Accepted   | Enum-Backed Closed Value Sets                       | Requires finite option sets to use `(str, Enum)` classes for validation and dispatch.                                                                                                                       | [`enum-backed-closed-values.md`](accepted/enum-backed-closed-values.md)                          |
+| Core model           | Accepted   | Guarded Public Properties                           | Uses property setters as the public writability contract for guarded objects.                                                                                                                               | [`guarded-public-properties.md`](accepted/guarded-public-properties.md)                          |
+| Core model           | Accepted   | Two-Level Category Parameter Access                 | Keeps parameter access to `datablock.category.parameter` or `datablock.collection[id].parameter`.                                                                                                           | [`category-parameter-access.md`](accepted/category-parameter-access.md)                          |
+| Documentation        | Accepted   | Descriptor Property Docstring Template              | Makes descriptor metadata the source of truth for public property docstrings and annotations.                                                                                                               | [`property-docstring-template.md`](accepted/property-docstring-template.md)                      |
+| Documentation        | Accepted   | Development Documentation Structure                 | Defines the `docs/dev` layout for ADRs, issues, plans, package structure, and roadmap.                                                                                                                      | [`development-docs-structure.md`](accepted/development-docs-structure.md)                        |
+| Documentation        | Accepted   | Help Method Discoverability                         | Requires primary public objects and facades to expose consistent `help()` output.                                                                                                                           | [`help-discoverability.md`](accepted/help-discoverability.md)                                    |
+| Documentation        | Accepted   | Notebook Generation Source of Truth                 | Treats tutorial `.py` files as editable sources and notebooks as generated artifacts.                                                                                                                       | [`notebook-generation.md`](accepted/notebook-generation.md)                                      |
+| Documentation        | Accepted   | Plotting & Docs Performance for Interactive Figures | Self-hosts a lazy, shared figure runtime so docs pages load fast and progressively while staying interactive.                                                                                               | [`plotting-docs-performance.md`](accepted/plotting-docs-performance.md)                          |
+| Documentation        | Accepted   | Documentation CI and Build Verification             | Strict MkDocs builds, API-derived docs, snippet smoke tests, link checks, and prose/spelling checks.                                                                                                        | [`documentation-ci-build.md`](accepted/documentation-ci-build.md)                                |
+| Documentation        | Accepted   | Data Download Source Pinning                        | Pins downloadable data to one git commit kept in a packaged file, drops the redundant index checksum, cache-busting by commit-named index.                                                                  | [`data-source-pinning.md`](accepted/data-source-pinning.md)                                      |
+| Experiment model     | Accepted   | Immutable Experiment Type                           | Makes experiment type axes creation-time state rather than mutable runtime state.                                                                                                                           | [`immutable-experiment-type.md`](accepted/immutable-experiment-type.md)                          |
+| Experiment model     | Accepted   | Automatic Line-Segment Background Estimation        | Detects line-segment background control points from the measured pattern, peak-insensitive and editable.                                                                                                    | [`background-auto-estimate.md`](accepted/background-auto-estimate.md)                            |
+| Experiment model     | Accepted   | Calculation Without Measured Data                   | Adds a writable `data_range` category so a structure-only experiment is calculable and plottable without loaded data.                                                                                       | [`calculation-without-measured-data.md`](accepted/calculation-without-measured-data.md)          |
+| Experiment model     | Accepted   | Preferred-Orientation Category                      | Adds a per-phase March–Dollase preferred-orientation category for textured powder refinement on the CrysPy backend.                                                                                         | [`preferred-orientation-category.md`](accepted/preferred-orientation-category.md)                |
+| Experiment model     | Accepted   | Model Sample Absorption (Debye–Scherrer, μR)        | Switchable `absorption` category applying a calculator-independent cylindrical Hewat A(θ) envelope for powder samples.                                                                                      | [`model-sample-absorption.md`](accepted/model-sample-absorption.md)                              |
+| Experiment model     | Accepted   | X-ray CW Polarization Optics                        | Adds discoverable X-ray CW powder instrument fields for FullProf/Cryspy Lorentz-polarization and monochromator optics.                                                                                      | [`xray-cw-polarization-optics.md`](accepted/xray-cw-polarization-optics.md)                      |
+| Experiment model     | Accepted   | Peak-Profile Range Cutoff (`cutoff_fwhm`)           | Per-experiment literal peak-range cutoff (FullProf "WDT", cryspy 0.12.0); `cutoff_fwhm = 0` (default) computes the full range, a positive value skips the negligible far field to speed the cryspy profile. | [`peak-profile-cutoff.md`](accepted/peak-profile-cutoff.md)                                      |
+| Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                                                                                                      | [`factory-contracts.md`](accepted/factory-contracts.md)                                          |
+| Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                                                                                                             | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                        |
+| Naming               | Accepted   | Downloadable Resource Naming                        | Replaces integer dataset/tutorial ids with stable descriptive slugs and moves presentation order into separate metadata.                                                                                    | [`resource-naming.md`](accepted/resource-naming.md)                                              |
+| Persistence          | Accepted   | Free-Flag CIF Encoding                              | Encodes fit free/fixed state through CIF uncertainty syntax instead of a separate free list.                                                                                                                | [`free-flag-cif-encoding.md`](accepted/free-flag-cif-encoding.md)                                |
+| Persistence          | Accepted   | Loop Category Keys and Identity Naming              | Documents loop collection keys and naming rules aligned with CIF category keys.                                                                                                                             | [`loop-category-key-identity.md`](accepted/loop-category-key-identity.md)                        |
+| Persistence          | Accepted   | Project Facade and Persistence Layout               | Documents the current `Project` facade and saved directory layout.                                                                                                                                          | [`project-facade-and-persistence.md`](accepted/project-facade-and-persistence.md)                |
+| Persistence          | Accepted   | IUCr CIF Tag Alignment                              | Aligns default CIF tags with IUCr dictionaries and adds a clean IUCr-aligned report export.                                                                                                                 | [`iucr-cif-tag-alignment.md`](accepted/iucr-cif-tag-alignment.md)                                |
+| Persistence          | Accepted   | Python and CIF Category Correspondence              | Compares current Python paths and CIF tags, then records scoped one-to-one mapping for project-level categories.                                                                                            | [`python-cif-category-correspondence.md`](accepted/python-cif-category-correspondence.md)        |
+| Persistence          | Accepted   | Edi Project Persistence                             | Defines STAR-based EasyDiffraction project files with UX-oriented names and strict CIF reserved for report export.                                                                                          | [`edstar-project-persistence.md`](accepted/edstar-project-persistence.md)                        |
+| Quality              | Accepted   | Lint Complexity Thresholds                          | Treats ruff PLR complexity limits as design guardrails that should not be bypassed.                                                                                                                         | [`lint-complexity-thresholds.md`](accepted/lint-complexity-thresholds.md)                        |
+| Quality              | Accepted   | Lint Rule Scope and Test-File Exceptions            | Records the standing tests/\*\* PLR/N812 ignores and CIF-aligned `id`/`type` builtin exception from the lint audit.                                                                                         | [`lint-rule-exceptions.md`](accepted/lint-rule-exceptions.md)                                    |
+| Quality              | Accepted   | Test Strategy                                       | Defines layered unit, functional, integration, script, and notebook testing.                                                                                                                                | [`test-strategy.md`](accepted/test-strategy.md)                                                  |
+| Quality              | Accepted   | Test Suite and Validation Strategy                  | Strict test layers, cost tiers, coverage/codecov policy, cross-engine verification docs, and a nightly validation harness.                                                                                  | [`test-suite-and-validation.md`](accepted/test-suite-and-validation.md)                          |
+| Quality              | Accepted   | Notebook-Owned Verification Regression Gating       | Replaces the external `ci_skip.txt` list with a single in-notebook `known_discrepancy` flag (plus a cell tag for pre-flag crashes).                                                                         | [`verification-regression-flag.md`](accepted/verification-regression-flag.md)                    |
+| Quality              | Accepted   | Software Version Labels on Verification Pages       | Shows FullProf, EasyDiffraction, and engine versions on every verification page (e.g. `edi X.Y.Z (cryspy X.Y.Z)`) via a `verify` helper.                                                                    | [`verification-software-version-labels.md`](accepted/verification-software-version-labels.md)    |
+| Quality              | Suggestion | Verification Example Lifecycle                      | Defines naming, scope, reference-file, documentation, fit-section, and diagnostic-page conventions for future Verification examples.                                                                        | [`verification-example-lifecycle.md`](suggestions/verification-example-lifecycle.md)             |
+| Quality              | Suggestion | Upstream Capability Request Evidence                | Defines reproducible request packets with source audits, parameter snippets, scripts, and screenshots for upstream Python API gaps.                                                                         | [`upstream-capability-request-evidence.md`](suggestions/upstream-capability-request-evidence.md) |
+| Structure model      | Accepted   | Type-Neutral ADP Parameters                         | Keeps ADP parameter object identities stable across B/U and iso/ani switches.                                                                                                                               | [`type-neutral-adp-parameters.md`](accepted/type-neutral-adp-parameters.md)                      |
+| Structure model      | Accepted   | Automatic Wyckoff Position Detection                | Detects Wyckoff letter, multiplicity, and site symmetry from space group and coordinates; calculators consume them.                                                                                         | [`wyckoff-letter-detection.md`](accepted/wyckoff-letter-detection.md)                            |
+| Structure model      | Accepted   | Complete Space-Group Reference Database             | One-time build of a complete space_groups.json.gz (all 230 groups) from cctbx, verified against multiple sources.                                                                                           | [`space-group-database.md`](accepted/space-group-database.md)                                    |
+| User-facing API      | Accepted   | Crystal Structure 3D Visualization                  | Adds a renderer-neutral scene model drawn by ASCII and interactive Three.js engines for viewing crystal structures.                                                                                         | [`crysview-structure-visualization.md`](accepted/crysview-structure-visualization.md)            |
+| User-facing API      | Accepted   | Display UX Facade                                   | Defines `project.display` and `project.rendering` responsibilities and display method names.                                                                                                                | [`display-ux.md`](accepted/display-ux.md)                                                        |
+| User-facing API      | Accepted   | Fit Results Display Naming                          | Short, IUCr/GUM-aligned column headers (`s.u.`, `value`, `95% CI`) with a footnote glossary on every fit table.                                                                                             | [`fit-results-display-naming.md`](accepted/fit-results-display-naming.md)                        |
+| User-facing API      | Accepted   | Project Summary Rendering                           | Defines project report configuration plus terminal, HTML, TeX, PDF, and clean report-CIF metadata policy.                                                                                                   | [`project-summary-rendering.md`](accepted/project-summary-rendering.md)                          |
+| User-facing API      | Accepted   | Selector Families                                   | Distinguishes backend selectors, switchable-category selectors, and active-sibling selectors.                                                                                                               | [`selector-families.md`](accepted/selector-families.md)                                          |
+| User-facing API      | Accepted   | String Paths and Live Descriptors                   | Separates persisted field selectors from references to live model parameters.                                                                                                                               | [`string-paths-and-live-descriptors.md`](accepted/string-paths-and-live-descriptors.md)          |
+| User-facing API      | Accepted   | Switchable Category API                             | Places multi-type category selectors on the owner and omits public selectors for fixed or single-type categories.                                                                                           | [`switchable-category-api.md`](accepted/switchable-category-api.md)                              |
+| User-facing API      | Accepted   | Switchable Category Owned Selectors                 | Moves the writable `type` selector and `show_supported()` onto the category itself; collapses the CIF duplication.                                                                                          | [`switchable-category-owned-selectors.md`](accepted/switchable-category-owned-selectors.md)      |
+| User-facing API      | Accepted   | Unified Pattern View                                | `pattern()` always renders available data, drops `include`, and unifies single- and three-panel figure sizing.                                                                                              | [`pattern-display-unification.md`](accepted/pattern-display-unification.md)                      |
+| User-facing API      | Accepted   | Value-Selector Discovery                            | Gives enumerated value fields a per-descriptor `show_supported()`, beside the three category-level selector families.                                                                                       | [`value-selector-discovery.md`](accepted/value-selector-discovery.md)                            |
diff --git a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
index fd69e52ad..fd68ff9f1 100644
--- a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
+++ b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
@@ -8,32 +8,32 @@ There is currently **no** automatic peak-range cutoff. `cutoff_fwhm`
 defaults to `0`, which cryspy (≥ 0.12.0) treats as "no cutoff" — the
 full range is computed (maximally accurate, slowest). A positive
 `cutoff_fwhm` is a literal window in FWHMs that mirrors FullProf's `WDT`
-(see [`peak-profile-cutoff.md`](../../adrs/accepted/peak-profile-cutoff.md)).
+(see
+[`peak-profile-cutoff.md`](../../adrs/accepted/peak-profile-cutoff.md)).
 To get the speed-up a user must pick that value by hand.
 
-The right value is data-dependent, so picking it by hand means re-running
-a notebook at several `cutoff_fwhm` values to find the smallest window
-that does not move the refined parameters. We want an **automatic**
-mechanism that, with no user input, computes a safe per-experiment
-literal `cutoff_fwhm` (a single injected scalar; per-point adaptivity
-would need upstream cryspy support, see the ADR's Deferred Work).
+The right value is data-dependent, so picking it by hand means
+re-running a notebook at several `cutoff_fwhm` values to find the
+smallest window that does not move the refined parameters. We want an
+**automatic** mechanism that, with no user input, computes a safe
+per-experiment literal `cutoff_fwhm` (a single injected scalar;
+per-point adaptivity would need upstream cryspy support, see the ADR's
+Deferred Work).
 
-An earlier η-adaptive prototype (a window
-`max(4·FWHM, cutoff_fwhm·η)` driven by a `WDT_AUTO_FLOOR` peak-height
-fraction) was measured but not shipped: it keyed only on the
-pseudo-Voigt mixing `eta`, not on the data, and a single global floor
-could not serve both the wide-tail and buried-tail cases. Its
-measurements are kept below as the design target.
+An earlier η-adaptive prototype (a window `max(4·FWHM, cutoff_fwhm·η)`
+driven by a `WDT_AUTO_FLOOR` peak-height fraction) was measured but not
+shipped: it keyed only on the pseudo-Voigt mixing `eta`, not on the
+data, and a single global floor could not serve both the wide-tail and
+buried-tail cases. Its measurements are kept below as the design target.
 
 ## Evidence
 
 Each tutorial was run with the earlier η-adaptive prototype window and
 with literal cutoffs down to where a **physical** refined parameter
 first shifted by 1σ (background `intensity`/`coef` points excluded as
-degenerate). Profiles
-affected: TOF Jorgensen/JvD and CWL pseudo-Voigt(+berar). Cutoff-inert:
-single crystal, PDF (pdffit2), and the TOF non-convoluted pseudo-Voigt
-(Npr=7).
+degenerate). Profiles affected: TOF Jorgensen/JvD and CWL
+pseudo-Voigt(+berar). Cutoff-inert: single crystal, PDF (pdffit2), and
+the TOF non-convoluted pseudo-Voigt (Npr=7).
 
 | Example                     | beam / profile      | AUTO ratio (1e-6) | empirical safe (≤1σ) |
 | --------------------------- | ------------------- | ----------------- | -------------------- |
diff --git a/docs/docs/features/index.md b/docs/docs/features/index.md
index 0649cad5f..6ecc21a13 100644
--- a/docs/docs/features/index.md
+++ b/docs/docs/features/index.md
@@ -299,14 +299,14 @@ calculated pattern; the engine is not involved.
 
 <div class="ed-matrix" markdown="1">
 
-| Feature                                                                                                                                                                                                                                                                                                                        | LIB                     | CLI                | APP                |
-| ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | ----------------------- | ------------------ | ------------------ |
-| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂. Lorentzian γ₀, γ₁, γ₂_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                          | :ballot_box_with_check: | :white_check_mark: | :date:             |
-| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_σ₀, σ₁, σ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                             | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                             | :white_check_mark:      | :white_check_mark: | :date:             |
-| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                      | :date:                  | :date:             | :date:             |
-| Microstructural size/strain broadening<br/>_extends Jorgensen (size_g, strain_g) and JvD (+ size_l, strain_l)_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :material-link-variant: `FullProf` "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain"                                                       | :white_check_mark:      | :white_check_mark: | :date:             |
+| Feature                                                                                                                                                                                                                                                                                                                                           | LIB                     | CLI                | APP                |
+| ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
+| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂. Lorentzian γ₀, γ₁, γ₂_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                             | :ballot_box_with_check: | :white_check_mark: | :date:             |
+| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_σ₀, σ₁, σ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"                    | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                | :white_check_mark:      | :white_check_mark: | :date:             |
+| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                         | :date:                  | :date:             | :date:             |
+| Microstructural size/strain broadening<br/>_extends Jorgensen (size_g, strain_g) and JvD (+ size_l, strain_l)_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :material-link-variant: `FullProf` "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :white_check_mark:      | :white_check_mark: | :date:             |
 
 </div>
 

From abbcdf65114f0cba9e2416b02f339a0238dc5a39 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 23:13:20 +0200
Subject: [PATCH 29/57] Refactor Si SEPD tutorial: streamline experiment setup
 and peak profile configuration

---
 docs/docs/tutorials/refine-si-sepd.py | 100 +++++++-------------------
 1 file changed, 24 insertions(+), 76 deletions(-)

diff --git a/docs/docs/tutorials/refine-si-sepd.py b/docs/docs/tutorials/refine-si-sepd.py
index ca41ee82c..2fa715ca4 100644
--- a/docs/docs/tutorials/refine-si-sepd.py
+++ b/docs/docs/tutorials/refine-si-sepd.py
@@ -69,7 +69,9 @@
 
 # %%
 expt = ExperimentFactory.from_data_path(
-    name='sepd', data_path=data_path, beam_mode='time-of-flight'
+    name='sepd',
+    data_path=data_path,
+    beam_mode='time-of-flight',
 )
 
 # %% [markdown]
@@ -86,27 +88,32 @@
 
 # %%
 expt.peak.show_supported()
-expt.peak.broad_gauss_sigma_0 = 3.0
-expt.peak.broad_gauss_sigma_1 = 40.0
-expt.peak.broad_gauss_sigma_2 = 2.0
+
+# %%
+expt.peak.type = 'jorgensen-von-dreele'
+
+# %%
+expt.peak.broad_gauss_sigma_0 = 3.0148
+expt.peak.broad_gauss_sigma_1 = 33.3451
+expt.peak.broad_lorentz_gamma_1 = 2.5489
 expt.peak.decay_beta_0 = 0.04221
 expt.peak.decay_beta_1 = 0.00946
-expt.peak.rise_alpha_0 = 0.0
 expt.peak.rise_alpha_1 = 0.5971
 
+# %%
+expt.peak.cutoff_fwhm = 10
+
 # %% [markdown]
 # ### Set Background
 
 # %%
-expt.background.type = 'line-segment'
-for x in range(0, 35000, 5000):
-    expt.background.create(id=str(x), position=x, intensity=200)
+expt.background.auto_estimate()
 
 # %% [markdown]
 # ### Set Linked Structures
 
 # %%
-expt.linked_structures.create(structure_id='si', scale=10.0)
+expt.linked_structures.create(structure_id='si', scale=600.0)
 
 # %% [markdown]
 # ## 📦 Define Project
@@ -150,7 +157,7 @@
 project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)
 
 # %% [markdown]
-# ### Perform Fit 1/5
+# ### Perform Fit 1/4
 #
 # Set parameters to be refined.
 
@@ -169,6 +176,9 @@
 # %% [markdown]
 # #### Run Fitting
 
+# %%
+project.analysis.minimizer.type = 'bumps (lm)'
+
 # %%
 project.analysis.fit()
 project.display.fit.results()
@@ -183,7 +193,7 @@
 project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)
 
 # %% [markdown]
-# ### Perform Fit 2/5
+# ### Perform Fit 2/4
 #
 # Set more parameters to be refined.
 
@@ -214,7 +224,7 @@
 project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)
 
 # %% [markdown]
-# ### Perform Fit 3/5
+# ### Perform Fit 3/4
 #
 # Fix background points.
 
@@ -228,7 +238,7 @@
 # %%
 expt.peak.broad_gauss_sigma_0.free = True
 expt.peak.broad_gauss_sigma_1.free = True
-expt.peak.broad_gauss_sigma_2.free = True
+expt.peak.broad_lorentz_gamma_1.free = True
 
 # %% [markdown]
 # Show free parameters after selection.
@@ -253,7 +263,7 @@
 project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)
 
 # %% [markdown]
-# ### Perform Fit 4/5
+# ### Perform Fit 4/4
 #
 # Set more parameters to be refined.
 
@@ -295,68 +305,6 @@
 # %%
 project.display.pattern(expt_name='sepd', x='d_spacing')
 
-
-# %% [markdown]
-# ### Perform Fit 5/5
-#
-# #### Switch calculator engine
-
-# %%
-expt.calculator.show_supported()
-
-# %%
-expt.calculator.type = 'crysfml'
-
-# %% [markdown]
-# #### Change peak profile type
-
-# %%
-expt.peak.show_supported()
-
-# %%
-expt.peak.type = 'jorgensen-von-dreele'
-
-# %%
-expt.peak.broad_gauss_sigma_0 = 3.0148
-expt.peak.broad_gauss_sigma_1 = 33.3451
-expt.peak.broad_lorentz_gamma_1 = 2.5489
-expt.peak.decay_beta_0 = 0.04221
-expt.peak.decay_beta_1 = 0.00946
-expt.peak.rise_alpha_1 = 0.5971
-
-# %% [markdown]
-# #### Add new free parameters
-
-# %%
-expt.peak.broad_gauss_sigma_0.free = True
-expt.peak.broad_gauss_sigma_1.free = True
-expt.peak.broad_lorentz_gamma_1.free = True
-expt.peak.decay_beta_0.free = True
-expt.peak.decay_beta_1.free = True
-expt.peak.rise_alpha_1.free = True
-
-# %% [markdown]
-# #### Run Fitting
-
-# %%
-project.analysis.fit()
-project.display.fit.results()
-
-# %% [markdown]
-# #### Display Correlations
-
-# %%
-project.display.fit.correlations()
-
-# %% [markdown]
-# #### Display Pattern
-
-# %%
-project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)
-
-# %%
-project.display.pattern(expt_name='sepd', x='d_spacing')
-
 # %% [markdown]
 # ## 💾 Save Project
 

From 69bbc77dcc23fa2d4352ed9c24f5ba105178c093 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 23:13:46 +0200
Subject: [PATCH 30/57] Update cryspy dependency to point to hotfix branch for
 performance improvements

---
 pixi.lock | 31 ++++++++++++++++++++++---------
 pixi.toml |  2 +-
 2 files changed, 23 insertions(+), 10 deletions(-)

diff --git a/pixi.lock b/pixi.lock
index c27955966..7a0581fbf 100644
--- a/pixi.lock
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       - pypi: https://files.pythonhosted.org/packages/72/b9/313e8f2f2e9517ae050a692ae7b3e4b3f17cc5e6dfea0db51fe14e586580/jinja2_ansible_filters-1.3.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/72/dc/0decaf5da92a7a969374474025787102d811d42aed1d32191fa338620e15/python_socketio-5.16.2-py3-none-any.whl
@@ -2542,6 +2542,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_2.conda
       - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hbf9d68e_6.conda
       - pypi: .
+      - pypi: git+https://github.com/ikibalin/cryspy.git?branch=hotfix-3-cutoff-performance#50116bc24fe590b47b328e639bf9df27cf9568c0
       - pypi: https://files.pythonhosted.org/packages/04/11/432f32f8097b03e3cd5fe57e88efb685d964e2e5178a48ed61e841f7fdce/pyyaml_env_tag-1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/04/f1/58c14b37525dc075f3bdf149251f079723049a9f1c82eb48835a0e6b8db3/diffpy_pdffit2-1.6.0-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/06/41/4e70dea1d0311016c0b0b1c53a24a266f9f8a34c6bc1af0f17cfca20aa1d/gemmi-0.7.5-cp314-cp314-macosx_11_0_arm64.whl
@@ -2597,7 +2598,6 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/5f/fc/a7bf5b6e4e617b45f90f2d9d2a68519c249c81dd4fc2658c7a2a61c4f4b7/aiohappyeyeballs-2.6.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/60/61/23f27c172f022e04025b7dc2367f4d63c1a398120607ec896228649a6f48/numpy-2.4.6-cp314-cp314-macosx_14_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/61/2b/e260d50e64690d2a9e405d52ccd18a63c286c5088937dd0107cb23eb3195/diffpy_utils-3.7.2-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/61/6b/d22423307ed6d364e6bdae95bc75a389c908ae5b9165ec5b80a233a96b27/cryspy-0.12.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/63/b1/4260d67d6bd85e58a66b72d54ce15d5de789b6f3870cc6bedf8ff9667401/propcache-0.5.2-cp314-cp314-macosx_11_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/63/f0/92e15295f717a5e43b73cc215bc8731d1b73bb2a89168f473a74dfdc2803/crysfml-0.7.0-cp314-cp314-macosx_14_0_arm64.whl
       - pypi: https://files.pythonhosted.org/packages/68/10/bf2d6738d72748b961a3751ab89522d58c54efc36a8e1a12161216cd45cf/pandas-3.0.3-cp314-cp314-macosx_11_0_arm64.whl
@@ -2867,6 +2867,7 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/win-64/zlib-1.3.2-hfd05255_2.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/zstd-1.5.7-h534d264_6.conda
       - pypi: .
+      - pypi: git+https://github.com/ikibalin/cryspy.git?branch=hotfix-3-cutoff-performance#50116bc24fe590b47b328e639bf9df27cf9568c0
       - pypi: https://files.pythonhosted.org/packages/04/11/432f32f8097b03e3cd5fe57e88efb685d964e2e5178a48ed61e841f7fdce/pyyaml_env_tag-1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0b/f9/f15c95d6b200167cb22c5eca5eecfa9d28a8ee3f74095f1cd2345c71f2f9/pydoclint-0.8.4-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0d/12/bbce9472f489cb5c4c23b0d13e5c59c37c1aab11b7ac637dfe6bbdccebe7/copier-9.15.1-py3-none-any.whl
@@ -2918,7 +2919,6 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/5b/69/93b34728cc386efdde0c342f8c680b9187dea7beb7adaf6b58a0713be101/mpld3-0.5.12-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/5f/fc/a7bf5b6e4e617b45f90f2d9d2a68519c249c81dd4fc2658c7a2a61c4f4b7/aiohappyeyeballs-2.6.2-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/61/2b/e260d50e64690d2a9e405d52ccd18a63c286c5088937dd0107cb23eb3195/diffpy_utils-3.7.2-py3-none-any.whl
-      - pypi: https://files.pythonhosted.org/packages/61/6b/d22423307ed6d364e6bdae95bc75a389c908ae5b9165ec5b80a233a96b27/cryspy-0.12.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/61/d2/45c9defbaa1ea297035d9d4cce9e8f80daafbf19319c6007f157c6256ea9/propcache-0.5.2-cp314-cp314-win_amd64.whl
       - pypi: https://files.pythonhosted.org/packages/6a/a4/8c78b83d4329be85b122b0acb9523e5639cb0bbf7a12883de0d2e3334f54/crysfml-0.7.0-cp314-cp314-win_amd64.whl
       - pypi: https://files.pythonhosted.org/packages/6e/94/be70f8ee9c45f2f62b39a1f0e9303bc20e138a8f3b8e50ffd89498e177e1/mkdocstrings-1.0.4-py3-none-any.whl
@@ -8907,6 +8907,19 @@ packages:
   - validate-pyproject[all] ; extra == 'dev'
   - versioningit ; extra == 'dev'
   requires_python: '>=3.12'
+- pypi: git+https://github.com/ikibalin/cryspy.git?branch=hotfix-3-cutoff-performance#50116bc24fe590b47b328e639bf9df27cf9568c0
+  name: cryspy
+  version: 0.12.0+dev4
+  requires_dist:
+  - matplotlib
+  - numpy
+  - pycifstar
+  - scipy
+  - build ; extra == 'dev'
+  - pytest ; extra == 'dev'
+  - pytest-xdist ; extra == 'dev'
+  - versioningit ; extra == 'dev'
+  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/01/5c/87b5fefdd3c4b157c8a16833f2236723136806814584c4589610217252f0/diffpy_pdffit2-1.6.0-cp312-cp312-macosx_11_0_arm64.whl
   name: diffpy-pdffit2
   version: 1.6.0
diff --git a/pixi.toml b/pixi.toml
index fbdbe0fa2..8d9ae15cb 100644
--- a/pixi.toml
+++ b/pixi.toml
@@ -57,7 +57,7 @@ lychee = '*'      # Link checker for documentation
 [feature.dev.pypi-dependencies]
 pip = '*'
 #pycrysfml = { version = ">=0.4.0", index = "https://easyscience.github.io/pypi/" }
-#cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "develop" }
+cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "hotfix-3-cutoff-performance" }
 easydiffraction = { path = '.', editable = true, extras = ['dev'] }
 
 # User-like behavior for testing with pip-installed dependencies instead

From 47e564a07e5b8a7bc3a0dba06b691ffce5f40870 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 23:19:44 +0200
Subject: [PATCH 31/57] Add cutoff_fwhm parameter to experiment peak
 configurations

---
 docs/docs/tutorials/refine-ncaf-wish.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/docs/docs/tutorials/refine-ncaf-wish.py b/docs/docs/tutorials/refine-ncaf-wish.py
index efd65a16a..bb06089f3 100644
--- a/docs/docs/tutorials/refine-ncaf-wish.py
+++ b/docs/docs/tutorials/refine-ncaf-wish.py
@@ -152,6 +152,7 @@
 expt56.peak.decay_beta_1 = 0.01
 expt56.peak.rise_alpha_0 = -0.0094
 expt56.peak.rise_alpha_1 = 0.1
+expt56.peak.cutoff_fwhm = 20
 
 # %%
 expt47.peak.broad_gauss_sigma_0 = 0.0
@@ -161,6 +162,7 @@
 expt47.peak.decay_beta_1 = 0.015
 expt47.peak.rise_alpha_0 = -0.0115
 expt47.peak.rise_alpha_1 = 0.1
+expt47.peak.cutoff_fwhm = 20
 
 # %% [markdown]
 # ### Set Background

From 4b5c4d963b1e5ab13097c56f9865214d08cc645d Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 23:53:47 +0200
Subject: [PATCH 32/57] Update scale factors for linked structures in NCAF WISH
 tutorial

---
 docs/docs/tutorials/refine-ncaf-wish.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/docs/tutorials/refine-ncaf-wish.py b/docs/docs/tutorials/refine-ncaf-wish.py
index bb06089f3..cab0e5a2b 100644
--- a/docs/docs/tutorials/refine-ncaf-wish.py
+++ b/docs/docs/tutorials/refine-ncaf-wish.py
@@ -245,10 +245,10 @@
 # ### Set Linked Structures
 
 # %%
-expt56.linked_structures.create(structure_id='ncaf', scale=1.0)
+expt56.linked_structures.create(structure_id='ncaf', scale=78.0)
 
 # %%
-expt47.linked_structures.create(structure_id='ncaf', scale=2.0)
+expt47.linked_structures.create(structure_id='ncaf', scale=37.0)
 
 # %% [markdown]
 # ### Set Excluded Regions

From d75bdaa60865c0f6bc2f5bf372cb299d8fd6f34d Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 23:54:53 +0200
Subject: [PATCH 33/57] Source verification peak cutoff from FULLPROF_WDT
 constant

---
 .../verification/pd-neut-cwl_LBCO_basic.ipynb  |  5 ++---
 .../verification/pd-neut-cwl_LBCO_basic.py     |  5 ++---
 ...d-neut-cwl_LBCO_preferred-orientation.ipynb |  5 ++---
 .../pd-neut-cwl_LBCO_preferred-orientation.py  |  5 ++---
 .../verification/pd-neut-cwl_LaB6_11B.ipynb    |  5 ++---
 docs/docs/verification/pd-neut-cwl_LaB6_11B.py |  5 ++---
 .../pd-neut-cwl_LaB6_absorption.ipynb          |  5 ++---
 .../pd-neut-cwl_LaB6_absorption.py             |  5 ++---
 .../verification/pd-neut-cwl_LaB6_basic.ipynb  |  5 ++---
 .../verification/pd-neut-cwl_LaB6_basic.py     |  5 ++---
 .../pd-neut-cwl_LaB6_fcj-asymmetry.ipynb       |  5 ++---
 .../pd-neut-cwl_LaB6_fcj-asymmetry.py          |  5 ++---
 .../pd-neut-cwl_LaB6_sycos-sysin.ipynb         |  5 ++---
 .../pd-neut-cwl_LaB6_sycos-sysin.py            |  5 ++---
 .../verification/pd-neut-cwl_PbSO4_basic.ipynb |  5 ++---
 .../verification/pd-neut-cwl_PbSO4_basic.py    |  5 ++---
 .../pd-neut-cwl_PbSO4_beba-asymmetry.ipynb     |  5 ++---
 .../pd-neut-cwl_PbSO4_beba-asymmetry.py        |  5 ++---
 .../pd-neut-cwl_Y2O3_beta-adp.ipynb            |  5 ++---
 .../verification/pd-neut-cwl_Y2O3_beta-adp.py  |  5 ++---
 .../pd-neut-cwl_Y2O3_isotropic-adp.ipynb       |  5 ++---
 .../pd-neut-cwl_Y2O3_isotropic-adp.py          |  5 ++---
 .../pd-neut-tof_Fe_pseudo-voigt.ipynb          |  5 ++---
 .../pd-neut-tof_Fe_pseudo-voigt.py             |  5 ++---
 ...pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb |  5 ++---
 .../pd-neut-tof_NCAF_jorgensen-von-dreele.py   |  5 ++---
 ...f_Si_jorgensen-von-dreele-size-strain.ipynb |  5 ++---
 ...-tof_Si_jorgensen-von-dreele-size-strain.py | 14 ++++----------
 .../pd-neut-tof_Si_jorgensen-von-dreele.ipynb  |  5 ++---
 .../pd-neut-tof_Si_jorgensen-von-dreele.py     | 18 ++++--------------
 .../pd-neut-tof_Si_jorgensen.ipynb             |  5 ++---
 .../verification/pd-neut-tof_Si_jorgensen.py   |  6 ++----
 .../verification/pd-xray-cwl_LiF_doublet.ipynb |  5 ++---
 .../verification/pd-xray-cwl_LiF_doublet.py    |  5 ++---
 .../verification/pd-xray-cwl_LiF_single.ipynb  |  5 ++---
 .../verification/pd-xray-cwl_LiF_single.py     |  5 ++---
 .../pd-xray-cwl_LiF_single_absorption.ipynb    |  5 ++---
 .../pd-xray-cwl_LiF_single_absorption.py       |  5 ++---
 .../pd-xray-cwl_LiF_single_polarization.ipynb  |  5 ++---
 .../pd-xray-cwl_LiF_single_polarization.py     |  5 ++---
 .../pd-xray-cwl_PbSO4_round-robin.ipynb        |  5 ++---
 .../pd-xray-cwl_PbSO4_round-robin.py           |  5 ++---
 42 files changed, 88 insertions(+), 145 deletions(-)

diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb b/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb
index b29030c80..f9dc0093e 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_basic.ipynb
@@ -158,6 +158,7 @@
     "FULLPROF_W = 0.121125  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.083038  # FullProf Y\n",
+    "FULLPROF_WDT = 30.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -203,9 +204,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_basic.py b/docs/docs/verification/pd-neut-cwl_LBCO_basic.py
index f46900c7a..391ac5b26 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_basic.py
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_basic.py
@@ -90,6 +90,7 @@
 FULLPROF_W = 0.121125  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.083038  # FullProf Y
+FULLPROF_WDT = 30.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -123,9 +124,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (30.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 30.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
index efcbbac89..8fbdb5640 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
@@ -158,6 +158,7 @@
     "FULLPROF_W = 0.121125  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.083038  # FullProf Y\n",
+    "FULLPROF_WDT = 30.0  # FullProf Wdt\n",
     "FULLPROF_PREF_1 = 1.2  # FullProf Pref1\n",
     "FULLPROF_PREF_2 = 0.3  # FullProf Pref2\n",
     "FULLPROF_PR_1 = 0  # FullProf Pr1\n",
@@ -217,9 +218,7 @@
     "    index_l=FULLPROF_PR_3,\n",
     ")\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py
index d4e78e341..5f4b64656 100644
--- a/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py
+++ b/docs/docs/verification/pd-neut-cwl_LBCO_preferred-orientation.py
@@ -90,6 +90,7 @@
 FULLPROF_W = 0.121125  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.083038  # FullProf Y
+FULLPROF_WDT = 30.0  # FullProf Wdt
 FULLPROF_PREF_1 = 1.2  # FullProf Pref1
 FULLPROF_PREF_2 = 0.3  # FullProf Pref2
 FULLPROF_PR_1 = 0  # FullProf Pr1
@@ -137,9 +138,7 @@
     index_l=FULLPROF_PR_3,
 )
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (30.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 30.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb
index 24f1f58f8..73ea31e34 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_11B.ipynb
@@ -133,6 +133,7 @@
     "FULLPROF_W = 0.590412  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.054515  # FullProf Y\n",
+    "FULLPROF_WDT = 12.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -177,9 +178,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_11B.py b/docs/docs/verification/pd-neut-cwl_LaB6_11B.py
index e5887cf59..5989d07db 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_11B.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_11B.py
@@ -65,6 +65,7 @@
 FULLPROF_W = 0.590412  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.054515  # FullProf Y
+FULLPROF_WDT = 12.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -97,9 +98,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (12.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 12.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb
index 832a7ddbf..7e3b0e63f 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.ipynb
@@ -133,6 +133,7 @@
     "FULLPROF_W = 0.590412  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.054515  # FullProf Y\n",
+    "FULLPROF_WDT = 12.0  # FullProf Wdt\n",
     "FULLPROF_MU_R = 0.7  # FullProf muR\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
@@ -181,9 +182,7 @@
     "experiment.absorption.type = 'cylinder-hewat'\n",
     "experiment.absorption.mu_r = FULLPROF_MU_R\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py
index 1256de026..5df1bbe41 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_absorption.py
@@ -65,6 +65,7 @@
 FULLPROF_W = 0.590412  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.054515  # FullProf Y
+FULLPROF_WDT = 12.0  # FullProf Wdt
 FULLPROF_MU_R = 0.7  # FullProf muR
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
@@ -101,9 +102,7 @@
 experiment.absorption.type = 'cylinder-hewat'
 experiment.absorption.mu_r = FULLPROF_MU_R
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (12.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 12.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb
index edbb5c243..e1c55b18f 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_basic.ipynb
@@ -133,6 +133,7 @@
     "FULLPROF_W = 0.590412  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.054515  # FullProf Y\n",
+    "FULLPROF_WDT = 12.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -177,9 +178,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_basic.py b/docs/docs/verification/pd-neut-cwl_LaB6_basic.py
index 7c9d00814..8a3de924f 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_basic.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_basic.py
@@ -65,6 +65,7 @@
 FULLPROF_W = 0.590412  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.054515  # FullProf Y
+FULLPROF_WDT = 12.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -97,9 +98,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (12.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 12.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
index 2b7e83fcc..aa2748bd8 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
@@ -134,6 +134,7 @@
     "FULLPROF_W = 0.590412  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.054515  # FullProf Y\n",
+    "FULLPROF_WDT = 12.0  # FullProf Wdt\n",
     "FULLPROF_S_L = 0.08000  # FullProf S_L\n",
     "FULLPROF_D_L = 0.08000  # FullProf D_L\n",
     "\n",
@@ -180,9 +181,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py
index 2a630613e..de134b2ab 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_fcj-asymmetry.py
@@ -66,6 +66,7 @@
 FULLPROF_W = 0.590412  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.054515  # FullProf Y
+FULLPROF_WDT = 12.0  # FullProf Wdt
 FULLPROF_S_L = 0.08000  # FullProf S_L
 FULLPROF_D_L = 0.08000  # FullProf D_L
 
@@ -100,9 +101,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (12.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 12.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
index 093834ccb..433aace51 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb
@@ -134,6 +134,7 @@
     "FULLPROF_W = 0.590412  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.054515  # FullProf Y\n",
+    "FULLPROF_WDT = 12.0  # FullProf Wdt\n",
     "FULLPROF_SYCOS = 0.01153  # FullProf SyCos\n",
     "FULLPROF_SYSIN = 0.24334  # FullProf SySin\n",
     "\n",
@@ -182,9 +183,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
index 3b2060e7c..97ade0cab 100644
--- a/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
+++ b/docs/docs/verification/pd-neut-cwl_LaB6_sycos-sysin.py
@@ -66,6 +66,7 @@
 FULLPROF_W = 0.590412  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.054515  # FullProf Y
+FULLPROF_WDT = 12.0  # FullProf Wdt
 FULLPROF_SYCOS = 0.01153  # FullProf SyCos
 FULLPROF_SYSIN = 0.24334  # FullProf SySin
 
@@ -102,9 +103,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (12.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 12.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb
index 13570319b..7a11801ee 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.ipynb
@@ -165,6 +165,7 @@
     "FULLPROF_W = 0.388200  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.086383  # FullProf Y\n",
+    "FULLPROF_WDT = 30.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -210,9 +211,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py
index 0e04d692a..f503f38d6 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_basic.py
@@ -97,6 +97,7 @@
 FULLPROF_W = 0.388200  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.086383  # FullProf Y
+FULLPROF_WDT = 30.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -130,9 +131,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (30.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 30.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
index d64337b63..16ffb124e 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
@@ -163,6 +163,7 @@
     "FULLPROF_W = 0.419409  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.086818  # FullProf Y\n",
+    "FULLPROF_WDT = 30.0  # FullProf Wdt\n",
     "FULLPROF_ASY_1 = 0.29465  # FullProf Asy1\n",
     "FULLPROF_ASY_2 = 0.02261  # FullProf Asy2\n",
     "FULLPROF_ASY_3 = -0.10961  # FullProf Asy3\n",
@@ -212,9 +213,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py
index 896e4ef5f..c2656c769 100644
--- a/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py
+++ b/docs/docs/verification/pd-neut-cwl_PbSO4_beba-asymmetry.py
@@ -95,6 +95,7 @@
 FULLPROF_W = 0.419409  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.086818  # FullProf Y
+FULLPROF_WDT = 30.0  # FullProf Wdt
 FULLPROF_ASY_1 = 0.29465  # FullProf Asy1
 FULLPROF_ASY_2 = 0.02261  # FullProf Asy2
 FULLPROF_ASY_3 = -0.10961  # FullProf Asy3
@@ -132,9 +133,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (30.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 30.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
index 8d6789ca5..69f1a87c9 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
@@ -164,6 +164,7 @@
     "FULLPROF_U = 0.036631  # FullProf U\n",
     "FULLPROF_V = -0.068345  # FullProf V\n",
     "FULLPROF_W = 0.131426  # FullProf W\n",
+    "FULLPROF_WDT = 20.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -211,9 +212,7 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=12.0)\n",
     "experiment.excluded_regions.create(id='2', start=137.5, end=180.0)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (20.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 20.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py
index 4e5104dce..b05a4158f 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_beta-adp.py
@@ -96,6 +96,7 @@
 FULLPROF_U = 0.036631  # FullProf U
 FULLPROF_V = -0.068345  # FullProf V
 FULLPROF_W = 0.131426  # FullProf W
+FULLPROF_WDT = 20.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -131,9 +132,7 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=12.0)
 experiment.excluded_regions.create(id='2', start=137.5, end=180.0)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (20.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 20.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
index 0062c0717..accee6528 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
@@ -151,6 +151,7 @@
     "FULLPROF_U = 0.036631  # FullProf U\n",
     "FULLPROF_V = -0.068345  # FullProf V\n",
     "FULLPROF_W = 0.131426  # FullProf W\n",
+    "FULLPROF_WDT = 20.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -198,9 +199,7 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=12.0)\n",
     "experiment.excluded_regions.create(id='2', start=137.5, end=180.0)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (20.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 20.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py
index 32421f3da..b8df44e5e 100644
--- a/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py
+++ b/docs/docs/verification/pd-neut-cwl_Y2O3_isotropic-adp.py
@@ -83,6 +83,7 @@
 FULLPROF_U = 0.036631  # FullProf U
 FULLPROF_V = -0.068345  # FullProf V
 FULLPROF_W = 0.131426  # FullProf W
+FULLPROF_WDT = 20.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -118,9 +119,7 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=12.0)
 experiment.excluded_regions.create(id='2', start=137.5, end=180.0)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (20.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 20.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
index 511d4bff6..840b25fd8 100644
--- a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
@@ -127,6 +127,7 @@
     "FULLPROF_GAMMA_0 = 5.0330  # FullProf Gamma-0\n",
     "FULLPROF_GAMMA_1 = 0.0  # FullProf Gamma-1\n",
     "FULLPROF_GAMMA_2 = 0.0  # FullProf Gamma-2\n",
+    "FULLPROF_WDT = 12.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -178,9 +179,7 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=40000.0)\n",
     "experiment.excluded_regions.create(id='2', start=130000.0, end=180000.0)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (12.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 12.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py
index 8f6eb0e8e..d8c8d325e 100644
--- a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py
+++ b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py
@@ -59,6 +59,7 @@
 FULLPROF_GAMMA_0 = 5.0330  # FullProf Gamma-0
 FULLPROF_GAMMA_1 = 0.0  # FullProf Gamma-1
 FULLPROF_GAMMA_2 = 0.0  # FullProf Gamma-2
+FULLPROF_WDT = 12.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -98,9 +99,7 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=40000.0)
 experiment.excluded_regions.create(id='2', start=130000.0, end=180000.0)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (12.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 12.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
index 692fdc0f1..4af604024 100644
--- a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
+++ b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
@@ -177,6 +177,7 @@
     "FULLPROF_ALPHA_1 = 0.109622  # FullProf alph1\n",
     "FULLPROF_BETA_0 = 0.006705  # FullProf beta0\n",
     "FULLPROF_BETA_1 = 0.009708  # FullProf beta1\n",
+    "FULLPROF_WDT = 40.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -232,9 +233,7 @@
     "experiment.excluded_regions.create(id='1', start=0, end=30000)\n",
     "experiment.excluded_regions.create(id='2', start=50000, end=200000)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (40.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 40.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py
index 7c3230dd2..81603db94 100644
--- a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py
+++ b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py
@@ -109,6 +109,7 @@
 FULLPROF_ALPHA_1 = 0.109622  # FullProf alph1
 FULLPROF_BETA_0 = 0.006705  # FullProf beta0
 FULLPROF_BETA_1 = 0.009708  # FullProf beta1
+FULLPROF_WDT = 40.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -152,9 +153,7 @@
 experiment.excluded_regions.create(id='1', start=0, end=30000)
 experiment.excluded_regions.create(id='2', start=50000, end=200000)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (40.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 40.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
index 09ea17100..8179b24c4 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
@@ -143,6 +143,7 @@
     "FULLPROF_ALPHA_1 = 0.597100  # FullProf alph1\n",
     "FULLPROF_BETA_0 = 0.042210  # FullProf beta0\n",
     "FULLPROF_BETA_1 = 0.009460  # FullProf beta1\n",
+    "FULLPROF_WDT = 8.2  # FullProf Wdt\n",
     "\n",
     "# cryspy raw size/strain coefficients (additive to the base sigma/gamma)\n",
     "SIZE_G = 20.0  # adds to sigma_2 (Gaussian size, d⁴)\n",
@@ -210,9 +211,7 @@
     "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
     "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (8.2 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 8.2\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
index 499e88c52..51a6fdc5f 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py
@@ -5,13 +5,8 @@
 # the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon
 # time-of-flight powder pattern.
 #
-# **Refinement:** only the overall scale. With the cryspy TOF size/strain
-# wiring and the Jorgensen-Von Dreele pseudo-Voigt fix (cryspy issue
-# #49), the refined pattern agrees with FullProf.
-#
-# cryspy's size/strain are raw additive coefficients
-# (`size_g`→σ₂, `strain_g`→σ₁, `size_l`→γ₂, `strain_l`→γ₁), so the
-# FullProf reference here folds them into Sigma-2/Sigma-1/Gamma-2/Gamma-1.
+# **Refinement:** the overall scale only; all other parameters are
+# taken from the FullProf reference.
 
 # %%
 import easydiffraction as edi
@@ -75,6 +70,7 @@
 FULLPROF_ALPHA_1 = 0.597100  # FullProf alph1
 FULLPROF_BETA_0 = 0.042210  # FullProf beta0
 FULLPROF_BETA_1 = 0.009460  # FullProf beta1
+FULLPROF_WDT = 8.2  # FullProf Wdt
 
 # cryspy raw size/strain coefficients (additive to the base sigma/gamma)
 SIZE_G = 20.0  # adds to sigma_2 (Gaussian size, d⁴)
@@ -130,9 +126,7 @@
 experiment.excluded_regions.create(id='1', start=0, end=5000)
 experiment.excluded_regions.create(id='2', start=10000, end=100000)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (8.2 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 8.2
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
index d8beeed00..096726bf5 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
@@ -137,6 +137,7 @@
     "FULLPROF_ALPHA_1 = 0.597100  # FullProf alph1\n",
     "FULLPROF_BETA_0 = 0.042210  # FullProf beta0\n",
     "FULLPROF_BETA_1 = 0.009460  # FullProf beta1\n",
+    "FULLPROF_WDT = 8.2  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -192,9 +193,7 @@
     "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
     "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (8.2 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 8.2\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
index aaa03b5e3..f77e255f4 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py
@@ -4,10 +4,8 @@
 # Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon
 # time-of-flight powder pattern.
 #
-# **Refinement:** the overall scale only; the Lorentzian γ₁ is held at
-# its FullProf value. With the cryspy Jorgensen-Von Dreele single-FWHM
-# fix and the TOF Lorentz-factor fix (cryspy issue #49), the refined
-# pattern agrees with FullProf.
+# **Refinement:** the overall scale only; all other parameters are
+# taken from the FullProf reference.
 
 # %%
 import easydiffraction as edi
@@ -69,6 +67,7 @@
 FULLPROF_ALPHA_1 = 0.597100  # FullProf alph1
 FULLPROF_BETA_0 = 0.042210  # FullProf beta0
 FULLPROF_BETA_1 = 0.009460  # FullProf beta1
+FULLPROF_WDT = 8.2  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -112,9 +111,7 @@
 experiment.excluded_regions.create(id='1', start=0, end=5000)
 experiment.excluded_regions.create(id='2', start=10000, end=100000)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (8.2 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 8.2
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
@@ -142,10 +139,7 @@
 # ## Fit edi-cryspy to FullProf
 
 # %%
-# experiment.linked_structures['si'].scale = 16.558439186694915
-# experiment.peak.broad_lorentz_gamma_1 = 9.998261092381231
 experiment.linked_structures['si'].scale.free = True
-# experiment.peak.broad_lorentz_gamma_1.free = True
 
 project.analysis.fit()
 project.display.fit.results()
@@ -170,10 +164,6 @@
 
 # %% [markdown]
 # ## Agreement check
-#
-# With the cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF
-# Lorentz-factor fix (cryspy issue #49), the refined cryspy pattern now
-# agrees with FullProf.
 
 # %%
 verify.assert_patterns_agree(
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
index c8eaff9be..6cb8b43a3 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
@@ -132,6 +132,7 @@
     "FULLPROF_ALPHA_1 = 0.235422  # FullProf alph1\n",
     "FULLPROF_BETA_0 = 0.038020  # FullProf beta0\n",
     "FULLPROF_BETA_1 = 0.010902  # FullProf beta1\n",
+    "FULLPROF_WDT = 30.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -184,9 +185,7 @@
     "experiment.excluded_regions.create(id='1', start=0, end=5000)\n",
     "experiment.excluded_regions.create(id='2', start=10000, end=100000)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (30.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 30.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen.py
index cc7420ee9..67ce60a46 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.py
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.py
@@ -64,6 +64,7 @@
 FULLPROF_ALPHA_1 = 0.235422  # FullProf alph1
 FULLPROF_BETA_0 = 0.038020  # FullProf beta0
 FULLPROF_BETA_1 = 0.010902  # FullProf beta1
+FULLPROF_WDT = 30.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -104,9 +105,7 @@
 experiment.excluded_regions.create(id='1', start=0, end=5000)
 experiment.excluded_regions.create(id='2', start=10000, end=100000)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (30.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 30.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
@@ -134,7 +133,6 @@
 # ## Fit edi-cryspy to FullProf
 
 # %%
-# experiment.linked_structures['si'].scale = 15.102255770454704
 experiment.linked_structures['si'].scale.free = True
 
 project.analysis.fit()
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb
index 8b2badce5..fab4c6b1b 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_doublet.ipynb
@@ -143,6 +143,7 @@
     "FULLPROF_W = 0.040000  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.049268  # FullProf Y\n",
+    "FULLPROF_WDT = 48.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -190,9 +191,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_doublet.py b/docs/docs/verification/pd-xray-cwl_LiF_doublet.py
index 4c6bebdef..a7cea3584 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_doublet.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_doublet.py
@@ -75,6 +75,7 @@
 FULLPROF_W = 0.040000  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.049268  # FullProf Y
+FULLPROF_WDT = 48.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -110,9 +111,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (48.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 48.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb
index 1f022589c..5e0185059 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single.ipynb
@@ -135,6 +135,7 @@
     "FULLPROF_W = 0.040000  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.049268  # FullProf Y\n",
+    "FULLPROF_WDT = 48.0  # FullProf Wdt\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
     "    FULLPROF_PROJECT_DIR,\n",
@@ -180,9 +181,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single.py b/docs/docs/verification/pd-xray-cwl_LiF_single.py
index 0982fd2c2..bf7634d8f 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single.py
@@ -67,6 +67,7 @@
 FULLPROF_W = 0.040000  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.049268  # FullProf Y
+FULLPROF_WDT = 48.0  # FullProf Wdt
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
     FULLPROF_PROJECT_DIR,
@@ -100,9 +101,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (48.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 48.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb
index bf4a6e264..0f249cfd1 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.ipynb
@@ -135,6 +135,7 @@
     "FULLPROF_W = 0.040000  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.049268  # FullProf Y\n",
+    "FULLPROF_WDT = 48.0  # FullProf Wdt\n",
     "FULLPROF_MU_R = 0.9  # FullProf muR\n",
     "\n",
     "x, calc_fullprof = verify.load_fullprof_calc_profile(\n",
@@ -184,9 +185,7 @@
     "experiment.absorption.type = 'cylinder-hewat'\n",
     "experiment.absorption.mu_r = FULLPROF_MU_R\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py
index 58ae2f8c3..fb3e0d5f0 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_absorption.py
@@ -67,6 +67,7 @@
 FULLPROF_W = 0.040000  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.049268  # FullProf Y
+FULLPROF_WDT = 48.0  # FullProf Wdt
 FULLPROF_MU_R = 0.9  # FullProf muR
 
 x, calc_fullprof = verify.load_fullprof_calc_profile(
@@ -104,9 +105,7 @@
 experiment.absorption.type = 'cylinder-hewat'
 experiment.absorption.mu_r = FULLPROF_MU_R
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (48.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 48.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb
index ea0353dec..e88ce89aa 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb
@@ -135,6 +135,7 @@
     "FULLPROF_W = 0.040000  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.049268  # FullProf Y\n",
+    "FULLPROF_WDT = 48.0  # FullProf Wdt\n",
     "FULLPROF_POLARIZATION_COEFFICIENT = 0.5  # FullProf Rpolarz\n",
     "FULLPROF_CTHM = 0.8  # FullProf Cthm\n",
     "FULLPROF_MONOCHROMATOR_TWOTHETA = 26.5650511771  # acos(sqrt(Cthm)) in degrees\n",
@@ -185,9 +186,7 @@
     "experiment.peak.broad_lorentz_x = FULLPROF_X\n",
     "experiment.peak.broad_lorentz_y = FULLPROF_Y\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py
index ddcb86774..f0aea4208 100644
--- a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py
+++ b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py
@@ -67,6 +67,7 @@
 FULLPROF_W = 0.040000  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.049268  # FullProf Y
+FULLPROF_WDT = 48.0  # FullProf Wdt
 FULLPROF_POLARIZATION_COEFFICIENT = 0.5  # FullProf Rpolarz
 FULLPROF_CTHM = 0.8  # FullProf Cthm
 FULLPROF_MONOCHROMATOR_TWOTHETA = 26.5650511771  # acos(sqrt(Cthm)) in degrees
@@ -105,9 +106,7 @@
 experiment.peak.broad_lorentz_x = FULLPROF_X
 experiment.peak.broad_lorentz_y = FULLPROF_Y
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (48.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 48.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 
diff --git a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb
index e97e61182..84296e3a1 100644
--- a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb
+++ b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.ipynb
@@ -167,6 +167,7 @@
     "FULLPROF_W = 0.035188  # FullProf W\n",
     "FULLPROF_X = 0.0  # FullProf X\n",
     "FULLPROF_Y = 0.058360  # FullProf Y\n",
+    "FULLPROF_WDT = 48.0  # FullProf Wdt\n",
     "FULLPROF_ASY_1 = -0.41356  # FullProf Asy1\n",
     "FULLPROF_ASY_2 = 0.0  # FullProf Asy2\n",
     "FULLPROF_ASY_3 = 1.26777  # FullProf Asy3\n",
@@ -226,9 +227,7 @@
     "experiment.excluded_regions.create(id='1', start=0.0, end=10.0)\n",
     "experiment.excluded_regions.create(id='2', start=154.0, end=180.0)\n",
     "\n",
-    "# Match cryspy's peak-range cutoff to the FullProf Wdt used for\n",
-    "# this reference (48.0 FWHM) so both engines truncate identically.\n",
-    "experiment.peak.cutoff_fwhm = 48.0\n",
+    "experiment.peak.cutoff_fwhm = FULLPROF_WDT\n",
     "\n",
     "project.experiments.add(experiment)"
    ]
diff --git a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py
index bec4e36a0..2aa18fbfb 100644
--- a/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py
+++ b/docs/docs/verification/pd-xray-cwl_PbSO4_round-robin.py
@@ -99,6 +99,7 @@
 FULLPROF_W = 0.035188  # FullProf W
 FULLPROF_X = 0.0  # FullProf X
 FULLPROF_Y = 0.058360  # FullProf Y
+FULLPROF_WDT = 48.0  # FullProf Wdt
 FULLPROF_ASY_1 = -0.41356  # FullProf Asy1
 FULLPROF_ASY_2 = 0.0  # FullProf Asy2
 FULLPROF_ASY_3 = 1.26777  # FullProf Asy3
@@ -146,9 +147,7 @@
 experiment.excluded_regions.create(id='1', start=0.0, end=10.0)
 experiment.excluded_regions.create(id='2', start=154.0, end=180.0)
 
-# Match cryspy's peak-range cutoff to the FullProf Wdt used for
-# this reference (48.0 FWHM) so both engines truncate identically.
-experiment.peak.cutoff_fwhm = 48.0
+experiment.peak.cutoff_fwhm = FULLPROF_WDT
 
 project.experiments.add(experiment)
 

From e32dc76546ced302cf7a11cbf6f12a84ebf1a665 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Mon, 22 Jun 2026 23:55:32 +0200
Subject: [PATCH 34/57] Refactor tutorial notebooks for clarity and consistency

---
 docs/docs/tutorials/refine-ncaf-wish.ipynb |   6 +-
 docs/docs/tutorials/refine-si-sepd.ipynb   | 343 +++++++--------------
 2 files changed, 113 insertions(+), 236 deletions(-)

diff --git a/docs/docs/tutorials/refine-ncaf-wish.ipynb b/docs/docs/tutorials/refine-ncaf-wish.ipynb
index f184b8ab5..483a1e102 100644
--- a/docs/docs/tutorials/refine-ncaf-wish.ipynb
+++ b/docs/docs/tutorials/refine-ncaf-wish.ipynb
@@ -305,7 +305,8 @@
     "expt56.peak.decay_beta_0 = 0.007\n",
     "expt56.peak.decay_beta_1 = 0.01\n",
     "expt56.peak.rise_alpha_0 = -0.0094\n",
-    "expt56.peak.rise_alpha_1 = 0.1"
+    "expt56.peak.rise_alpha_1 = 0.1\n",
+    "expt56.peak.cutoff_fwhm = 20"
    ]
   },
   {
@@ -321,7 +322,8 @@
     "expt47.peak.decay_beta_0 = 0.006\n",
     "expt47.peak.decay_beta_1 = 0.015\n",
     "expt47.peak.rise_alpha_0 = -0.0115\n",
-    "expt47.peak.rise_alpha_1 = 0.1"
+    "expt47.peak.rise_alpha_1 = 0.1\n",
+    "expt47.peak.cutoff_fwhm = 20"
    ]
   },
   {
diff --git a/docs/docs/tutorials/refine-si-sepd.ipynb b/docs/docs/tutorials/refine-si-sepd.ipynb
index d55544bf7..692023a9f 100644
--- a/docs/docs/tutorials/refine-si-sepd.ipynb
+++ b/docs/docs/tutorials/refine-si-sepd.ipynb
@@ -178,7 +178,9 @@
    "outputs": [],
    "source": [
     "expt = ExperimentFactory.from_data_path(\n",
-    "    name='sepd', data_path=data_path, beam_mode='time-of-flight'\n",
+    "    name='sepd',\n",
+    "    data_path=data_path,\n",
+    "    beam_mode='time-of-flight',\n",
     ")"
    ]
   },
@@ -218,19 +220,47 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.peak.show_supported()\n",
-    "expt.peak.broad_gauss_sigma_0 = 3.0\n",
-    "expt.peak.broad_gauss_sigma_1 = 40.0\n",
-    "expt.peak.broad_gauss_sigma_2 = 2.0\n",
+    "expt.peak.show_supported()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "20",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "expt.peak.type = 'jorgensen-von-dreele'"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "21",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "expt.peak.broad_gauss_sigma_0 = 3.0148\n",
+    "expt.peak.broad_gauss_sigma_1 = 33.3451\n",
+    "expt.peak.broad_lorentz_gamma_1 = 2.5489\n",
     "expt.peak.decay_beta_0 = 0.04221\n",
     "expt.peak.decay_beta_1 = 0.00946\n",
-    "expt.peak.rise_alpha_0 = 0.0\n",
     "expt.peak.rise_alpha_1 = 0.5971"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "22",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "expt.peak.cutoff_fwhm = 10"
+   ]
+  },
   {
    "cell_type": "markdown",
-   "id": "20",
+   "id": "23",
    "metadata": {},
    "source": [
     "### Set Background"
@@ -239,18 +269,16 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "21",
+   "id": "24",
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.background.type = 'line-segment'\n",
-    "for x in range(0, 35000, 5000):\n",
-    "    expt.background.create(id=str(x), position=x, intensity=200)"
+    "expt.background.auto_estimate()"
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "22",
+   "id": "25",
    "metadata": {},
    "source": [
     "### Set Linked Structures"
@@ -259,16 +287,16 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "23",
+   "id": "26",
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.linked_structures.create(structure_id='si', scale=10.0)"
+    "expt.linked_structures.create(structure_id='si', scale=600.0)"
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "24",
+   "id": "27",
    "metadata": {},
    "source": [
     "## 📦 Define Project\n",
@@ -282,7 +310,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "25",
+   "id": "28",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -291,7 +319,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "26",
+   "id": "29",
    "metadata": {},
    "source": [
     "### Add Structure"
@@ -300,7 +328,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "27",
+   "id": "30",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -309,7 +337,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "28",
+   "id": "31",
    "metadata": {},
    "source": [
     "### Add Experiment"
@@ -318,7 +346,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "29",
+   "id": "32",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -327,7 +355,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "30",
+   "id": "33",
    "metadata": {},
    "source": [
     "## 🚀 Perform Analysis\n",
@@ -341,7 +369,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "31",
+   "id": "34",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -350,7 +378,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "32",
+   "id": "35",
    "metadata": {},
    "source": [
     "### Display Pattern"
@@ -359,7 +387,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "33",
+   "id": "36",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -369,10 +397,10 @@
   },
   {
    "cell_type": "markdown",
-   "id": "34",
+   "id": "37",
    "metadata": {},
    "source": [
-    "### Perform Fit 1/5\n",
+    "### Perform Fit 1/4\n",
     "\n",
     "Set parameters to be refined."
    ]
@@ -380,7 +408,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "35",
+   "id": "38",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -392,7 +420,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "36",
+   "id": "39",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -401,7 +429,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "37",
+   "id": "40",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -410,7 +438,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "38",
+   "id": "41",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -419,7 +447,17 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "39",
+   "id": "42",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "project.analysis.minimizer.type = 'bumps (lm)'"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "43",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -429,7 +467,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "40",
+   "id": "44",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -438,7 +476,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "41",
+   "id": "45",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -448,7 +486,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "42",
+   "id": "46",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -457,10 +495,10 @@
   },
   {
    "cell_type": "markdown",
-   "id": "43",
+   "id": "47",
    "metadata": {},
    "source": [
-    "### Perform Fit 2/5\n",
+    "### Perform Fit 2/4\n",
     "\n",
     "Set more parameters to be refined."
    ]
@@ -468,7 +506,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "44",
+   "id": "48",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -478,7 +516,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "45",
+   "id": "49",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -487,7 +525,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "46",
+   "id": "50",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -496,7 +534,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "47",
+   "id": "51",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -505,7 +543,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "48",
+   "id": "52",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -515,7 +553,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "49",
+   "id": "53",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -524,7 +562,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "50",
+   "id": "54",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -534,7 +572,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "51",
+   "id": "55",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -543,10 +581,10 @@
   },
   {
    "cell_type": "markdown",
-   "id": "52",
+   "id": "56",
    "metadata": {},
    "source": [
-    "### Perform Fit 3/5\n",
+    "### Perform Fit 3/4\n",
     "\n",
     "Fix background points."
    ]
@@ -554,7 +592,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "53",
+   "id": "57",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -564,7 +602,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "54",
+   "id": "58",
    "metadata": {},
    "source": [
     "Set more parameters to be refined."
@@ -573,18 +611,18 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "55",
+   "id": "59",
    "metadata": {},
    "outputs": [],
    "source": [
     "expt.peak.broad_gauss_sigma_0.free = True\n",
     "expt.peak.broad_gauss_sigma_1.free = True\n",
-    "expt.peak.broad_gauss_sigma_2.free = True"
+    "expt.peak.broad_lorentz_gamma_1.free = True"
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "56",
+   "id": "60",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -593,7 +631,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "57",
+   "id": "61",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -602,7 +640,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "58",
+   "id": "62",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -611,7 +649,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "59",
+   "id": "63",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -621,7 +659,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "60",
+   "id": "64",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -630,7 +668,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "61",
+   "id": "65",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -640,7 +678,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "62",
+   "id": "66",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -649,10 +687,10 @@
   },
   {
    "cell_type": "markdown",
-   "id": "63",
+   "id": "67",
    "metadata": {},
    "source": [
-    "### Perform Fit 4/5\n",
+    "### Perform Fit 4/4\n",
     "\n",
     "Set more parameters to be refined."
    ]
@@ -660,7 +698,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "64",
+   "id": "68",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -673,7 +711,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "65",
+   "id": "69",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -682,7 +720,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "66",
+   "id": "70",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -691,7 +729,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "67",
+   "id": "71",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -700,7 +738,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "68",
+   "id": "72",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -710,7 +748,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "69",
+   "id": "73",
    "metadata": {},
    "source": [
     "#### Display Correlations"
@@ -719,61 +757,19 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "70",
+   "id": "74",
    "metadata": {},
    "outputs": [],
    "source": [
     "project.display.fit.correlations()"
    ]
   },
-  {
-   "cell_type": "markdown",
-   "id": "71",
-   "metadata": {},
-   "source": [
-    "#### Display Pattern"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "72",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "project.display.pattern(expt_name='sepd')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "73",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "74",
-   "metadata": {
-    "lines_to_next_cell": 2
-   },
-   "outputs": [],
-   "source": [
-    "project.display.pattern(expt_name='sepd', x='d_spacing')"
-   ]
-  },
   {
    "cell_type": "markdown",
    "id": "75",
    "metadata": {},
    "source": [
-    "### Perform Fit 5/5\n",
-    "\n",
-    "#### Switch calculator engine"
+    "#### Display Pattern"
    ]
   },
   {
@@ -783,7 +779,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.calculator.show_supported()"
+    "project.display.pattern(expt_name='sepd')"
    ]
   },
   {
@@ -792,127 +788,6 @@
    "id": "77",
    "metadata": {},
    "outputs": [],
-   "source": [
-    "expt.calculator.type = 'crysfml'"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "78",
-   "metadata": {},
-   "source": [
-    "#### Change peak profile type"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "79",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "expt.peak.show_supported()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "80",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "expt.peak.type = 'jorgensen-von-dreele'"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "81",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "expt.peak.broad_gauss_sigma_0 = 3.0148\n",
-    "expt.peak.broad_gauss_sigma_1 = 33.3451\n",
-    "expt.peak.broad_lorentz_gamma_1 = 2.5489\n",
-    "expt.peak.decay_beta_0 = 0.04221\n",
-    "expt.peak.decay_beta_1 = 0.00946\n",
-    "expt.peak.rise_alpha_1 = 0.5971"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "82",
-   "metadata": {},
-   "source": [
-    "#### Add new free parameters"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "83",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "expt.peak.broad_gauss_sigma_0.free = True\n",
-    "expt.peak.broad_gauss_sigma_1.free = True\n",
-    "expt.peak.broad_lorentz_gamma_1.free = True\n",
-    "expt.peak.decay_beta_0.free = True\n",
-    "expt.peak.decay_beta_1.free = True\n",
-    "expt.peak.rise_alpha_1.free = True"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "84",
-   "metadata": {},
-   "source": [
-    "#### Run Fitting"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "85",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "project.analysis.fit()\n",
-    "project.display.fit.results()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "86",
-   "metadata": {},
-   "source": [
-    "#### Display Correlations"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "87",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "project.display.fit.correlations()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "88",
-   "metadata": {},
-   "source": [
-    "#### Display Pattern"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "89",
-   "metadata": {},
-   "outputs": [],
    "source": [
     "project.display.pattern(expt_name='sepd', x_min=23200, x_max=23700)"
    ]
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     "## 💾 Save Project"
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From 0118dbf297d2569d6f96b4ffae48889fa61ca14b Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:25:23 +0200
Subject: [PATCH 35/57] Update cryspy dependency to version 0.12.1

---
 pixi.lock      | 47 ++++++++++++++++++++++++-----------------------
 pixi.toml      |  2 +-
 pyproject.toml |  2 +-
 3 files changed, 26 insertions(+), 25 deletions(-)

diff --git a/pixi.lock b/pixi.lock
index 7a0581fbf..4f3b54426 100644
--- a/pixi.lock
+++ b/pixi.lock
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       - pypi: https://files.pythonhosted.org/packages/9e/43/53afb8ba17218f19b77c7834128566c5bbb100a0ad9ba2e8e89d089d7079/autopep8-2.3.2-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a0/61/5c78b91c3143ed5c14207f463aecfc8f9dbb5092fb2869baf37c273b2705/gitdb-4.0.12-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a1/93/72b1736d68f03fda5fdf0f2180fb6caaae3894f1b854d006ac61ecc727ee/frozenlist-1.8.0-cp314-cp314-macosx_11_0_arm64.whl
+      - pypi: https://files.pythonhosted.org/packages/a1/fb/cc64adce8c8cb964f59e1f4f524f58299f9bbe7f940e4a976316524c9747/cryspy-0.12.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a3/58/35da89ee790598a0700ea49b2a66594140f44dec458c07e8e3d4979137fc/ply-3.11-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a4/39/3a0ae5b0edb66e61bb0e8bc53a503495cba5892297ae21faf6ba0525e681/varname-1.0.0-py3-none-any.whl
@@ -2867,7 +2867,6 @@ environments:
       - conda: https://conda.anaconda.org/conda-forge/win-64/zlib-1.3.2-hfd05255_2.conda
       - conda: https://conda.anaconda.org/conda-forge/win-64/zstd-1.5.7-h534d264_6.conda
       - pypi: .
-      - pypi: git+https://github.com/ikibalin/cryspy.git?branch=hotfix-3-cutoff-performance#50116bc24fe590b47b328e639bf9df27cf9568c0
       - pypi: https://files.pythonhosted.org/packages/04/11/432f32f8097b03e3cd5fe57e88efb685d964e2e5178a48ed61e841f7fdce/pyyaml_env_tag-1.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0b/f9/f15c95d6b200167cb22c5eca5eecfa9d28a8ee3f74095f1cd2345c71f2f9/pydoclint-0.8.4-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/0d/12/bbce9472f489cb5c4c23b0d13e5c59c37c1aab11b7ac637dfe6bbdccebe7/copier-9.15.1-py3-none-any.whl
@@ -2954,6 +2953,7 @@ environments:
       - pypi: https://files.pythonhosted.org/packages/9d/7a/d968e294073affff457b041c2be9868a40c1c71f4a35fcc1e45e5493067b/pytest_cov-7.1.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/9e/43/53afb8ba17218f19b77c7834128566c5bbb100a0ad9ba2e8e89d089d7079/autopep8-2.3.2-py2.py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a0/61/5c78b91c3143ed5c14207f463aecfc8f9dbb5092fb2869baf37c273b2705/gitdb-4.0.12-py3-none-any.whl
+      - pypi: https://files.pythonhosted.org/packages/a1/fb/cc64adce8c8cb964f59e1f4f524f58299f9bbe7f940e4a976316524c9747/cryspy-0.12.1-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl
       - pypi: https://files.pythonhosted.org/packages/a3/36/4e551e8aa55c9188bca9abb5096805edbf7431072b76e2298e34fd3a3008/kiwisolver-1.5.0-cp314-cp314-win_amd64.whl
       - pypi: https://files.pythonhosted.org/packages/a3/58/35da89ee790598a0700ea49b2a66594140f44dec458c07e8e3d4979137fc/ply-3.11-py2.py3-none-any.whl
@@ -8849,7 +8849,7 @@ packages:
   - asteval
   - bumps
   - crysfml>=0.7.0
-  - cryspy>=0.12.0
+  - cryspy>=0.12.1
   - darkdetect
   - dfo-ls
   - diffpy-pdffit2
@@ -8907,19 +8907,6 @@ packages:
   - validate-pyproject[all] ; extra == 'dev'
   - versioningit ; extra == 'dev'
   requires_python: '>=3.12'
-- pypi: git+https://github.com/ikibalin/cryspy.git?branch=hotfix-3-cutoff-performance#50116bc24fe590b47b328e639bf9df27cf9568c0
-  name: cryspy
-  version: 0.12.0+dev4
-  requires_dist:
-  - matplotlib
-  - numpy
-  - pycifstar
-  - scipy
-  - build ; extra == 'dev'
-  - pytest ; extra == 'dev'
-  - pytest-xdist ; extra == 'dev'
-  - versioningit ; extra == 'dev'
-  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/01/5c/87b5fefdd3c4b157c8a16833f2236723136806814584c4589610217252f0/diffpy_pdffit2-1.6.0-cp312-cp312-macosx_11_0_arm64.whl
   name: diffpy-pdffit2
   version: 1.6.0
@@ -11924,6 +11911,20 @@ packages:
   version: 1.8.0
   sha256: 4970ece02dbc8c3a92fcc5228e36a3e933a01a999f7094ff7c23fbd2beeaa67c
   requires_python: '>=3.9'
+- pypi: https://files.pythonhosted.org/packages/a1/fb/cc64adce8c8cb964f59e1f4f524f58299f9bbe7f940e4a976316524c9747/cryspy-0.12.1-py3-none-any.whl
+  name: cryspy
+  version: 0.12.1
+  sha256: 90aed5333128f0fa0d028a5547f08d55f856850cacd631ce2beb3ff357bd7c35
+  requires_dist:
+  - matplotlib
+  - numpy
+  - pycifstar
+  - scipy
+  - build ; extra == 'dev'
+  - pytest ; extra == 'dev'
+  - pytest-xdist ; extra == 'dev'
+  - versioningit ; extra == 'dev'
+  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl
   name: sympy
   version: 1.14.0
diff --git a/pixi.toml b/pixi.toml
index 8d9ae15cb..e5fef67af 100644
--- a/pixi.toml
+++ b/pixi.toml
@@ -57,7 +57,7 @@ lychee = '*'      # Link checker for documentation
 [feature.dev.pypi-dependencies]
 pip = '*'
 #pycrysfml = { version = ">=0.4.0", index = "https://easyscience.github.io/pypi/" }
-cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "hotfix-3-cutoff-performance" }
+#cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "hotfix-3-cutoff-performance" }
 easydiffraction = { path = '.', editable = true, extras = ['dev'] }
 
 # User-like behavior for testing with pip-installed dependencies instead
diff --git a/pyproject.toml b/pyproject.toml
index ebd7e2391..676c6c85d 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -37,7 +37,7 @@ dependencies = [
   'emcee',            # Affine-invariant MCMC sampler
   'dfo-ls',           # Non-linear optimization and curve fitting
   'gemmi',            # Crystallography library
-  'cryspy>=0.12.0',   # Calculations of diffraction patterns
+  'cryspy>=0.12.1',   # Calculations of diffraction patterns
   'crysfml>=0.7.0',   # Calculations of diffraction patterns
   'diffpy.pdffit2',   # Calculations of Pair Distribution Function (PDF)
   'diffpy.utils',     # Utilities for PDF calculations

From 99700a8eb6cdbf9bad8015824daf1f1c8330db69 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:25:45 +0200
Subject: [PATCH 36/57] Add Darwin ARM64 tutorial benchmarks

---
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 30 +++++++++++++++++++
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 30 +++++++++++++++++++
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 30 +++++++++++++++++++
 3 files changed, 90 insertions(+)
 create mode 100644 docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv
 create mode 100644 docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv
 create mode 100644 docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv

diff --git a/docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv
new file mode 100644
index 000000000..8502c3aa5
--- /dev/null
+++ b/docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv
@@ -0,0 +1,30 @@
+tutorial_name,elapsed_seconds,status
+bayesian-dream-lbco-hrpt.py,26.523,ok
+bayesian-dream-resume-lbco-hrpt.py,29.143,ok
+bayesian-emcee-lbco-hrpt.py,24.223,ok
+bayesian-emcee-resume-lbco-hrpt.py,28.131,ok
+bayesian-emcee-tbti-heidi.py,32.140,ok
+calibrate-beer-ess.py,45.023,ok
+fitting-exercise-si-lbco.py,21.398,ok
+joint-si-bragg-pdf.py,207.748,ok
+load-and-fit-lbco-hrpt.py,10.373,ok
+pdf-nacl-xrd.py,10.594,ok
+pdf-ni-npd.py,44.162,ok
+pdf-si-nomad.py,12.227,ok
+refine-cosio-d20-tscan-resumed.py,7.335,ok
+refine-cosio-d20-tscan.py,82.912,ok
+refine-cosio-d20.py,43.763,ok
+refine-hs-hrpt.py,70.891,ok
+refine-lbco-hrpt-from-cif.py,14.279,ok
+refine-lbco-hrpt-from-data.py,15.671,ok
+refine-lbco-hrpt-report.py,32.770,ok
+refine-lbco-si-mcstas.py,13.874,ok
+refine-ncaf-wish.py,108.099,ok
+refine-pbso4-joint.py,81.020,ok
+refine-pbso4-xray.py,78.021,ok
+refine-si-sepd.py,93.872,ok
+refine-taurine-senju.py,15.467,ok
+refine-tbti-heidi.py,20.551,ok
+simulate-lbco-cwl.py,5.501,ok
+simulate-nacl-xray.py,4.880,ok
+simulate-si-tof.py,5.493,ok
diff --git a/docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv
new file mode 100644
index 000000000..0f4b55c7c
--- /dev/null
+++ b/docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv
@@ -0,0 +1,30 @@
+tutorial_name,elapsed_seconds,status
+bayesian-dream-lbco-hrpt.py,28.366,ok
+bayesian-dream-resume-lbco-hrpt.py,30.363,ok
+bayesian-emcee-lbco-hrpt.py,26.455,ok
+bayesian-emcee-resume-lbco-hrpt.py,31.570,ok
+bayesian-emcee-tbti-heidi.py,36.056,ok
+calibrate-beer-ess.py,29.951,ok
+fitting-exercise-si-lbco.py,21.192,ok
+joint-si-bragg-pdf.py,95.955,ok
+load-and-fit-lbco-hrpt.py,9.979,ok
+pdf-nacl-xrd.py,10.791,ok
+pdf-ni-npd.py,43.603,ok
+pdf-si-nomad.py,12.844,ok
+refine-cosio-d20-tscan-resumed.py,7.737,ok
+refine-cosio-d20-tscan.py,79.259,ok
+refine-cosio-d20.py,43.759,ok
+refine-hs-hrpt.py,71.505,ok
+refine-lbco-hrpt-from-cif.py,14.050,ok
+refine-lbco-hrpt-from-data.py,15.682,ok
+refine-lbco-hrpt-report.py,32.581,ok
+refine-lbco-si-mcstas.py,12.823,ok
+refine-ncaf-wish.py,101.445,ok
+refine-pbso4-joint.py,33.210,ok
+refine-pbso4-xray.py,69.100,ok
+refine-si-sepd.py,90.981,ok
+refine-taurine-senju.py,13.126,ok
+refine-tbti-heidi.py,16.801,ok
+simulate-lbco-cwl.py,4.159,ok
+simulate-nacl-xray.py,3.739,ok
+simulate-si-tof.py,4.167,ok
diff --git a/docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv
new file mode 100644
index 000000000..b17113d36
--- /dev/null
+++ b/docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv
@@ -0,0 +1,30 @@
+tutorial_name,elapsed_seconds,status
+bayesian-dream-lbco-hrpt.py,29.406,ok
+bayesian-dream-resume-lbco-hrpt.py,32.396,ok
+bayesian-emcee-lbco-hrpt.py,29.181,ok
+bayesian-emcee-resume-lbco-hrpt.py,32.020,ok
+bayesian-emcee-tbti-heidi.py,37.262,ok
+calibrate-beer-ess.py,32.205,ok
+fitting-exercise-si-lbco.py,21.429,ok
+joint-si-bragg-pdf.py,48.157,ok
+load-and-fit-lbco-hrpt.py,10.222,ok
+pdf-nacl-xrd.py,10.611,ok
+pdf-ni-npd.py,46.305,ok
+pdf-si-nomad.py,13.041,ok
+refine-cosio-d20-tscan-resumed.py,7.954,ok
+refine-cosio-d20-tscan.py,78.470,ok
+refine-cosio-d20.py,36.905,ok
+refine-hs-hrpt.py,78.689,ok
+refine-lbco-hrpt-from-cif.py,14.696,ok
+refine-lbco-hrpt-from-data.py,16.515,ok
+refine-lbco-hrpt-report.py,34.693,ok
+refine-lbco-si-mcstas.py,14.287,ok
+refine-ncaf-wish.py,115.038,ok
+refine-pbso4-joint.py,53.049,ok
+refine-pbso4-xray.py,42.445,ok
+refine-si-sepd.py,67.155,ok
+refine-taurine-senju.py,15.720,ok
+refine-tbti-heidi.py,20.419,ok
+simulate-lbco-cwl.py,5.311,ok
+simulate-nacl-xray.py,4.890,ok
+simulate-si-tof.py,5.301,ok

From 7d363bacac222024f72a54565025ea305c3bac1f Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:26:04 +0200
Subject: [PATCH 37/57] Add directories to package structure docs

---
 docs/dev/adrs/accepted/preferred-orientation-category.md | 3 ---
 docs/dev/package-structure/full.md                       | 3 +++
 docs/dev/package-structure/short.md                      | 3 +++
 3 files changed, 6 insertions(+), 3 deletions(-)

diff --git a/docs/dev/adrs/accepted/preferred-orientation-category.md b/docs/dev/adrs/accepted/preferred-orientation-category.md
index 496594c17..c465b75a9 100644
--- a/docs/dev/adrs/accepted/preferred-orientation-category.md
+++ b/docs/dev/adrs/accepted/preferred-orientation-category.md
@@ -90,7 +90,6 @@ Three independent sources confirm the same simple, widely used model —
    `r`, and the exported `.r` is portable across engines.
 
    Two names are deliberately **excluded**:
-
    - **`.hkl`** stores the direction as a bracketed array `[ 1 0 4 ]`.
      gemmi's loop reader does not reliably round-trip this array syntax,
      so we use the three scalar integer columns `.index_h/_k/_l`
@@ -315,7 +314,6 @@ Alternatives Considered.
 
 - **CrysPy** (`analysis/calculators/cryspy.py`). Two paths, matching how
   every other experiment parameter is handled:
-
   1. **CIF construction** (`_convert_experiment_to_cryspy_cif`): after
      `_cif_phase_section`, emit a `_texture_*` loop for the matching
      `pref_orient` row. **Constant-wavelength only** for now — TOF is
@@ -389,7 +387,6 @@ Alternatives Considered.
   has a March–Dollase routine,
   `CFML_Powder/Pow_Preferred_Orientation.f90`), the mapping differs from
   CrysPy and **must not reuse `_march_r_to_cryspy_g1`**:
-
   - **`march_r` passes through unchanged** — CrysFML uses the _standard_
     March coefficient (`r²cos²α + sin²α/r`, `par(1) = r`). The `1/r`
     inversion is CrysPy-specific; do **not** apply it for CrysFML.
diff --git a/docs/dev/package-structure/full.md b/docs/dev/package-structure/full.md
index 492ef61a5..d486c0cc9 100644
--- a/docs/dev/package-structure/full.md
+++ b/docs/dev/package-structure/full.md
@@ -666,6 +666,8 @@
 │   │   │   │   └── 🏷️ class ProjectMetadata
 │   │   │   └── 📄 factory.py
 │   │   │       └── 🏷️ class ProjectMetadataFactory
+│   │   ├── 📁 publication
+│   │   ├── 📁 rendering
 │   │   ├── 📁 rendering_plot
 │   │   │   ├── 📄 __init__.py
 │   │   │   ├── 📄 default.py
@@ -725,6 +727,7 @@
 │   ├── 📁 templates
 │   │   ├── 📁 html
 │   │   └── 📁 tex
+│   │       └── 📁 styles
 │   ├── 📄 __init__.py
 │   ├── 📄 data_context.py
 │   │   └── 🏷️ class ReportDataContext
diff --git a/docs/dev/package-structure/short.md b/docs/dev/package-structure/short.md
index 13525dcc8..1e9ac8eba 100644
--- a/docs/dev/package-structure/short.md
+++ b/docs/dev/package-structure/short.md
@@ -319,6 +319,8 @@
 │   │   │   ├── 📄 __init__.py
 │   │   │   ├── 📄 default.py
 │   │   │   └── 📄 factory.py
+│   │   ├── 📁 publication
+│   │   ├── 📁 rendering
 │   │   ├── 📁 rendering_plot
 │   │   │   ├── 📄 __init__.py
 │   │   │   ├── 📄 default.py
@@ -357,6 +359,7 @@
 │   ├── 📁 templates
 │   │   ├── 📁 html
 │   │   └── 📁 tex
+│   │       └── 📁 styles
 │   ├── 📄 __init__.py
 │   ├── 📄 data_context.py
 │   ├── 📄 enums.py

From 75303a51ddde675e525d0ae929c3b239f0bdd8e0 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:26:40 +0200
Subject: [PATCH 38/57] Update tutorial parameters for microstructural
 size-strain

---
 docs/docs/tutorials/calibrate-beer-ess.py     |  8 +--
 docs/docs/tutorials/joint-si-bragg-pdf.py     | 64 ++++++++++++-------
 docs/docs/tutorials/pdf-ni-npd.py             |  4 +-
 docs/docs/tutorials/refine-cosio-d20-tscan.py |  1 +
 docs/docs/tutorials/refine-cosio-d20.py       |  3 +
 docs/docs/tutorials/refine-hs-hrpt.py         |  3 +-
 docs/docs/tutorials/refine-pbso4-joint.py     | 27 ++++----
 docs/docs/tutorials/refine-pbso4-xray.py      | 44 ++++++-------
 docs/docs/tutorials/refine-si-sepd.py         | 13 ++--
 9 files changed, 92 insertions(+), 75 deletions(-)

diff --git a/docs/docs/tutorials/calibrate-beer-ess.py b/docs/docs/tutorials/calibrate-beer-ess.py
index 800c86ed0..d5bf653e3 100644
--- a/docs/docs/tutorials/calibrate-beer-ess.py
+++ b/docs/docs/tutorials/calibrate-beer-ess.py
@@ -161,12 +161,12 @@
 # ### Set Linked Structures
 
 # %%
-expt_s2.linked_structures.create(structure_id='ferrite', scale=10)
-expt_s2.linked_structures.create(structure_id='austenite', scale=10)
+expt_s2.linked_structures.create(structure_id='ferrite', scale=285)
+expt_s2.linked_structures.create(structure_id='austenite', scale=68)
 
 # %%
-expt_n2.linked_structures.create(structure_id='ferrite', scale=10)
-expt_n2.linked_structures.create(structure_id='austenite', scale=10)
+expt_n2.linked_structures.create(structure_id='ferrite', scale=285)
+expt_n2.linked_structures.create(structure_id='austenite', scale=68)
 
 # %% [markdown]
 # ### Set Excluded Regions
diff --git a/docs/docs/tutorials/joint-si-bragg-pdf.py b/docs/docs/tutorials/joint-si-bragg-pdf.py
index fbff67859..7e1830528 100644
--- a/docs/docs/tutorials/joint-si-bragg-pdf.py
+++ b/docs/docs/tutorials/joint-si-bragg-pdf.py
@@ -52,7 +52,7 @@
     fract_x=0,
     fract_y=0,
     fract_z=0,
-    adp_iso=0.2,
+    adp_iso=0.5223,
 )
 
 # %% [markdown]
@@ -81,7 +81,7 @@
 
 # %%
 bragg_expt.instrument.setup_twotheta_bank = 144.845
-bragg_expt.instrument.calib_d_to_tof_offset = -9.2
+bragg_expt.instrument.calib_d_to_tof_offset = -8.4
 bragg_expt.instrument.calib_d_to_tof_linear = 7476.91
 bragg_expt.instrument.calib_d_to_tof_quadratic = -1.54
 
@@ -89,28 +89,45 @@
 # #### Set Peak Profile
 
 # %%
-bragg_expt.peak.type = 'jorgensen'
-bragg_expt.peak.broad_gauss_sigma_0 = 5.0
-bragg_expt.peak.broad_gauss_sigma_1 = 45.0
-bragg_expt.peak.broad_gauss_sigma_2 = 1.0
-bragg_expt.peak.decay_beta_0 = 0.04221
-bragg_expt.peak.decay_beta_1 = 0.00946
-bragg_expt.peak.rise_alpha_0 = 0.0
+bragg_expt.peak.type = 'jorgensen-von-dreele'
+bragg_expt.peak.broad_gauss_sigma_0 = 5.61
+bragg_expt.peak.broad_gauss_sigma_1 = 33.19
+bragg_expt.peak.broad_lorentz_gamma_1 = 2.21
+bragg_expt.peak.decay_beta_0 = 0.0406
+bragg_expt.peak.decay_beta_1 = 0.0124
 bragg_expt.peak.rise_alpha_1 = 0.5971
+bragg_expt.peak.cutoff_fwhm = 8.2
 
 # %% [markdown]
 # #### Set Background
 
 # %%
-bragg_expt.background.type = 'line-segment'
-for x in range(0, 35000, 5000):
-    bragg_expt.background.create(id=str(x), position=x, intensity=200)
+for idx, (x, y) in enumerate(
+    [
+        (2000.0, 203.79),
+        (9035.0, 103.74),
+        (9335.0, 125.12),
+        (11915.0, 119.81),
+        (12315.0, 127.52),
+        (12695.0, 123.16),
+        (13745.0, 121.72),
+        (14410.0, 140.39),
+        (14875.0, 135.11),
+        (15660.0, 129.95),
+        (23075.0, 143.23),
+        (23515.0, 175.48),
+        (28100.0, 166.48),
+        (29995.0, 203.98),
+    ],
+    start=1,
+):
+    bragg_expt.background.create(id=str(idx), position=x, intensity=y)
 
 # %% [markdown]
 # #### Set Linked Structures
 
 # %%
-bragg_expt.linked_structures.create(structure_id='si', scale=13.0)
+bragg_expt.linked_structures.create(structure_id='si', scale=634.3132)
 
 # %% [markdown]
 # ### Experiment 2: PDF (NOMAD, TOF)
@@ -136,17 +153,17 @@
 
 # %%
 pdf_expt.peak.damp_q = 0.02
-pdf_expt.peak.broad_q = 0.02
+pdf_expt.peak.broad_q = 0.03
 pdf_expt.peak.cutoff_q = 35.0
-pdf_expt.peak.sharp_delta_1 = 0.001
-pdf_expt.peak.sharp_delta_2 = 4.0
+pdf_expt.peak.sharp_delta_1 = 0.4
+pdf_expt.peak.sharp_delta_2 = 3.0
 pdf_expt.peak.damp_particle_diameter = 0
 
 # %% [markdown]
 # #### Set Linked Structures
 
 # %%
-pdf_expt.linked_structures.create(structure_id='si', scale=1.0)
+pdf_expt.linked_structures.create(structure_id='si', scale=1.6)
 
 # %% [markdown]
 # ## 📦 Define Project
@@ -182,8 +199,8 @@
 
 # %%
 project.analysis.fitting_mode.type = 'joint'
-project.analysis.joint_fit.create(experiment_id='sepd', weight=0.7)
-project.analysis.joint_fit.create(experiment_id='nomad', weight=0.3)
+project.analysis.joint_fit.create(experiment_id='sepd', weight=0.75)
+project.analysis.joint_fit.create(experiment_id='nomad', weight=0.25)
 
 # %% [markdown]
 # ### Display Structure
@@ -208,7 +225,6 @@
 
 # %%
 structure.cell.length_a.free = True
-structure.atom_sites['Si'].adp_iso.free = True
 
 # %% [markdown]
 # Bragg experiment parameters.
@@ -216,11 +232,8 @@
 # %%
 bragg_expt.linked_structures['si'].scale.free = True
 bragg_expt.instrument.calib_d_to_tof_offset.free = True
-bragg_expt.peak.broad_gauss_sigma_0.free = True
 bragg_expt.peak.broad_gauss_sigma_1.free = True
-bragg_expt.peak.broad_gauss_sigma_2.free = True
-for point in bragg_expt.background:
-    point.intensity.free = True
+bragg_expt.peak.broad_lorentz_gamma_1.free = True
 
 # %% [markdown]
 # PDF experiment parameters.
@@ -241,6 +254,9 @@
 # %% [markdown]
 # ### Run Fitting
 
+# %%
+project.analysis.minimizer.type = 'bumps (lm)'
+
 # %%
 project.analysis.fit()
 project.display.fit.results()
diff --git a/docs/docs/tutorials/pdf-ni-npd.py b/docs/docs/tutorials/pdf-ni-npd.py
index e688f84df..9e3b900d8 100644
--- a/docs/docs/tutorials/pdf-ni-npd.py
+++ b/docs/docs/tutorials/pdf-ni-npd.py
@@ -67,10 +67,10 @@
 # %%
 project.experiments['pdf'].linked_structures.create(structure_id='ni', scale=1.0)
 project.experiments['pdf'].peak.damp_q = 0
-project.experiments['pdf'].peak.broad_q = 0.03
+project.experiments['pdf'].peak.broad_q = 0.02
 project.experiments['pdf'].peak.cutoff_q = 27.0
 project.experiments['pdf'].peak.sharp_delta_1 = 0.0
-project.experiments['pdf'].peak.sharp_delta_2 = 2.0
+project.experiments['pdf'].peak.sharp_delta_2 = 2.8
 project.experiments['pdf'].peak.damp_particle_diameter = 0
 
 # %% [markdown]
diff --git a/docs/docs/tutorials/refine-cosio-d20-tscan.py b/docs/docs/tutorials/refine-cosio-d20-tscan.py
index 0bd414cd4..7aad643de 100644
--- a/docs/docs/tutorials/refine-cosio-d20-tscan.py
+++ b/docs/docs/tutorials/refine-cosio-d20-tscan.py
@@ -166,6 +166,7 @@
 expt.peak.broad_gauss_v = -0.53
 expt.peak.broad_gauss_w = 0.38
 expt.peak.broad_lorentz_y = 0.02
+expt.peak.cutoff_fwhm = 8
 
 # %% [markdown]
 # ### Set Excluded Regions
diff --git a/docs/docs/tutorials/refine-cosio-d20.py b/docs/docs/tutorials/refine-cosio-d20.py
index 53c2eeb2c..c90ac0f98 100644
--- a/docs/docs/tutorials/refine-cosio-d20.py
+++ b/docs/docs/tutorials/refine-cosio-d20.py
@@ -134,6 +134,9 @@
 expt.peak.broad_gauss_v = -0.5
 expt.peak.broad_gauss_w = 0.4
 
+# %%
+expt.peak.cutoff_fwhm = 8
+
 # %% [markdown]
 # ### Set Background
 
diff --git a/docs/docs/tutorials/refine-hs-hrpt.py b/docs/docs/tutorials/refine-hs-hrpt.py
index e86e24604..b46bd2e19 100644
--- a/docs/docs/tutorials/refine-hs-hrpt.py
+++ b/docs/docs/tutorials/refine-hs-hrpt.py
@@ -37,7 +37,7 @@
 
 
 # %%
-structure.cell.length_a = 6.9
+structure.cell.length_a = 6.85
 structure.cell.length_c = 14.1
 
 # %% [markdown]
@@ -118,7 +118,6 @@
 expt.peak.broad_gauss_u = 0.1
 expt.peak.broad_gauss_v = -0.2
 expt.peak.broad_gauss_w = 0.2
-expt.peak.broad_lorentz_x = 0.0
 expt.peak.broad_lorentz_y = 0
 
 # %% [markdown]
diff --git a/docs/docs/tutorials/refine-pbso4-joint.py b/docs/docs/tutorials/refine-pbso4-joint.py
index a66fccf96..842441168 100644
--- a/docs/docs/tutorials/refine-pbso4-joint.py
+++ b/docs/docs/tutorials/refine-pbso4-joint.py
@@ -143,6 +143,8 @@
 expt1.peak.asym_beba_a1 = 0.1976
 expt1.peak.asym_beba_b1 = -0.0575
 
+expt1.peak.cutoff_fwhm = 6
+
 # %% [markdown]
 # #### Set Background
 
@@ -212,15 +214,16 @@
 expt2.peak.type = 'pseudo-voigt + berar-baldinozzi asymmetry'
 
 # %%
-expt2.peak.broad_gauss_u = 0.0187
-expt2.peak.broad_gauss_v = -0.0175
-expt2.peak.broad_gauss_w = 0.0075
-expt2.peak.broad_lorentz_x = 0
-expt2.peak.broad_lorentz_y = 0.0655
+expt2.peak.broad_gauss_u = 0.0197
+expt2.peak.broad_gauss_v = -0.0185
+expt2.peak.broad_gauss_w = 0.0079
+expt2.peak.broad_lorentz_y = 0.0645
 
-expt2.peak.asym_beba_a0 = -0.2176
+expt2.peak.asym_beba_a0 = -0.2188
 expt2.peak.asym_beba_b0 = -0.0301
 
+expt2.peak.cutoff_fwhm = 6
+
 # %% [markdown]
 # #### Set Excluded Regions
 
@@ -242,12 +245,12 @@
 
 # %%
 for id, x, y in [
-    ('1', 0, 143.9591),
-    ('2', 1, 67.1718),
-    ('3', 2, 13.7879),
-    ('4', 3, -1.2264),
-    ('5', 4, 4.4514),
-    ('6', 5, -17.7450),
+    ('1', 0, 153.17),
+    ('2', 1, 62.93),
+    ('3', 2, 9.86),
+    ('4', 3, 10.81),
+    ('5', 4, -6.61),
+    ('6', 5, -7.12),
 ]:
     expt2.background.create(id=id, order=x, coef=y)
 
diff --git a/docs/docs/tutorials/refine-pbso4-xray.py b/docs/docs/tutorials/refine-pbso4-xray.py
index e5174ec74..49e79309c 100644
--- a/docs/docs/tutorials/refine-pbso4-xray.py
+++ b/docs/docs/tutorials/refine-pbso4-xray.py
@@ -41,9 +41,9 @@
 # ### Set Unit Cell
 
 # %%
-struct.cell.length_a = 8.47
-struct.cell.length_b = 5.39
-struct.cell.length_c = 6.95
+struct.cell.length_a = 8.48
+struct.cell.length_b = 5.40
+struct.cell.length_c = 6.96
 
 # %% [markdown]
 # ### Set Atom Sites
@@ -130,7 +130,7 @@
 expt.instrument.setup_polarization_coefficient = 0.58
 expt.instrument.setup_monochromator_twotheta = 28
 
-expt.instrument.calib_twotheta_offset = -0.0292
+expt.instrument.calib_twotheta_offset = -0.02
 
 # %% [markdown]
 # #### Set Peak Profile
@@ -139,14 +139,15 @@
 expt.peak.type = 'pseudo-voigt + berar-baldinozzi asymmetry'
 
 # %%
-expt.peak.broad_gauss_u = 0.0187
-expt.peak.broad_gauss_v = -0.0175
-expt.peak.broad_gauss_w = 0.0075
-expt.peak.broad_lorentz_x = 0
-expt.peak.broad_lorentz_y = 0.0655
+expt.peak.broad_gauss_u = 0.03
+expt.peak.broad_gauss_v = -0.04
+expt.peak.broad_gauss_w = 0.01
+expt.peak.broad_lorentz_y = 0.06
 
-expt.peak.asym_beba_a0 = -0.2176
-expt.peak.asym_beba_b0 = -0.0301
+expt.peak.asym_beba_a0 = -0.23
+expt.peak.asym_beba_b0 = -0.03
+
+expt.peak.cutoff_fwhm = 6
 
 # %% [markdown]
 # #### Set Excluded Regions
@@ -169,12 +170,12 @@
 
 # %%
 for id, x, y in [
-    ('1', 0, 143.9591),
-    ('2', 1, 67.1718),
-    ('3', 2, 13.7879),
-    ('4', 3, -1.2264),
-    ('5', 4, 4.4514),
-    ('6', 5, -17.7450),
+    ('1', 0, 149.0),
+    ('2', 1, 67.0),
+    ('3', 2, 9.0),
+    ('4', 3, 10.0),
+    ('5', 4, -5.0),
+    ('6', 5, -9.0),
 ]:
     expt.background.create(id=id, order=x, coef=y)
 
@@ -212,11 +213,6 @@
 #
 # This section outlines the analysis process, including how to configure
 # calculation and fitting engines.
-#
-# ### Set Minimizer
-
-# %%
-project.analysis.minimizer.type = 'bumps (lm)'
 
 # %% [markdown]
 # ### Set Free Parameters
@@ -228,10 +224,6 @@
 struct.cell.length_b.free = True
 struct.cell.length_c.free = True
 
-# for atom_id in ('Pb', 'S', 'O1', 'O2', 'O3'):
-#     atom = struct.atom_sites[atom_id]
-#     atom.adp_iso.free = True
-
 # %% [markdown]
 # Set experiment parameters to be optimized.
 
diff --git a/docs/docs/tutorials/refine-si-sepd.py b/docs/docs/tutorials/refine-si-sepd.py
index 2fa715ca4..afd072b0e 100644
--- a/docs/docs/tutorials/refine-si-sepd.py
+++ b/docs/docs/tutorials/refine-si-sepd.py
@@ -79,7 +79,7 @@
 
 # %%
 expt.instrument.setup_twotheta_bank = 144.845
-expt.instrument.calib_d_to_tof_offset = 0.0
+expt.instrument.calib_d_to_tof_offset = -10.0
 expt.instrument.calib_d_to_tof_linear = 7476.91
 expt.instrument.calib_d_to_tof_quadratic = -1.54
 
@@ -95,13 +95,17 @@
 # %%
 expt.peak.broad_gauss_sigma_0 = 3.0148
 expt.peak.broad_gauss_sigma_1 = 33.3451
+expt.peak.broad_gauss_sigma_2 = 0.0
+expt.peak.broad_lorentz_gamma_0 = 0.0
 expt.peak.broad_lorentz_gamma_1 = 2.5489
-expt.peak.decay_beta_0 = 0.04221
-expt.peak.decay_beta_1 = 0.00946
+expt.peak.broad_lorentz_gamma_2 = 0.0
+expt.peak.rise_alpha_0 = 0.0
 expt.peak.rise_alpha_1 = 0.5971
+expt.peak.decay_beta_0 = 0.0408
+expt.peak.decay_beta_1 = 0.0123
 
 # %%
-expt.peak.cutoff_fwhm = 10
+expt.peak.cutoff_fwhm = 8.2
 
 # %% [markdown]
 # ### Set Background
@@ -272,7 +276,6 @@
 
 expt.peak.decay_beta_0.free = True
 expt.peak.decay_beta_1.free = True
-expt.peak.rise_alpha_1.free = True
 
 # %% [markdown]
 # Show free parameters after selection.

From ce4e01ce3989fc1719dec75fe0b614ece8d5e936 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:32:58 +0200
Subject: [PATCH 39/57] Remove outdated fix references from tutorial index

---
 docs/docs/verification/index.md | 9 +++------
 1 file changed, 3 insertions(+), 6 deletions(-)

diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md
index 25ad2f699..e9623182a 100644
--- a/docs/docs/verification/index.md
+++ b/docs/docs/verification/index.md
@@ -27,8 +27,7 @@ term); these are marked below and inside the notebook.
   **isotope-specific neutron scattering length** (¹¹B).
 - [pd-neut-cwl LaB6 sample displacement](pd-neut-cwl_LaB6_sycos-sysin.ipynb)
   – **sample displacement and transparency correction** (FullProf
-  "SyCos, SySin"); agrees with FullProf since cryspy 0.12.0 implements
-  `offset_SyCos`/`offset_SySin`.
+  "SyCos, SySin").
 - [pd-neut-cwl LaB6 FCJ asymmetry](pd-neut-cwl_LaB6_fcj-asymmetry.ipynb)
   – **Finger-Cox-Jephcoat asymmetry** (FullProf "Npr=7"). _Known
   difference: the cryspy CW profile has no FCJ term._
@@ -78,13 +77,11 @@ term); these are marked below and inside the notebook.
   "Npr=9", Gaussian limit).
 - [pd-neut-tof Si Jorgensen-Von Dreele](pd-neut-tof_Si_jorgensen-von-dreele.ipynb)
   – **Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)**
-  profile with Lorentzian terms (FullProf "Npr=9"). Agrees with FullProf
-  after the cryspy single-FWHM and TOF Lorentz-factor fixes (issue #49).
+  profile with Lorentzian terms (FullProf "Npr=9").
 - [pd-neut-tof Si Jorgensen-Von Dreele + size/strain](pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)
   – **isotropic microstructural size/strain broadening** on the
   Jorgensen-Von Dreele profile (`size_g`/`strain_g`,
-  `size_l`/`strain_l`). Agrees with FullProf after the cryspy TOF
-  size/strain wiring and Jorgensen-Von Dreele fix (issue #49).
+  `size_l`/`strain_l`).
 
 ## Powder, X-Ray, Constant Wavelength
 

From fa4a60ad9ea6cbb5f821cd0c127a39b8369aca58 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:49:31 +0200
Subject: [PATCH 40/57] Fix cryspy flag for rhombohedral structures

---
 src/easydiffraction/analysis/calculators/cryspy.py | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py
index f1f07b3aa..763e6c96c 100644
--- a/src/easydiffraction/analysis/calculators/cryspy.py
+++ b/src/easydiffraction/analysis/calculators/cryspy.py
@@ -181,7 +181,10 @@ def calculate_structure_factors(
         # TODO: This is temporary solution to mark all structures as
         #  nuclear-only. Once magnetic structure is implemented, we
         #  would need to auto-detect it.
-        cryspy_dict[f'crystal_{structure.name}']['flag_only_nuclear'] = True
+        # TODO: = True fails for hs-hrpt example with:
+        #  structure.space_group.name_h_m = 'R -3 m'
+        #  structure.space_group.coord_system_code = 'h'
+        cryspy_dict[f'crystal_{structure.name}']['flag_only_nuclear'] = False
 
         # Calculate the pattern using Cryspy
         # TODO: Redirect stderr to suppress Cryspy warnings.
@@ -286,7 +289,10 @@ def _calculate_powder_pattern_from_dict(
         # TODO: This is temporary solution to mark all structures as
         #  nuclear-only. Once magnetic structure is implemented, we
         #  would need to auto-detect it.
-        cryspy_dict[f'crystal_{structure.name}']['flag_only_nuclear'] = True
+        # TODO: = True fails for hs-hrpt example with:
+        #  structure.space_group.name_h_m = 'R -3 m'
+        #  structure.space_group.coord_system_code = 'h'
+        cryspy_dict[f'crystal_{structure.name}']['flag_only_nuclear'] = False
 
         doublet_dict = None
         if self._cw_doublet_is_active(experiment):

From aaaf25780f0b104f9a478427260246d6e9820aa0 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:50:15 +0200
Subject: [PATCH 41/57] Update notebooks

---
 docs/docs/tutorials/calibrate-beer-ess.ipynb  |   8 +-
 docs/docs/tutorials/joint-si-bragg-pdf.ipynb  |  85 ++++++----
 docs/docs/tutorials/pdf-ni-npd.ipynb          |   4 +-
 .../tutorials/refine-cosio-d20-tscan.ipynb    |   3 +-
 docs/docs/tutorials/refine-cosio-d20.ipynb    |  78 +++++----
 docs/docs/tutorials/refine-hs-hrpt.ipynb      | 153 ++++++++++--------
 docs/docs/tutorials/refine-hs-hrpt.py         |   7 +
 docs/docs/tutorials/refine-ncaf-wish.ipynb    |   4 +-
 docs/docs/tutorials/refine-pbso4-joint.ipynb  |  31 ++--
 docs/docs/tutorials/refine-pbso4-xray.ipynb   |  83 ++++------
 docs/docs/tutorials/refine-si-sepd.ipynb      |  17 +-
 ..._Si_jorgensen-von-dreele-size-strain.ipynb |   9 +-
 .../pd-neut-tof_Si_jorgensen-von-dreele.ipynb |  15 +-
 .../pd-neut-tof_Si_jorgensen.ipynb            |   1 -
 14 files changed, 271 insertions(+), 227 deletions(-)

diff --git a/docs/docs/tutorials/calibrate-beer-ess.ipynb b/docs/docs/tutorials/calibrate-beer-ess.ipynb
index 2ff35fccf..34f97b65a 100644
--- a/docs/docs/tutorials/calibrate-beer-ess.ipynb
+++ b/docs/docs/tutorials/calibrate-beer-ess.ipynb
@@ -357,8 +357,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt_s2.linked_structures.create(structure_id='ferrite', scale=10)\n",
-    "expt_s2.linked_structures.create(structure_id='austenite', scale=10)"
+    "expt_s2.linked_structures.create(structure_id='ferrite', scale=285)\n",
+    "expt_s2.linked_structures.create(structure_id='austenite', scale=68)"
    ]
   },
   {
@@ -368,8 +368,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt_n2.linked_structures.create(structure_id='ferrite', scale=10)\n",
-    "expt_n2.linked_structures.create(structure_id='austenite', scale=10)"
+    "expt_n2.linked_structures.create(structure_id='ferrite', scale=285)\n",
+    "expt_n2.linked_structures.create(structure_id='austenite', scale=68)"
    ]
   },
   {
diff --git a/docs/docs/tutorials/joint-si-bragg-pdf.ipynb b/docs/docs/tutorials/joint-si-bragg-pdf.ipynb
index e81fbeaae..aac5d8c73 100644
--- a/docs/docs/tutorials/joint-si-bragg-pdf.ipynb
+++ b/docs/docs/tutorials/joint-si-bragg-pdf.ipynb
@@ -137,7 +137,7 @@
     "    fract_x=0,\n",
     "    fract_y=0,\n",
     "    fract_z=0,\n",
-    "    adp_iso=0.2,\n",
+    "    adp_iso=0.5223,\n",
     ")"
    ]
   },
@@ -202,7 +202,7 @@
    "outputs": [],
    "source": [
     "bragg_expt.instrument.setup_twotheta_bank = 144.845\n",
-    "bragg_expt.instrument.calib_d_to_tof_offset = -9.2\n",
+    "bragg_expt.instrument.calib_d_to_tof_offset = -8.4\n",
     "bragg_expt.instrument.calib_d_to_tof_linear = 7476.91\n",
     "bragg_expt.instrument.calib_d_to_tof_quadratic = -1.54"
    ]
@@ -222,14 +222,14 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "bragg_expt.peak.type = 'jorgensen'\n",
-    "bragg_expt.peak.broad_gauss_sigma_0 = 5.0\n",
-    "bragg_expt.peak.broad_gauss_sigma_1 = 45.0\n",
-    "bragg_expt.peak.broad_gauss_sigma_2 = 1.0\n",
-    "bragg_expt.peak.decay_beta_0 = 0.04221\n",
-    "bragg_expt.peak.decay_beta_1 = 0.00946\n",
-    "bragg_expt.peak.rise_alpha_0 = 0.0\n",
-    "bragg_expt.peak.rise_alpha_1 = 0.5971"
+    "bragg_expt.peak.type = 'jorgensen-von-dreele'\n",
+    "bragg_expt.peak.broad_gauss_sigma_0 = 5.61\n",
+    "bragg_expt.peak.broad_gauss_sigma_1 = 33.19\n",
+    "bragg_expt.peak.broad_lorentz_gamma_1 = 2.21\n",
+    "bragg_expt.peak.decay_beta_0 = 0.0406\n",
+    "bragg_expt.peak.decay_beta_1 = 0.0124\n",
+    "bragg_expt.peak.rise_alpha_1 = 0.5971\n",
+    "bragg_expt.peak.cutoff_fwhm = 8.2"
    ]
   },
   {
@@ -247,9 +247,26 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "bragg_expt.background.type = 'line-segment'\n",
-    "for x in range(0, 35000, 5000):\n",
-    "    bragg_expt.background.create(id=str(x), position=x, intensity=200)"
+    "for idx, (x, y) in enumerate(\n",
+    "    [\n",
+    "        (2000.0, 203.79),\n",
+    "        (9035.0, 103.74),\n",
+    "        (9335.0, 125.12),\n",
+    "        (11915.0, 119.81),\n",
+    "        (12315.0, 127.52),\n",
+    "        (12695.0, 123.16),\n",
+    "        (13745.0, 121.72),\n",
+    "        (14410.0, 140.39),\n",
+    "        (14875.0, 135.11),\n",
+    "        (15660.0, 129.95),\n",
+    "        (23075.0, 143.23),\n",
+    "        (23515.0, 175.48),\n",
+    "        (28100.0, 166.48),\n",
+    "        (29995.0, 203.98),\n",
+    "    ],\n",
+    "    start=1,\n",
+    "):\n",
+    "    bragg_expt.background.create(id=str(idx), position=x, intensity=y)"
    ]
   },
   {
@@ -267,7 +284,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "bragg_expt.linked_structures.create(structure_id='si', scale=13.0)"
+    "bragg_expt.linked_structures.create(structure_id='si', scale=634.3132)"
    ]
   },
   {
@@ -329,10 +346,10 @@
    "outputs": [],
    "source": [
     "pdf_expt.peak.damp_q = 0.02\n",
-    "pdf_expt.peak.broad_q = 0.02\n",
+    "pdf_expt.peak.broad_q = 0.03\n",
     "pdf_expt.peak.cutoff_q = 35.0\n",
-    "pdf_expt.peak.sharp_delta_1 = 0.001\n",
-    "pdf_expt.peak.sharp_delta_2 = 4.0\n",
+    "pdf_expt.peak.sharp_delta_1 = 0.4\n",
+    "pdf_expt.peak.sharp_delta_2 = 3.0\n",
     "pdf_expt.peak.damp_particle_diameter = 0"
    ]
   },
@@ -351,7 +368,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "pdf_expt.linked_structures.create(structure_id='si', scale=1.0)"
+    "pdf_expt.linked_structures.create(structure_id='si', scale=1.6)"
    ]
   },
   {
@@ -435,8 +452,8 @@
    "outputs": [],
    "source": [
     "project.analysis.fitting_mode.type = 'joint'\n",
-    "project.analysis.joint_fit.create(experiment_id='sepd', weight=0.7)\n",
-    "project.analysis.joint_fit.create(experiment_id='nomad', weight=0.3)"
+    "project.analysis.joint_fit.create(experiment_id='sepd', weight=0.75)\n",
+    "project.analysis.joint_fit.create(experiment_id='nomad', weight=0.25)"
    ]
   },
   {
@@ -503,8 +520,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "structure.cell.length_a.free = True\n",
-    "structure.atom_sites['Si'].adp_iso.free = True"
+    "structure.cell.length_a.free = True"
    ]
   },
   {
@@ -524,11 +540,8 @@
    "source": [
     "bragg_expt.linked_structures['si'].scale.free = True\n",
     "bragg_expt.instrument.calib_d_to_tof_offset.free = True\n",
-    "bragg_expt.peak.broad_gauss_sigma_0.free = True\n",
     "bragg_expt.peak.broad_gauss_sigma_1.free = True\n",
-    "bragg_expt.peak.broad_gauss_sigma_2.free = True\n",
-    "for point in bragg_expt.background:\n",
-    "    point.intensity.free = True"
+    "bragg_expt.peak.broad_lorentz_gamma_1.free = True"
    ]
   },
   {
@@ -585,6 +598,16 @@
    "id": "54",
    "metadata": {},
    "outputs": [],
+   "source": [
+    "project.analysis.minimizer.type = 'bumps (lm)'"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "55",
+   "metadata": {},
+   "outputs": [],
    "source": [
     "project.analysis.fit()\n",
     "project.display.fit.results()\n",
@@ -593,7 +616,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "55",
+   "id": "56",
    "metadata": {},
    "source": [
     "### Display Pattern (After Fit)"
@@ -602,7 +625,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "56",
+   "id": "57",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -612,7 +635,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "57",
+   "id": "58",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -621,7 +644,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "58",
+   "id": "59",
    "metadata": {},
    "source": [
     "## 💾 Save Project"
@@ -630,7 +653,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "59",
+   "id": "60",
    "metadata": {},
    "outputs": [],
    "source": [
diff --git a/docs/docs/tutorials/pdf-ni-npd.ipynb b/docs/docs/tutorials/pdf-ni-npd.ipynb
index 26223ac39..65c1392bd 100644
--- a/docs/docs/tutorials/pdf-ni-npd.ipynb
+++ b/docs/docs/tutorials/pdf-ni-npd.ipynb
@@ -178,10 +178,10 @@
    "source": [
     "project.experiments['pdf'].linked_structures.create(structure_id='ni', scale=1.0)\n",
     "project.experiments['pdf'].peak.damp_q = 0\n",
-    "project.experiments['pdf'].peak.broad_q = 0.03\n",
+    "project.experiments['pdf'].peak.broad_q = 0.02\n",
     "project.experiments['pdf'].peak.cutoff_q = 27.0\n",
     "project.experiments['pdf'].peak.sharp_delta_1 = 0.0\n",
-    "project.experiments['pdf'].peak.sharp_delta_2 = 2.0\n",
+    "project.experiments['pdf'].peak.sharp_delta_2 = 2.8\n",
     "project.experiments['pdf'].peak.damp_particle_diameter = 0"
    ]
   },
diff --git a/docs/docs/tutorials/refine-cosio-d20-tscan.ipynb b/docs/docs/tutorials/refine-cosio-d20-tscan.ipynb
index f96cc57d8..5a40faa65 100644
--- a/docs/docs/tutorials/refine-cosio-d20-tscan.ipynb
+++ b/docs/docs/tutorials/refine-cosio-d20-tscan.ipynb
@@ -346,7 +346,8 @@
     "expt.peak.broad_gauss_u = 0.24\n",
     "expt.peak.broad_gauss_v = -0.53\n",
     "expt.peak.broad_gauss_w = 0.38\n",
-    "expt.peak.broad_lorentz_y = 0.02"
+    "expt.peak.broad_lorentz_y = 0.02\n",
+    "expt.peak.cutoff_fwhm = 8"
    ]
   },
   {
diff --git a/docs/docs/tutorials/refine-cosio-d20.ipynb b/docs/docs/tutorials/refine-cosio-d20.ipynb
index 4e1ed6d4f..5643b6e3f 100644
--- a/docs/docs/tutorials/refine-cosio-d20.ipynb
+++ b/docs/docs/tutorials/refine-cosio-d20.ipynb
@@ -283,9 +283,19 @@
    ]
   },
   {
-   "cell_type": "markdown",
+   "cell_type": "code",
+   "execution_count": null,
    "id": "22",
    "metadata": {},
+   "outputs": [],
+   "source": [
+    "expt.peak.cutoff_fwhm = 8"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "23",
+   "metadata": {},
    "source": [
     "### Set Background"
    ]
@@ -293,7 +303,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "23",
+   "id": "24",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -303,7 +313,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "24",
+   "id": "25",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -325,7 +335,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "25",
+   "id": "26",
    "metadata": {},
    "source": [
     "### Set Linked Structures"
@@ -334,7 +344,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "26",
+   "id": "27",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -343,7 +353,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "27",
+   "id": "28",
    "metadata": {},
    "source": [
     "## 📦 Define Project\n",
@@ -357,7 +367,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "28",
+   "id": "29",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -367,7 +377,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "29",
+   "id": "30",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -376,7 +386,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "30",
+   "id": "31",
    "metadata": {},
    "source": [
     "### Add Structure"
@@ -385,7 +395,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "31",
+   "id": "32",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -394,7 +404,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "32",
+   "id": "33",
    "metadata": {},
    "source": [
     "### Add Experiment"
@@ -403,7 +413,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "33",
+   "id": "34",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -412,7 +422,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "34",
+   "id": "35",
    "metadata": {},
    "source": [
     "## 🚀 Perform Analysis\n",
@@ -426,7 +436,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "35",
+   "id": "36",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -435,7 +445,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "36",
+   "id": "37",
    "metadata": {},
    "source": [
     "### Display Pattern"
@@ -444,7 +454,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "37",
+   "id": "38",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -454,7 +464,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "38",
+   "id": "39",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -463,7 +473,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "39",
+   "id": "40",
    "metadata": {},
    "source": [
     "### Set Free Parameters"
@@ -472,7 +482,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "40",
+   "id": "41",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -495,7 +505,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "41",
+   "id": "42",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -516,7 +526,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "42",
+   "id": "43",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -525,7 +535,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "43",
+   "id": "44",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -534,7 +544,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "44",
+   "id": "45",
    "metadata": {},
    "source": [
     "### Set Constraints\n",
@@ -545,7 +555,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "45",
+   "id": "46",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -561,7 +571,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "46",
+   "id": "47",
    "metadata": {},
    "source": [
     "Set constraints."
@@ -570,7 +580,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "47",
+   "id": "48",
    "metadata": {
     "lines_to_next_cell": 2
    },
@@ -581,7 +591,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "48",
+   "id": "49",
    "metadata": {},
    "source": [
     "### Run Fitting"
@@ -590,7 +600,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "49",
+   "id": "50",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -600,7 +610,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "50",
+   "id": "51",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -610,7 +620,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "51",
+   "id": "52",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -619,7 +629,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "52",
+   "id": "53",
    "metadata": {},
    "source": [
     "### Display Pattern"
@@ -628,7 +638,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "53",
+   "id": "54",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -638,7 +648,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "54",
+   "id": "55",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -647,7 +657,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "55",
+   "id": "56",
    "metadata": {},
    "source": [
     "## 📊 Report\n",
diff --git a/docs/docs/tutorials/refine-hs-hrpt.ipynb b/docs/docs/tutorials/refine-hs-hrpt.ipynb
index 37ac6b03a..23f5a98b0 100644
--- a/docs/docs/tutorials/refine-hs-hrpt.ipynb
+++ b/docs/docs/tutorials/refine-hs-hrpt.ipynb
@@ -111,7 +111,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "structure.cell.length_a = 6.9\n",
+    "structure.cell.length_a = 6.85\n",
     "structure.cell.length_c = 14.1"
    ]
   },
@@ -247,18 +247,45 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.peak.show_supported()\n",
-    "expt.peak.type = 'pseudo-voigt + berar-baldinozzi asymmetry'\n",
+    "expt.peak.show_supported()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "20",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "expt.peak.type = 'pseudo-voigt + berar-baldinozzi asymmetry'"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "21",
+   "metadata": {},
+   "outputs": [],
+   "source": [
     "expt.peak.broad_gauss_u = 0.1\n",
     "expt.peak.broad_gauss_v = -0.2\n",
     "expt.peak.broad_gauss_w = 0.2\n",
-    "expt.peak.broad_lorentz_x = 0.0\n",
     "expt.peak.broad_lorentz_y = 0"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "22",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "expt.peak.cutoff_fwhm = 8"
+   ]
+  },
   {
    "cell_type": "markdown",
-   "id": "20",
+   "id": "23",
    "metadata": {},
    "source": [
     "### Set Background"
@@ -267,7 +294,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "21",
+   "id": "24",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -276,7 +303,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "22",
+   "id": "25",
    "metadata": {},
    "source": [
     "### Set Linked Structures"
@@ -285,7 +312,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "23",
+   "id": "26",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -294,7 +321,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "24",
+   "id": "27",
    "metadata": {},
    "source": [
     "## 📦 Define Project\n",
@@ -308,7 +335,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "25",
+   "id": "28",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -317,7 +344,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "26",
+   "id": "29",
    "metadata": {},
    "source": [
     "### Add Structure"
@@ -326,7 +353,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "27",
+   "id": "30",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -335,7 +362,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "28",
+   "id": "31",
    "metadata": {},
    "source": [
     "### Add Experiment"
@@ -344,7 +371,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "29",
+   "id": "32",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -353,7 +380,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "30",
+   "id": "33",
    "metadata": {},
    "source": [
     "## 🚀 Perform Analysis\n",
@@ -368,7 +395,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "31",
+   "id": "34",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -377,7 +404,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "32",
+   "id": "35",
    "metadata": {},
    "source": [
     "### Display Pattern"
@@ -386,7 +413,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "33",
+   "id": "36",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -396,7 +423,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "34",
+   "id": "37",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -405,7 +432,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "35",
+   "id": "38",
    "metadata": {},
    "source": [
     "### Perform Fit 1/4\n",
@@ -416,7 +443,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "36",
+   "id": "39",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -429,7 +456,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "37",
+   "id": "40",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -438,7 +465,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "38",
+   "id": "41",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -447,7 +474,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "39",
+   "id": "42",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -456,7 +483,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "40",
+   "id": "43",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -466,7 +493,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "41",
+   "id": "44",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -475,7 +502,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "42",
+   "id": "45",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -484,7 +511,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "43",
+   "id": "46",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -494,7 +521,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "44",
+   "id": "47",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -503,7 +530,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "45",
+   "id": "48",
    "metadata": {},
    "source": [
     "### Perform Fit 2/4\n",
@@ -514,7 +541,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "46",
+   "id": "49",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -529,7 +556,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "47",
+   "id": "50",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -538,7 +565,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "48",
+   "id": "51",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -547,7 +574,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "49",
+   "id": "52",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -556,7 +583,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "50",
+   "id": "53",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -566,7 +593,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "51",
+   "id": "54",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -575,7 +602,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "52",
+   "id": "55",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -584,7 +611,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "53",
+   "id": "56",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -594,7 +621,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "54",
+   "id": "57",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -603,7 +630,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "55",
+   "id": "58",
    "metadata": {},
    "source": [
     "### Perform Fit 3/4\n",
@@ -614,7 +641,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "56",
+   "id": "59",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -627,7 +654,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "57",
+   "id": "60",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -636,7 +663,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "58",
+   "id": "61",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -645,7 +672,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "59",
+   "id": "62",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -654,7 +681,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "60",
+   "id": "63",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -664,7 +691,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "61",
+   "id": "64",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -673,7 +700,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "62",
+   "id": "65",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -682,7 +709,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "63",
+   "id": "66",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -692,7 +719,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "64",
+   "id": "67",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -701,7 +728,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "65",
+   "id": "68",
    "metadata": {},
    "source": [
     "### Perform Fit 4/4\n",
@@ -712,7 +739,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "66",
+   "id": "69",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -730,7 +757,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "67",
+   "id": "70",
    "metadata": {},
    "source": [
     "Show free parameters after selection."
@@ -739,7 +766,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "68",
+   "id": "71",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -748,7 +775,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "69",
+   "id": "72",
    "metadata": {},
    "source": [
     "#### Run Fitting"
@@ -757,7 +784,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "70",
+   "id": "73",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -767,7 +794,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "71",
+   "id": "74",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -777,7 +804,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "72",
+   "id": "75",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -786,7 +813,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "73",
+   "id": "76",
    "metadata": {},
    "source": [
     "#### Display Pattern"
@@ -795,7 +822,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "74",
+   "id": "77",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -805,7 +832,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "75",
+   "id": "78",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -814,7 +841,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "76",
+   "id": "79",
    "metadata": {},
    "source": [
     "## 📊 Report\n",
@@ -825,7 +852,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "77",
+   "id": "80",
    "metadata": {},
    "source": [
     "## 💾 Save Project"
@@ -834,7 +861,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "78",
+   "id": "81",
    "metadata": {},
    "outputs": [],
    "source": [
diff --git a/docs/docs/tutorials/refine-hs-hrpt.py b/docs/docs/tutorials/refine-hs-hrpt.py
index b46bd2e19..7c52569fb 100644
--- a/docs/docs/tutorials/refine-hs-hrpt.py
+++ b/docs/docs/tutorials/refine-hs-hrpt.py
@@ -114,12 +114,19 @@
 
 # %%
 expt.peak.show_supported()
+
+# %%
 expt.peak.type = 'pseudo-voigt + berar-baldinozzi asymmetry'
+
+# %%
 expt.peak.broad_gauss_u = 0.1
 expt.peak.broad_gauss_v = -0.2
 expt.peak.broad_gauss_w = 0.2
 expt.peak.broad_lorentz_y = 0
 
+# %%
+expt.peak.cutoff_fwhm = 8
+
 # %% [markdown]
 # ### Set Background
 
diff --git a/docs/docs/tutorials/refine-ncaf-wish.ipynb b/docs/docs/tutorials/refine-ncaf-wish.ipynb
index 483a1e102..8afeac2bb 100644
--- a/docs/docs/tutorials/refine-ncaf-wish.ipynb
+++ b/docs/docs/tutorials/refine-ncaf-wish.ipynb
@@ -437,7 +437,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt56.linked_structures.create(structure_id='ncaf', scale=1.0)"
+    "expt56.linked_structures.create(structure_id='ncaf', scale=78.0)"
    ]
   },
   {
@@ -447,7 +447,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt47.linked_structures.create(structure_id='ncaf', scale=2.0)"
+    "expt47.linked_structures.create(structure_id='ncaf', scale=37.0)"
    ]
   },
   {
diff --git a/docs/docs/tutorials/refine-pbso4-joint.ipynb b/docs/docs/tutorials/refine-pbso4-joint.ipynb
index 870873f18..afe3c08ef 100644
--- a/docs/docs/tutorials/refine-pbso4-joint.ipynb
+++ b/docs/docs/tutorials/refine-pbso4-joint.ipynb
@@ -281,7 +281,9 @@
     "expt1.peak.asym_beba_a0 = -0.4327\n",
     "expt1.peak.asym_beba_b0 = -0.0182\n",
     "expt1.peak.asym_beba_a1 = 0.1976\n",
-    "expt1.peak.asym_beba_b1 = -0.0575"
+    "expt1.peak.asym_beba_b1 = -0.0575\n",
+    "\n",
+    "expt1.peak.cutoff_fwhm = 6"
    ]
   },
   {
@@ -448,14 +450,15 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt2.peak.broad_gauss_u = 0.0187\n",
-    "expt2.peak.broad_gauss_v = -0.0175\n",
-    "expt2.peak.broad_gauss_w = 0.0075\n",
-    "expt2.peak.broad_lorentz_x = 0\n",
-    "expt2.peak.broad_lorentz_y = 0.0655\n",
+    "expt2.peak.broad_gauss_u = 0.0197\n",
+    "expt2.peak.broad_gauss_v = -0.0185\n",
+    "expt2.peak.broad_gauss_w = 0.0079\n",
+    "expt2.peak.broad_lorentz_y = 0.0645\n",
+    "\n",
+    "expt2.peak.asym_beba_a0 = -0.2188\n",
+    "expt2.peak.asym_beba_b0 = -0.0301\n",
     "\n",
-    "expt2.peak.asym_beba_a0 = -0.2176\n",
-    "expt2.peak.asym_beba_b0 = -0.0301"
+    "expt2.peak.cutoff_fwhm = 6"
    ]
   },
   {
@@ -519,12 +522,12 @@
    "outputs": [],
    "source": [
     "for id, x, y in [\n",
-    "    ('1', 0, 143.9591),\n",
-    "    ('2', 1, 67.1718),\n",
-    "    ('3', 2, 13.7879),\n",
-    "    ('4', 3, -1.2264),\n",
-    "    ('5', 4, 4.4514),\n",
-    "    ('6', 5, -17.7450),\n",
+    "    ('1', 0, 153.17),\n",
+    "    ('2', 1, 62.93),\n",
+    "    ('3', 2, 9.86),\n",
+    "    ('4', 3, 10.81),\n",
+    "    ('5', 4, -6.61),\n",
+    "    ('6', 5, -7.12),\n",
     "]:\n",
     "    expt2.background.create(id=id, order=x, coef=y)"
    ]
diff --git a/docs/docs/tutorials/refine-pbso4-xray.ipynb b/docs/docs/tutorials/refine-pbso4-xray.ipynb
index 67f26c544..a3fb6cd8f 100644
--- a/docs/docs/tutorials/refine-pbso4-xray.ipynb
+++ b/docs/docs/tutorials/refine-pbso4-xray.ipynb
@@ -114,9 +114,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "struct.cell.length_a = 8.47\n",
-    "struct.cell.length_b = 5.39\n",
-    "struct.cell.length_c = 6.95"
+    "struct.cell.length_a = 8.48\n",
+    "struct.cell.length_b = 5.40\n",
+    "struct.cell.length_c = 6.96"
    ]
   },
   {
@@ -252,7 +252,7 @@
     "expt.instrument.setup_polarization_coefficient = 0.58\n",
     "expt.instrument.setup_monochromator_twotheta = 28\n",
     "\n",
-    "expt.instrument.calib_twotheta_offset = -0.0292"
+    "expt.instrument.calib_twotheta_offset = -0.02"
    ]
   },
   {
@@ -280,14 +280,15 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.peak.broad_gauss_u = 0.0187\n",
-    "expt.peak.broad_gauss_v = -0.0175\n",
-    "expt.peak.broad_gauss_w = 0.0075\n",
-    "expt.peak.broad_lorentz_x = 0\n",
-    "expt.peak.broad_lorentz_y = 0.0655\n",
+    "expt.peak.broad_gauss_u = 0.03\n",
+    "expt.peak.broad_gauss_v = -0.04\n",
+    "expt.peak.broad_gauss_w = 0.01\n",
+    "expt.peak.broad_lorentz_y = 0.06\n",
     "\n",
-    "expt.peak.asym_beba_a0 = -0.2176\n",
-    "expt.peak.asym_beba_b0 = -0.0301"
+    "expt.peak.asym_beba_a0 = -0.23\n",
+    "expt.peak.asym_beba_b0 = -0.03\n",
+    "\n",
+    "expt.peak.cutoff_fwhm = 6"
    ]
   },
   {
@@ -351,12 +352,12 @@
    "outputs": [],
    "source": [
     "for id, x, y in [\n",
-    "    ('1', 0, 143.9591),\n",
-    "    ('2', 1, 67.1718),\n",
-    "    ('3', 2, 13.7879),\n",
-    "    ('4', 3, -1.2264),\n",
-    "    ('5', 4, 4.4514),\n",
-    "    ('6', 5, -17.7450),\n",
+    "    ('1', 0, 149.0),\n",
+    "    ('2', 1, 67.0),\n",
+    "    ('3', 2, 9.0),\n",
+    "    ('4', 3, 10.0),\n",
+    "    ('5', 4, -5.0),\n",
+    "    ('6', 5, -9.0),\n",
     "]:\n",
     "    expt.background.create(id=id, order=x, coef=y)"
    ]
@@ -446,24 +447,12 @@
     "## 🚀 Perform Analysis\n",
     "\n",
     "This section outlines the analysis process, including how to configure\n",
-    "calculation and fitting engines.\n",
-    "\n",
-    "### Set Minimizer"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "37",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "project.analysis.minimizer.type = 'bumps (lm)'"
+    "calculation and fitting engines."
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "38",
+   "id": "37",
    "metadata": {},
    "source": [
     "### Set Free Parameters\n",
@@ -474,22 +463,18 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "39",
+   "id": "38",
    "metadata": {},
    "outputs": [],
    "source": [
     "struct.cell.length_a.free = True\n",
     "struct.cell.length_b.free = True\n",
-    "struct.cell.length_c.free = True\n",
-    "\n",
-    "# for atom_id in ('Pb', 'S', 'O1', 'O2', 'O3'):\n",
-    "#     atom = struct.atom_sites[atom_id]\n",
-    "#     atom.adp_iso.free = True"
+    "struct.cell.length_c.free = True"
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "40",
+   "id": "39",
    "metadata": {},
    "source": [
     "Set experiment parameters to be optimized."
@@ -498,7 +483,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "41",
+   "id": "40",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -520,7 +505,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "42",
+   "id": "41",
    "metadata": {},
    "source": [
     "### Run Fitting"
@@ -529,7 +514,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "43",
+   "id": "42",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -539,7 +524,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "44",
+   "id": "43",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -548,7 +533,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "45",
+   "id": "44",
    "metadata": {},
    "source": [
     "#### Display Correlations"
@@ -557,7 +542,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "46",
+   "id": "45",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -566,7 +551,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "47",
+   "id": "46",
    "metadata": {},
    "source": [
     "### Display Pattern"
@@ -575,7 +560,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "48",
+   "id": "47",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -585,7 +570,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "49",
+   "id": "48",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -594,7 +579,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "50",
+   "id": "49",
    "metadata": {},
    "source": [
     "## 💾 Save Project"
@@ -603,7 +588,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "51",
+   "id": "50",
    "metadata": {},
    "outputs": [],
    "source": [
diff --git a/docs/docs/tutorials/refine-si-sepd.ipynb b/docs/docs/tutorials/refine-si-sepd.ipynb
index 692023a9f..30d687913 100644
--- a/docs/docs/tutorials/refine-si-sepd.ipynb
+++ b/docs/docs/tutorials/refine-si-sepd.ipynb
@@ -200,7 +200,7 @@
    "outputs": [],
    "source": [
     "expt.instrument.setup_twotheta_bank = 144.845\n",
-    "expt.instrument.calib_d_to_tof_offset = 0.0\n",
+    "expt.instrument.calib_d_to_tof_offset = -10.0\n",
     "expt.instrument.calib_d_to_tof_linear = 7476.91\n",
     "expt.instrument.calib_d_to_tof_quadratic = -1.54"
    ]
@@ -242,10 +242,14 @@
    "source": [
     "expt.peak.broad_gauss_sigma_0 = 3.0148\n",
     "expt.peak.broad_gauss_sigma_1 = 33.3451\n",
+    "expt.peak.broad_gauss_sigma_2 = 0.0\n",
+    "expt.peak.broad_lorentz_gamma_0 = 0.0\n",
     "expt.peak.broad_lorentz_gamma_1 = 2.5489\n",
-    "expt.peak.decay_beta_0 = 0.04221\n",
-    "expt.peak.decay_beta_1 = 0.00946\n",
-    "expt.peak.rise_alpha_1 = 0.5971"
+    "expt.peak.broad_lorentz_gamma_2 = 0.0\n",
+    "expt.peak.rise_alpha_0 = 0.0\n",
+    "expt.peak.rise_alpha_1 = 0.5971\n",
+    "expt.peak.decay_beta_0 = 0.0408\n",
+    "expt.peak.decay_beta_1 = 0.0123"
    ]
   },
   {
@@ -255,7 +259,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "expt.peak.cutoff_fwhm = 10"
+    "expt.peak.cutoff_fwhm = 8.2"
    ]
   },
   {
@@ -705,8 +709,7 @@
     "structure.atom_sites['Si'].adp_iso.free = True\n",
     "\n",
     "expt.peak.decay_beta_0.free = True\n",
-    "expt.peak.decay_beta_1.free = True\n",
-    "expt.peak.rise_alpha_1.free = True"
+    "expt.peak.decay_beta_1.free = True"
    ]
   },
   {
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
index 8179b24c4..75d800689 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
@@ -30,13 +30,8 @@
     "the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n",
     "time-of-flight powder pattern.\n",
     "\n",
-    "**Refinement:** only the overall scale. With the cryspy TOF size/strain\n",
-    "wiring and the Jorgensen-Von Dreele pseudo-Voigt fix (cryspy issue\n",
-    "#49), the refined pattern agrees with FullProf.\n",
-    "\n",
-    "cryspy's size/strain are raw additive coefficients\n",
-    "(`size_g`→σ₂, `strain_g`→σ₁, `size_l`→γ₂, `strain_l`→γ₁), so the\n",
-    "FullProf reference here folds them into Sigma-2/Sigma-1/Gamma-2/Gamma-1."
+    "**Refinement:** the overall scale only; all other parameters are\n",
+    "taken from the FullProf reference."
    ]
   },
   {
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
index 096726bf5..a826c14b1 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
@@ -29,10 +29,8 @@
     "Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n",
     "time-of-flight powder pattern.\n",
     "\n",
-    "**Refinement:** the overall scale only; the Lorentzian γ₁ is held at\n",
-    "its FullProf value. With the cryspy Jorgensen-Von Dreele single-FWHM\n",
-    "fix and the TOF Lorentz-factor fix (cryspy issue #49), the refined\n",
-    "pattern agrees with FullProf."
+    "**Refinement:** the overall scale only; all other parameters are\n",
+    "taken from the FullProf reference."
    ]
   },
   {
@@ -245,10 +243,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "# experiment.linked_structures['si'].scale = 16.558439186694915\n",
-    "# experiment.peak.broad_lorentz_gamma_1 = 9.998261092381231\n",
     "experiment.linked_structures['si'].scale.free = True\n",
-    "# experiment.peak.broad_lorentz_gamma_1.free = True\n",
     "\n",
     "project.analysis.fit()\n",
     "project.display.fit.results()\n",
@@ -291,11 +286,7 @@
    "id": "17",
    "metadata": {},
    "source": [
-    "## Agreement check\n",
-    "\n",
-    "With the cryspy Jorgensen-Von Dreele single-FWHM fix and the TOF\n",
-    "Lorentz-factor fix (cryspy issue #49), the refined cryspy pattern now\n",
-    "agrees with FullProf."
+    "## Agreement check"
    ]
   },
   {
diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
index 6cb8b43a3..3677dc8f1 100644
--- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
+++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb
@@ -237,7 +237,6 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "# experiment.linked_structures['si'].scale = 15.102255770454704\n",
     "experiment.linked_structures['si'].scale.free = True\n",
     "\n",
     "project.analysis.fit()\n",

From 3aa899d1da7eecdecc0ba3062e35b729f730e88e Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:52:22 +0200
Subject: [PATCH 42/57] Document cryspy filter bug

---
 ...nly-reflection-filter-drops-valid-peaks.md | 65 +++++++++++++++++++
 1 file changed, 65 insertions(+)
 create mode 100644 docs/dev/issues/open/highest_nuclear-only-reflection-filter-drops-valid-peaks.md

diff --git a/docs/dev/issues/open/highest_nuclear-only-reflection-filter-drops-valid-peaks.md b/docs/dev/issues/open/highest_nuclear-only-reflection-filter-drops-valid-peaks.md
new file mode 100644
index 000000000..89eeca1db
--- /dev/null
+++ b/docs/dev/issues/open/highest_nuclear-only-reflection-filter-drops-valid-peaks.md
@@ -0,0 +1,65 @@
+# 180. Nuclear-Only Reflection Filter Drops Valid Peaks (Breaks HS HRPT)
+
+**Priority:** `[priority] highest`
+
+**Type:** Correctness / External backend
+
+The powder calculator unconditionally sets `flag_only_nuclear = True` on
+every crystal before calling cryspy
+([`src/easydiffraction/analysis/calculators/cryspy.py`](../../../../src/easydiffraction/analysis/calculators/cryspy.py),
+in `_calculate_powder_pattern_from_dict`). In cryspy 0.12.1 this flag
+activates the reflection-extinction filter added in cryspy
+[PR #48](https://github.com/ikibalin/cryspy/pull/48)
+(`calc_extinction_rule_by_symmetry_elements` in
+`A_functions_base/structure_factor.py`). That filter is over-aggressive:
+it marks a reflection extinct if it is invariant under _any single_
+symmetry operation carrying a non-integer phase
+(`extinct |= invariant & non_integer_phase`), instead of summing the
+phase contributions over _all_ invariant operations and checking whether
+they actually cancel. For symmetric space groups (e.g. `R -3 m`,
+hexagonal setting) it removes reflections that have a **non-zero**
+nuclear structure factor — real Bragg peaks disappear from the
+calculated pattern. cryspy PR #48 itself notes this over-filtering for
+screw-axis groups and claims a grouped-sum fix, but the shipped 0.12.1
+still uses the broken per-operation `OR`.
+
+**Example of broken behaviour** — the HS/HRPT tutorial
+([`docs/docs/tutorials/refine-hs-hrpt`](../../../docs/tutorials/refine-hs-hrpt.py),
+herbertsmithite ZnCu₃(OD)₆Cl₂, space group `R -3 m`). The calculated
+pattern is missing peaks the data clearly shows (e.g. around 2θ ≈
+98.3°). The four-stage refinement then compensates with over-broad
+peaks, a wrong scale, and an unphysical **negative** Zn ADP, stalling at
+a poor fit. Disabling the cryspy filter restores the peaks and the fit:
+
+| Four-stage fit                          | Reduced χ² | Zn `adp_iso` |
+| --------------------------------------- | ---------- | ------------ |
+| As shipped (`flag_only_nuclear = True`) | **18.98**  | **−1.43**    |
+| Filter disabled (`= False`)             | **1.93**   | **+0.16**    |
+
+(Reproduced with the tutorial's own inputs; neutralising
+`calc_extinction_rule_by_symmetry_elements` to return all-`False` is
+enough to recover χ² ≈ 1.9 with all-positive ADPs.) The 0.18.0 release
+rendered this tutorial correctly because its cryspy predated PR #48.
+
+**Fix:** stop force-enabling the filter in the powder path — set
+`flag_only_nuclear = False` in `_calculate_powder_pattern_from_dict`,
+matching the sibling `calculate_structure_factors`, which already sets
+it `False` with the in-code comment _"= True fails for hs-hrpt example
+with R -3 m"_. The flag only controls reflection-list filtering (not
+magnetic computation), and genuine lattice-centering absences are still
+removed by the separate `calc_pr3` check, so disabling it is safe and
+only adds back zero-cost reflections. Also report the over-filtering
+upstream to cryspy, since the root bug is in their PR #48; re-enable the
+flag only once a cryspy release filters correctly.
+
+**Visible on:** the HS/HRPT tutorial page (`refine-hs-hrpt`); affects
+any powder refinement whose space group triggers the cryspy over-filter.
+
+**Depends on:** an upstream cryspy fix for a correct
+(non-over-filtering) `flag_only_nuclear` implementation, if the
+pre-filter is ever to be re-enabled.
+
+**Recommended-priority note:** silent correctness failure — refinements
+of symmetric space groups drop real peaks and converge to wrong
+parameters (negative ADPs) with no error. Known one-line mitigation.
+**Tier 1 (do first).**

From 88361761457887935d8c60fd192adf8d9cfdc77e Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 11:56:57 +0200
Subject: [PATCH 43/57] List issue 180 in open-issue index

---
 docs/dev/issues/index.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/docs/dev/issues/index.md b/docs/dev/issues/index.md
index e8bca0101..a74981f68 100644
--- a/docs/dev/issues/index.md
+++ b/docs/dev/issues/index.md
@@ -23,6 +23,7 @@ individual issue files** — not here.
 | 167 | [Add CrysFML `WDT` Parameter to Peak Shapes](open/highest_add-crysfml-wdt-parameter-to-peak-shapes.md)                                                                         | `[priority] highest` | Performance / Engine feature                                |
 | 168 | [Decide X-ray Anomalous Scattering Table Source](open/highest_decide-x-ray-anomalous-scattering-table-source.md)                                                               | `[priority] highest` | Correctness / External backend / Verification               |
 | 170 | [Document CrysFML X-ray Polarization as EasyDiffraction-Custom](open/highest_document-crysfml-x-ray-polarization-is-easydiffraction-custom.md)                                 | `[priority] highest` | Correctness / External backend / Verification               |
+| 180 | [Nuclear-Only Reflection Filter Drops Valid Peaks (Breaks HS HRPT)](open/highest_nuclear-only-reflection-filter-drops-valid-peaks.md)                                          | `[priority] highest` | Correctness / External backend                              |
 | 8   | [Add Explicit `create()` Signatures on Collections](open/high_add-explicit-create-signatures-on-collections.md)                                                                | `[priority] high`    | API safety                                                  |
 | 61  | [Clarify Logger Default Reaction Mode](open/high_clarify-logger-default-reaction-mode.md)                                                                                      | `[priority] high`    | Design                                                      |
 | 66  | [Decide Error-Handling Strategy: `log.error` vs `raise`](open/high_decide-error-handling-strategy-log-error-vs-raise.md)                                                       | `[priority] high`    | Design                                                      |

From aff7ab16087f7a3b9b0562a9c01701cbc12fd914 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 12:10:42 +0200
Subject: [PATCH 44/57] Update tutorial baseline for new notebook results

---
 tests/tutorials/baseline.json | 137 ++++++++++++++++++++--------------
 1 file changed, 82 insertions(+), 55 deletions(-)

diff --git a/tests/tutorials/baseline.json b/tests/tutorials/baseline.json
index ac73322d4..0a4313f62 100644
--- a/tests/tutorials/baseline.json
+++ b/tests/tutorials/baseline.json
@@ -1,47 +1,47 @@
 {
-  "bayesian-dream-resume-lbco-hrpt": {
+  "bayesian-dream-lbco-hrpt": {
     "result_kind": "bayesian",
     "rtol": 0.1,
     "reduced_chi_square": 1.289863,
     "parameters": {
-      "lbco.cell.length_a": 3.891321,
-      "hrpt.linked_structure.lbco.scale": 9.132805
+      "lbco.cell.length_a": 3.891316,
+      "hrpt.linked_structure.lbco.scale": 9.134207
     }
   },
-  "bayesian-dream-lbco-hrpt": {
+  "bayesian-dream-resume-lbco-hrpt": {
     "result_kind": "bayesian",
     "rtol": 0.1,
     "reduced_chi_square": 1.289863,
     "parameters": {
-      "lbco.cell.length_a": 3.891319,
-      "hrpt.linked_structure.lbco.scale": 9.126921
+      "lbco.cell.length_a": 3.891321,
+      "hrpt.linked_structure.lbco.scale": 9.132805
     }
   },
   "bayesian-emcee-lbco-hrpt": {
     "result_kind": "bayesian",
     "rtol": 0.1,
-    "reduced_chi_square": 1.289863,
+    "reduced_chi_square": 1.289903,
     "parameters": {
-      "lbco.cell.length_a": 3.891316,
-      "hrpt.linked_structure.lbco.scale": 9.130046
+      "lbco.cell.length_a": 3.891318,
+      "hrpt.linked_structure.lbco.scale": 9.131852
     }
   },
   "bayesian-emcee-resume-lbco-hrpt": {
     "result_kind": "bayesian",
     "rtol": 0.1,
-    "reduced_chi_square": 1.289889,
+    "reduced_chi_square": 1.28986,
     "parameters": {
       "lbco.cell.length_a": 3.891321,
-      "hrpt.linked_structure.lbco.scale": 9.128088
+      "hrpt.linked_structure.lbco.scale": 9.132858
     }
   },
   "bayesian-emcee-tbti-heidi": {
     "result_kind": "bayesian",
     "rtol": 0.1,
-    "reduced_chi_square": 12.716655,
+    "reduced_chi_square": 12.715064,
     "parameters": {
-      "tbti.atom_site.Tb.adp_iso": 0.532284,
-      "heidi.linked_structure.scale": 2.923592
+      "tbti.atom_site.Tb.adp_iso": 0.532164,
+      "heidi.linked_structure.scale": 2.922753
     }
   },
   "calibrate-beer-ess": {
@@ -51,20 +51,20 @@
     "r_factor_all": 0.049714,
     "wr_factor_all": 0.068833,
     "parameters": {
-      "expt_s2.linked_structure.ferrite.scale": 50.33,
-      "expt_s2.linked_structure.austenite.scale": 12.005
+      "expt_s2.linked_structure.ferrite.scale": 284.72,
+      "expt_s2.linked_structure.austenite.scale": 67.91
     }
   },
   "fitting-exercise-si-lbco-main": {
     "result_kind": "deterministic",
     "rtol": 0.02,
     "reduced_chi_square": 1.537656,
-    "r_factor_all": 0.046203,
+    "r_factor_all": 0.046201,
     "wr_factor_all": 0.05534,
     "parameters": {
       "lbco.cell.length_a": 3.89125,
-      "sim_lbco.linked_structure.lbco.scale": 4.855,
-      "sim_lbco.linked_structure.si.scale": 0.0373
+      "sim_lbco.linked_structure.lbco.scale": 31.33,
+      "sim_lbco.linked_structure.si.scale": 0.2408
     }
   },
   "fitting-exercise-si-lbco-reference": {
@@ -74,31 +74,31 @@
     "r_factor_all": 0.068706,
     "wr_factor_all": 0.091774,
     "parameters": {
-      "sim_si.linked_structure.si.scale": 1.454,
+      "sim_si.linked_structure.si.scale": 11.051,
       "sim_si.peak.rise_alpha_0": -0.00662
     }
   },
   "joint-si-bragg-pdf": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 51.874938,
-    "r_factor_all": 0.104889,
-    "wr_factor_all": 0.082877,
+    "reduced_chi_square": 53.004381,
+    "r_factor_all": 0.086405,
+    "wr_factor_all": 0.09185,
     "parameters": {
-      "si.cell.length_a": 5.430637,
-      "sepd.linked_structure.si.scale": 16.05,
-      "nomad.linked_structure.si.scale": 1.6162
+      "si.cell.length_a": 5.43061,
+      "sepd.linked_structure.si.scale": 634.2,
+      "nomad.linked_structure.si.scale": 1.5668
     }
   },
   "load-and-fit-lbco-hrpt": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 1.265064,
-    "r_factor_all": 0.055846,
-    "wr_factor_all": 0.0714,
+    "reduced_chi_square": 1.259864,
+    "r_factor_all": 0.055712,
+    "wr_factor_all": 0.071253,
     "parameters": {
-      "lbco.cell.length_a": 3.890786,
-      "hrpt.linked_structure.lbco.scale": 9.128
+      "lbco.cell.length_a": 3.890805,
+      "hrpt.linked_structure.lbco.scale": 9.136
     }
   },
   "pdf-nacl-xrd": {
@@ -115,12 +115,12 @@
   "pdf-ni-npd": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 207.102333,
-    "r_factor_all": 0.098321,
+    "reduced_chi_square": 207.102335,
+    "r_factor_all": 0.09832,
     "wr_factor_all": 0.09479,
     "parameters": {
       "ni.cell.length_a": 3.526009,
-      "pdf.linked_structure.ni.scale": 0.98919
+      "pdf.linked_structure.ni.scale": 0.9785
     }
   },
   "pdf-si-nomad": {
@@ -137,8 +137,8 @@
   "refine-cosio-d20": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 4.380305,
-    "r_factor_all": 0.029898,
+    "reduced_chi_square": 4.380306,
+    "r_factor_all": 0.029901,
     "wr_factor_all": 0.03934,
     "parameters": {
       "cosio.cell.length_a": 10.30837,
@@ -150,13 +150,13 @@
   "refine-hs-hrpt": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 1.929924,
-    "r_factor_all": 0.03972,
-    "wr_factor_all": 0.050183,
+    "reduced_chi_square": 1.952275,
+    "r_factor_all": 0.039898,
+    "wr_factor_all": 0.050473,
     "parameters": {
-      "hs.cell.length_a": 6.864,
+      "hs.cell.length_a": 6.86397,
       "hs.cell.length_c": 14.1418,
-      "hrpt.linked_structure.hs.scale": 0.5132
+      "hrpt.linked_structure.hs.scale": 0.511
     }
   },
   "refine-lbco-hrpt-from-cif": {
@@ -173,12 +173,12 @@
   "refine-lbco-hrpt-from-data": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 1.265618,
-    "r_factor_all": 0.055879,
-    "wr_factor_all": 0.071416,
+    "reduced_chi_square": 1.259874,
+    "r_factor_all": 0.055701,
+    "wr_factor_all": 0.071253,
     "parameters": {
-      "lbco.cell.length_a": 3.890753,
-      "hrpt.linked_structure.lbco.scale": 9.12
+      "lbco.cell.length_a": 3.890802,
+      "hrpt.linked_structure.lbco.scale": 9.145
     }
   },
   "refine-lbco-hrpt-report": {
@@ -201,8 +201,8 @@
     "parameters": {
       "lbco.cell.length_a": 3.89046,
       "si.cell.length_a": 5.4358,
-      "mcstas.linked_structure.lbco.scale": 4.491,
-      "mcstas.linked_structure.si.scale": 0.00473
+      "mcstas.linked_structure.lbco.scale": 28.95,
+      "mcstas.linked_structure.si.scale": 0.0305
     }
   },
   "refine-ncaf-wish": {
@@ -212,20 +212,47 @@
     "r_factor_all": 0.069775,
     "wr_factor_all": 0.081356,
     "parameters": {
-      "wish_5_6.linked_structure.ncaf.scale": 1.1029,
-      "wish_4_7.linked_structure.ncaf.scale": 2.5216
+      "wish_5_6.linked_structure.ncaf.scale": 77.7,
+      "wish_4_7.linked_structure.ncaf.scale": 37.07
+    }
+  },
+  "refine-pbso4-joint": {
+    "result_kind": "deterministic",
+    "rtol": 0.02,
+    "reduced_chi_square": 3.505668,
+    "r_factor_all": 0.056664,
+    "wr_factor_all": 0.055013,
+    "parameters": {
+      "pbso4.cell.length_a": 8.481163,
+      "pbso4.cell.length_b": 5.398829,
+      "pbso4.cell.length_c": 6.960528,
+      "npd.linked_structure.pbso4.scale": 1.4673,
+      "xrd.linked_structure.pbso4.scale": 0.001
+    }
+  },
+  "refine-pbso4-xray": {
+    "result_kind": "deterministic",
+    "rtol": 0.02,
+    "reduced_chi_square": 3.403071,
+    "r_factor_all": 0.06796,
+    "wr_factor_all": 0.089973,
+    "parameters": {
+      "pbso4.cell.length_a": 8.480969,
+      "pbso4.cell.length_b": 5.399004,
+      "pbso4.cell.length_c": 6.96054,
+      "xrd.linked_structure.pbso4.scale": 0.000999
     }
   },
   "refine-si-sepd": {
     "result_kind": "deterministic",
     "rtol": 0.02,
-    "reduced_chi_square": 2.666035,
+    "reduced_chi_square": 3.602769,
     "platform_sensitive": true,
-    "r_factor_all": 0.079746,
-    "wr_factor_all": 0.05971,
+    "r_factor_all": 0.082013,
+    "wr_factor_all": 0.069418,
     "parameters": {
-      "si.cell.length_a": 5.430972,
-      "sepd.linked_structure.si.scale": 1134.057081
+      "si.cell.length_a": 5.430894,
+      "sepd.linked_structure.si.scale": 634.2
     }
   },
   "refine-taurine-senju": {

From a1b666638bfca7e7cd8c42149e3bd7f65382b27f Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 12:30:18 +0200
Subject: [PATCH 45/57] Document cutoff_fwhm and size/strain peak parameters

---
 docs/docs/features/index.md                   |  2 +
 .../user-guide/parameters/experiment/peak.md  | 51 +++++++++++++++++++
 2 files changed, 53 insertions(+)

diff --git a/docs/docs/features/index.md b/docs/docs/features/index.md
index 6ecc21a13..ec6bcfde5 100644
--- a/docs/docs/features/index.md
+++ b/docs/docs/features/index.md
@@ -292,6 +292,7 @@ calculated pattern; the engine is not involved.
 | Thompson-Cox-Hastings pseudo-Voigt<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_basic.ipynb)<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-xray-cwl_LiF_single.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7"                   | :white_check_mark:      | :white_check_mark: | :white_check_mark: |
 | Thompson-Cox-Hastings pseudo-Voigt + Bérar-Baldinozzi asymmetry<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>_Bérar-Baldinozzi asymmetry a₀, b₀, a₁, b₁_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" + "Asy1-4"       | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
 | Thompson-Cox-Hastings pseudo-Voigt + Finger-Cox-Jephcoat asymmetry<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>_Finger-Cox-Jephcoat asymmetry 1, 2_<br/>- :material-cancel: `cryspy`<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7" + "S_L/D_L" | :white_check_mark:      | :white_check_mark: | :date:             |
+| Peak-range cutoff (speed vs accuracy)<br/>_cutoff in FWHMs; 0 = full range_<br/>- :white_check_mark: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "WDT"                                                                                                                                                                                    | :ballot_box_with_check: | :white_check_mark: | :date:             |
 
 </div>
 
@@ -307,6 +308,7 @@ calculated pattern; the engine is not involved.
 | Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                | :white_check_mark:      | :white_check_mark: | :date:             |
 | Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                         | :date:                  | :date:             | :date:             |
 | Microstructural size/strain broadening<br/>_extends Jorgensen (size_g, strain_g) and JvD (+ size_l, strain_l)_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :material-link-variant: `FullProf` "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :white_check_mark:      | :white_check_mark: | :date:             |
+| Peak-range cutoff (speed vs accuracy)<br/>_cutoff in FWHMs; 0 = full range_<br/>- :white_check_mark: `cryspy`<br/>- :material-link-variant: `FullProf` "WDT"                                                                                                                                                                                      | :white_check_mark:      | :white_check_mark: | :date:             |
 
 </div>
 
diff --git a/docs/docs/user-guide/parameters/experiment/peak.md b/docs/docs/user-guide/parameters/experiment/peak.md
index 0d158b852..cb5e576a8 100644
--- a/docs/docs/user-guide/parameters/experiment/peak.md
+++ b/docs/docs/user-guide/parameters/experiment/peak.md
@@ -92,6 +92,26 @@ Gaussian broadening (dependent on d-spacing).
 
 Gaussian broadening (instrument-dependent term).
 
+### :material-arrow-expand-horizontal: broad_gauss_size_g { #peak-broad-gauss-size-g }
+
+| Access                                    | Source                    |
+| ----------------------------------------- | ------------------------- |
+| peak.broad_gauss_size_g                   | [code][0]{:.label-cif}    |
+| \_peak.broad_gauss_size_g                 | [Edi][0]{:.label-cif}     |
+| \_easydiffraction_peak.broad_gauss_size_g | [coreCIF][0]{:.label-cif} |
+
+Gaussian isotropic size broadening (adds to sigma2).
+
+### :material-arrow-expand-horizontal: broad_gauss_strain_g { #peak-broad-gauss-strain-g }
+
+| Access                                      | Source                    |
+| ------------------------------------------- | ------------------------- |
+| peak.broad_gauss_strain_g                   | [code][0]{:.label-cif}    |
+| \_peak.broad_gauss_strain_g                 | [Edi][0]{:.label-cif}     |
+| \_easydiffraction_peak.broad_gauss_strain_g | [coreCIF][0]{:.label-cif} |
+
+Gaussian isotropic strain broadening (adds to sigma1).
+
 ### :material-arrow-expand-horizontal: broad_lorentz_gamma_0 { #peak-broad-lorentz-gamma-0 }
 
 | Access                                       | Source                    |
@@ -122,6 +142,26 @@ Lorentzian broadening (dependent on d-spacing).
 
 Lorentzian broadening (instrument-dependent term).
 
+### :material-arrow-expand-horizontal: broad_lorentz_size_l { #peak-broad-lorentz-size-l }
+
+| Access                                      | Source                    |
+| ------------------------------------------- | ------------------------- |
+| peak.broad_lorentz_size_l                   | [code][0]{:.label-cif}    |
+| \_peak.broad_lorentz_size_l                 | [Edi][0]{:.label-cif}     |
+| \_easydiffraction_peak.broad_lorentz_size_l | [coreCIF][0]{:.label-cif} |
+
+Lorentzian isotropic size broadening (adds to gamma2).
+
+### :material-arrow-expand-horizontal: broad_lorentz_strain_l { #peak-broad-lorentz-strain-l }
+
+| Access                                        | Source                    |
+| --------------------------------------------- | ------------------------- |
+| peak.broad_lorentz_strain_l                   | [code][0]{:.label-cif}    |
+| \_peak.broad_lorentz_strain_l                 | [Edi][0]{:.label-cif}     |
+| \_easydiffraction_peak.broad_lorentz_strain_l | [coreCIF][0]{:.label-cif} |
+
+Lorentzian isotropic strain broadening (adds to gamma1).
+
 ### :material-arrow-bottom-right: decay_beta_0 { #peak-decay-beta-0 }
 
 | Access                              | Source                    |
@@ -232,6 +272,17 @@ Particle diameter for spherical envelope damping correction.
 [pd-neut-cwl][3]{:.label-experiment}
 [pd-neut-tof][3]{:.label-experiment} [pd-xray][3]{:.label-experiment}
 
+### :material-content-cut: cutoff_fwhm { #peak-cutoff-fwhm }
+
+| Access                             | Source                    |
+| ---------------------------------- | ------------------------- |
+| peak.cutoff_fwhm                   | [code][0]{:.label-cif}    |
+| \_peak.cutoff_fwhm                 | [Edi][0]{:.label-cif}     |
+| \_easydiffraction_peak.cutoff_fwhm | [coreCIF][0]{:.label-cif} |
+
+Peak-range cutoff in FWHMs (speed vs accuracy; FullProf "WDT"); 0
+disables the cutoff (full range).
+
 ### :material-tag: asym_beba_a0 { #peak-asym-beba-a0 }
 
 | Access                              | Source                    |

From f0ae439aeb5578d813d911f19ef91aa0a979bdcb Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 13:07:38 +0200
Subject: [PATCH 46/57] Inline size/strain params; factor peak cutoff into
 common row

---
 docs/docs/features/index.md | 30 ++++++++++++++++++++----------
 1 file changed, 20 insertions(+), 10 deletions(-)

diff --git a/docs/docs/features/index.md b/docs/docs/features/index.md
index ec6bcfde5..626169846 100644
--- a/docs/docs/features/index.md
+++ b/docs/docs/features/index.md
@@ -283,6 +283,19 @@ calculated pattern; the engine is not involved.
     returns zero intensities), so TOF profiles and TOF instrument parameters
     are `cryspy`-only today; `crysfml` is marked :date:.
 
+##### Peak Profile — Common (CWL + TOF)
+
+Applies to every Bragg peak profile below, in both constant-wavelength
+and time-of-flight modes.
+
+<div class="ed-matrix" markdown="1">
+
+| Feature                                                                                                                                                                             | LIB                     | CLI                | APP    |
+| ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------ |
+| Peak-range cutoff (speed vs accuracy)<br/>_cutoff in FWHMs; 0 = full range_<br/>- :white_check_mark: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "WDT" | :ballot_box_with_check: | :white_check_mark: | :date: |
+
+</div>
+
 ##### Peak Profile — Constant Wavelength
 
 <div class="ed-matrix" markdown="1">
@@ -292,7 +305,6 @@ calculated pattern; the engine is not involved.
 | Thompson-Cox-Hastings pseudo-Voigt<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_basic.ipynb)<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-xray-cwl_LiF_single.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7"                   | :white_check_mark:      | :white_check_mark: | :white_check_mark: |
 | Thompson-Cox-Hastings pseudo-Voigt + Bérar-Baldinozzi asymmetry<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>_Bérar-Baldinozzi asymmetry a₀, b₀, a₁, b₁_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" + "Asy1-4"       | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
 | Thompson-Cox-Hastings pseudo-Voigt + Finger-Cox-Jephcoat asymmetry<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>_Finger-Cox-Jephcoat asymmetry 1, 2_<br/>- :material-cancel: `cryspy`<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7" + "S_L/D_L" | :white_check_mark:      | :white_check_mark: | :date:             |
-| Peak-range cutoff (speed vs accuracy)<br/>_cutoff in FWHMs; 0 = full range_<br/>- :white_check_mark: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "WDT"                                                                                                                                                                                    | :ballot_box_with_check: | :white_check_mark: | :date:             |
 
 </div>
 
@@ -300,15 +312,13 @@ calculated pattern; the engine is not involved.
 
 <div class="ed-matrix" markdown="1">
 
-| Feature                                                                                                                                                                                                                                                                                                                                           | LIB                     | CLI                | APP                |
-| ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
-| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂. Lorentzian γ₀, γ₁, γ₂_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                             | :ballot_box_with_check: | :white_check_mark: | :date:             |
-| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_σ₀, σ₁, σ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"                    | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                | :white_check_mark:      | :white_check_mark: | :date:             |
-| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                         | :date:                  | :date:             | :date:             |
-| Microstructural size/strain broadening<br/>_extends Jorgensen (size_g, strain_g) and JvD (+ size_l, strain_l)_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :material-link-variant: `FullProf` "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :white_check_mark:      | :white_check_mark: | :date:             |
-| Peak-range cutoff (speed vs accuracy)<br/>_cutoff in FWHMs; 0 = full range_<br/>- :white_check_mark: `cryspy`<br/>- :material-link-variant: `FullProf` "WDT"                                                                                                                                                                                      | :white_check_mark:      | :white_check_mark: | :date:             |
+| Feature                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     | LIB                     | CLI                | APP                |
+| --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
+| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g. Lorentzian γ₀, γ₁, γ₂, size_l, strain_l_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                                                                                                                                                                   | :ballot_box_with_check: | :white_check_mark: | :date:             |
+| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_σ₀, σ₁, σ₂, size_g, strain_g; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                                                                                                                                                                        | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_σ₀, σ₁, σ₂, size_g, strain_g; γ₀, γ₁, γ₂, size_l, strain_l; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb) [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"; "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂, size_g, strain_g; γ₀, γ₁, γ₂, size_l, strain_l; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                                                                                                                                                      | :white_check_mark:      | :white_check_mark: | :date:             |
+| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                                                                                                                                                                                                   | :date:                  | :date:             | :date:             |
 
 </div>
 

From b5d41f34a172c17a1907983877049d0c8e49188c Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 13:30:45 +0200
Subject: [PATCH 47/57] Move TOF performance table to experiment guide; refine
 peak rows

---
 docs/docs/features/index.md                   | 34 +++++++------------
 .../analysis-workflow/experiment.md           | 11 ++++++
 2 files changed, 23 insertions(+), 22 deletions(-)

diff --git a/docs/docs/features/index.md b/docs/docs/features/index.md
index 626169846..7e9a2b5ed 100644
--- a/docs/docs/features/index.md
+++ b/docs/docs/features/index.md
@@ -300,11 +300,11 @@ and time-of-flight modes.
 
 <div class="ed-matrix" markdown="1">
 
-| Feature                                                                                                                                                                                                                                                                                                                                                                | LIB                     | CLI                | APP                |
-| ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
-| Thompson-Cox-Hastings pseudo-Voigt<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_basic.ipynb)<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-xray-cwl_LiF_single.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7"                   | :white_check_mark:      | :white_check_mark: | :white_check_mark: |
-| Thompson-Cox-Hastings pseudo-Voigt + Bérar-Baldinozzi asymmetry<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>_Bérar-Baldinozzi asymmetry a₀, b₀, a₁, b₁_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" + "Asy1-4"       | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Thompson-Cox-Hastings pseudo-Voigt + Finger-Cox-Jephcoat asymmetry<br/>_Gaussian U, V, W. Lorentzian X, Y_<br/>_Finger-Cox-Jephcoat asymmetry 1, 2_<br/>- :material-cancel: `cryspy`<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7" + "S_L/D_L" | :white_check_mark:      | :white_check_mark: | :date:             |
+| Feature                                                                                                                                                                                                                                                                                                                                                                   | LIB                     | CLI                | APP                |
+| ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
+| Thompson-Cox-Hastings pseudo-Voigt<br/>_Gaussian U, V, W<br/>Lorentzian X, Y_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_basic.ipynb)<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-xray-cwl_LiF_single.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7"                   | :white_check_mark:      | :white_check_mark: | :white_check_mark: |
+| Thompson-Cox-Hastings pseudo-Voigt + Bérar-Baldinozzi asymmetry<br/>_Gaussian U, V, W<br/>Lorentzian X, Y_<br/>_Bérar-Baldinozzi asymmetry a₀, b₀, a₁, b₁_<br/>- :white_check_mark: `cryspy` [:material-check-decagram:](../verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" + "Asy1-4"       | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Thompson-Cox-Hastings pseudo-Voigt + Finger-Cox-Jephcoat asymmetry<br/>_Gaussian U, V, W<br/>Lorentzian X, Y_<br/>_Finger-Cox-Jephcoat asymmetry 1, 2_<br/>- :material-cancel: `cryspy`<br/>- :white_check_mark: `crysfml` [:material-check-decagram:](../verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb)<br/>- :material-link-variant: `FullProf` "Npr=7" + "S_L/D_L" | :white_check_mark:      | :white_check_mark: | :date:             |
 
 </div>
 
@@ -312,26 +312,16 @@ and time-of-flight modes.
 
 <div class="ed-matrix" markdown="1">
 
-| Feature                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     | LIB                     | CLI                | APP                |
-| --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
-| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g. Lorentzian γ₀, γ₁, γ₂, size_l, strain_l_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                                                                                                                                                                   | :ballot_box_with_check: | :white_check_mark: | :date:             |
-| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_σ₀, σ₁, σ₂, size_g, strain_g; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                                                                                                                                                                        | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_σ₀, σ₁, σ₂, size_g, strain_g; γ₀, γ₁, γ₂, size_l, strain_l; rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb) [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"; "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Double back-to-back exp ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂, size_g, strain_g; γ₀, γ₁, γ₂, size_l, strain_l; rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                                                                                                                                                      | :white_check_mark:      | :white_check_mark: | :date:             |
-| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_σ₀, σ₁, σ₂; γ₀, γ₁, γ₂; Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                                                                                                                                                                                                   | :date:                  | :date:             | :date:             |
+| Feature                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         | LIB                     | CLI                | APP                |
+| --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
+| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                                                                                                                                                                                                    | :ballot_box_with_check: | :white_check_mark: | :date:             |
+| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Asymmetry rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                                                                                                                                                                                      | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb) [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"; "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Double back-to-back exp ⊗ pseudo-Voigt<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                                                                                                                                                      | :white_check_mark:      | :white_check_mark: | :date:             |
+| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                                                                                                                                                               | :date:                  | :date:             | :date:             |
 
 </div>
 
-TOF profiles by source type and relative performance:
-
-| TOF profile                                                         | TOF source                                                        | Performance |
-| ------------------------------------------------------------------- | ----------------------------------------------------------------- | ----------- |
-| Pseudo-Voigt (non-convoluted)                                       | Symmetric profile; simplest TOF case                              | Fastest     |
-| Jorgensen (back-to-back exponentials ⊗ Gaussian)                    | Simpler TOF profile, including reactor-source TOF implementations | Fast        |
-| Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)     | Spallation-source TOF                                             | Slower      |
-| Double back-to-back exponentials ⊗ pseudo-Voigt (Z-Rietveld type0m) | Spallation-source TOF; more elaborate asymmetric profile          | Slowest     |
-| Ikeda-Carpenter ⊗ pseudo-Voigt                                      | Spallation-source TOF; moderator pulse shape model                | Moderate    |
-
 #### Total Scattering (Pair Distribution Function)
 
 <div class="ed-matrix" markdown="1">
diff --git a/docs/docs/user-guide/analysis-workflow/experiment.md b/docs/docs/user-guide/analysis-workflow/experiment.md
index cfd98764c..a53ac13ee 100644
--- a/docs/docs/user-guide/analysis-workflow/experiment.md
+++ b/docs/docs/user-guide/analysis-workflow/experiment.md
@@ -231,6 +231,17 @@ project.experiments['hrpt'].peak.broad_lorentz_x = 0
 project.experiments['hrpt'].peak.broad_lorentz_y = 0.1
 ```
 
+For time-of-flight data, the available peak profiles by source type and
+relative performance (fastest to slowest):
+
+| TOF profile                                                         | TOF source                                                        | Performance |
+| ------------------------------------------------------------------- | ----------------------------------------------------------------- | ----------- |
+| Pseudo-Voigt (non-convoluted)                                       | Symmetric profile; simplest TOF case                              | Fastest     |
+| Jorgensen (back-to-back exponentials ⊗ Gaussian)                    | Simpler TOF profile, including reactor-source TOF implementations | Fast        |
+| Ikeda-Carpenter ⊗ pseudo-Voigt (planned)                            | Spallation-source TOF; moderator pulse shape model                | Moderate    |
+| Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)     | Spallation-source TOF                                             | Slower      |
+| Double back-to-back exponentials ⊗ pseudo-Voigt (Z-Rietveld type0m) | Spallation-source TOF; more elaborate asymmetric profile          | Slowest     |
+
 ### 4. Background Category { #background-category }
 
 ```python

From f5d6743caf97019ea21fb7c8dff635fd714b7290 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 13:37:42 +0200
Subject: [PATCH 48/57] Drop speculative Ikeda-Carpenter params (not
 implemented)

---
 docs/docs/features/index.md                        | 14 +++++++-------
 .../user-guide/analysis-workflow/experiment.md     |  1 -
 2 files changed, 7 insertions(+), 8 deletions(-)

diff --git a/docs/docs/features/index.md b/docs/docs/features/index.md
index 7e9a2b5ed..1e2d68ef1 100644
--- a/docs/docs/features/index.md
+++ b/docs/docs/features/index.md
@@ -312,13 +312,13 @@ and time-of-flight modes.
 
 <div class="ed-matrix" markdown="1">
 
-| Feature                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         | LIB                     | CLI                | APP                |
-| --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
-| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                                                                                                                                                                                                    | :ballot_box_with_check: | :white_check_mark: | :date:             |
-| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Asymmetry rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                                                                                                                                                                                      | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb) [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"; "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
-| Double back-to-back exp ⊗ pseudo-Voigt<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                                                                                                                                                      | :white_check_mark:      | :white_check_mark: | :date:             |
-| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                                                                                                                                                               | :date:                  | :date:             | :date:             |
+| Feature                                                                                                                                                                                                                                                                                                                                                                                                                                                      | LIB                     | CLI                | APP                |
+| ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | ----------------------- | ------------------ | ------------------ |
+| Pseudo-Voigt (non-convoluted)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l_<br/>- :white_check_mark: `cryspy` "non-conv-pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Fe_pseudo-voigt.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=7" (TOF)                                                                                                                 | :ballot_box_with_check: | :white_check_mark: | :date:             |
+| Jorgensen (back-to-back exp ⊗ Gaussian)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Asymmetry rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "Gauss" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9" (Gaussian limit)                                                                                                                   | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Jorgensen-Von Dreele (back-to-back exp ⊗ pseudo-Voigt)<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry rise α₀, α₁; decay β₀, β₁_<br/>- :white_check_mark: `cryspy` "pseudo-Voigt" [:material-check-decagram:](../verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb)<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=9"; "Iso-GSize, Iso-GStrain, Iso-LorSize, Iso-LorStrain" | :ballot_box_with_check: | :white_check_mark: | :white_check_mark: |
+| Double back-to-back exp ⊗ pseudo-Voigt<br/>_Gaussian σ₀, σ₁, σ₂, size_g, strain_g<br/>Lorentzian γ₀, γ₁, γ₂, size_l, strain_l<br/>Asymmetry rise α₁, α₂; fast decay β₀₀, β₀₁; slow decay β₁₀; switching r₀₁, r₀₂, r₀₃_<br/>- :white_check_mark: `cryspy` "type0m"<br/>- :material-link-variant: Z-Rietveld "type0m" (no direct `FullProf` Npr; cf. Npr=10)                                                                                                   | :white_check_mark:      | :white_check_mark: | :date:             |
+| Ikeda-Carpenter ⊗ pseudo-Voigt<br/>_Gaussian σ₀, σ₁, σ₂<br/>Lorentzian γ₀, γ₁, γ₂<br/>Moderator pulse α₀, α₁, β₀, κ_<br/>- :date: `cryspy`<br/>- :date: `crysfml`<br/>- :material-link-variant: `FullProf` "Npr=13"                                                                                                                                                                                                                                          | :date:                  | :date:             | :date:             |
 
 </div>
 
diff --git a/docs/docs/user-guide/analysis-workflow/experiment.md b/docs/docs/user-guide/analysis-workflow/experiment.md
index a53ac13ee..0a61bc111 100644
--- a/docs/docs/user-guide/analysis-workflow/experiment.md
+++ b/docs/docs/user-guide/analysis-workflow/experiment.md
@@ -238,7 +238,6 @@ relative performance (fastest to slowest):
 | ------------------------------------------------------------------- | ----------------------------------------------------------------- | ----------- |
 | Pseudo-Voigt (non-convoluted)                                       | Symmetric profile; simplest TOF case                              | Fastest     |
 | Jorgensen (back-to-back exponentials ⊗ Gaussian)                    | Simpler TOF profile, including reactor-source TOF implementations | Fast        |
-| Ikeda-Carpenter ⊗ pseudo-Voigt (planned)                            | Spallation-source TOF; moderator pulse shape model                | Moderate    |
 | Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)     | Spallation-source TOF                                             | Slower      |
 | Double back-to-back exponentials ⊗ pseudo-Voigt (Z-Rietveld type0m) | Spallation-source TOF; more elaborate asymmetric profile          | Slowest     |
 

From 11e66f8becfc3ffd955862d096875c47d3356e99 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 13:44:15 +0200
Subject: [PATCH 49/57] Add Ikeda-Carpenter to TOF table as work in progress

---
 docs/docs/user-guide/analysis-workflow/experiment.md | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/docs/docs/user-guide/analysis-workflow/experiment.md b/docs/docs/user-guide/analysis-workflow/experiment.md
index 0a61bc111..d1e43439a 100644
--- a/docs/docs/user-guide/analysis-workflow/experiment.md
+++ b/docs/docs/user-guide/analysis-workflow/experiment.md
@@ -231,16 +231,19 @@ project.experiments['hrpt'].peak.broad_lorentz_x = 0
 project.experiments['hrpt'].peak.broad_lorentz_y = 0.1
 ```
 
-For time-of-flight data, the available peak profiles by source type and
-relative performance (fastest to slowest):
+For time-of-flight data, the peak profiles by source type and relative
+performance (fastest to slowest):
 
 | TOF profile                                                         | TOF source                                                        | Performance |
 | ------------------------------------------------------------------- | ----------------------------------------------------------------- | ----------- |
 | Pseudo-Voigt (non-convoluted)                                       | Symmetric profile; simplest TOF case                              | Fastest     |
 | Jorgensen (back-to-back exponentials ⊗ Gaussian)                    | Simpler TOF profile, including reactor-source TOF implementations | Fast        |
+| Ikeda-Carpenter ⊗ pseudo-Voigt :construction:                       | Spallation-source TOF; moderator pulse shape model                | Moderate    |
 | Jorgensen-Von Dreele (back-to-back exponentials ⊗ pseudo-Voigt)     | Spallation-source TOF                                             | Slower      |
 | Double back-to-back exponentials ⊗ pseudo-Voigt (Z-Rietveld type0m) | Spallation-source TOF; more elaborate asymmetric profile          | Slowest     |
 
+:construction: = work in progress (not yet available for selection).
+
 ### 4. Background Category { #background-category }
 
 ```python

From ef26c7897527e5aba5e085bb4cd4f0109e6fc18a Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:03:31 +0200
Subject: [PATCH 50/57] Raise clearly when CrysFML is used for time-of-flight

---
 .../analysis/calculators/crysfml.py           | 22 ++++++++++++++-----
 .../test_calculate-without-measured-data.py   | 14 ++++++++----
 2 files changed, 26 insertions(+), 10 deletions(-)

diff --git a/src/easydiffraction/analysis/calculators/crysfml.py b/src/easydiffraction/analysis/calculators/crysfml.py
index fbb535462..155a693b0 100644
--- a/src/easydiffraction/analysis/calculators/crysfml.py
+++ b/src/easydiffraction/analysis/calculators/crysfml.py
@@ -198,6 +198,18 @@ def calculate_pattern(
         if x.size == 0:
             return np.asarray([])
 
+        # CrysFML's CFL backend has no time-of-flight branch and would
+        # otherwise produce a silent zero pattern. Fail clearly so the
+        # unsupported engine/beam-mode combination is never mistaken for a
+        # real calculation.
+        if experiment.experiment_type.beam_mode.value == BeamModeEnum.TIME_OF_FLIGHT:
+            msg = (
+                'CrysFML does not support time-of-flight calculations; the CFL '
+                'backend has no TOF branch. Use the cryspy calculator for '
+                'time-of-flight experiments.'
+            )
+            raise ValueError(msg)
+
         cfl = self._crysfml_cfl(structure, experiment)
         try:
             y = self._calculate_adjusted_pattern(cfl, experiment)
@@ -205,14 +217,12 @@ def calculate_pattern(
             log.warning('[CrysfmlCalculator] No calculated data')
             y = []
         except RuntimeError as exc:
-            # CrysFML signals an unsupported calculation by raising. The
-            # CFL simulation cannot generate time-of-flight reflections,
-            # so return a flat zero pattern (matching the experiment
-            # length) instead of crashing the caller's pattern sum.
+            # Time-of-flight is rejected above; this catches an unexpected
+            # CrysFML simulation failure on a constant-wavelength pattern and
+            # returns zeros rather than crashing the caller's pattern sum.
             log.warning(
                 f'[CrysfmlCalculator] CrysFML could not simulate this pattern '
-                f'(returning zeros). Time-of-flight data is not supported by '
-                f'the CFL backend. Details: {exc}'
+                f'(returning zeros). Details: {exc}'
             )
             y = [0.0] * int(x.size)
         y = self._apply_centering_intensity_correction(y, structure)
diff --git a/tests/integration/fitting/test_calculate-without-measured-data.py b/tests/integration/fitting/test_calculate-without-measured-data.py
index 32898514f..74706c3cf 100644
--- a/tests/integration/fitting/test_calculate-without-measured-data.py
+++ b/tests/integration/fitting/test_calculate-without-measured-data.py
@@ -6,9 +6,8 @@
 Covers the calculation-without-measured-data plan across both engines
 and beam modes. Constant-wavelength cases and the Cryspy time-of-flight
 case confirm a positive calculated curve. CrysFML time-of-flight is a
-known upstream CFL gap; that case verifies the documented zero-pattern
-fallback while the measured loop stays absent and the calc-only display
-path auto-includes the calculated content.
+known upstream CFL gap, so that case verifies the calculator raises a
+clear error instead of silently returning a zero pattern.
 """
 
 import numpy as np
@@ -216,12 +215,19 @@ def test_calc_only_powder_tof(engine) -> None:
     project.experiments['sim'].calculator.type = engine
     assert project.experiments['sim'].calculator.type == engine
 
+    if engine == 'crysfml':
+        # CrysFML has no CFL time-of-flight branch; calculating must fail
+        # clearly instead of silently returning a zero pattern.
+        with pytest.raises(ValueError, match='time-of-flight'):
+            project.analysis.calculate()
+        return
+
     _assert_calc_only(
         project,
         expt_name='sim',
         axis_min=5000.0,
         axis_max=15000.0,
-        expect_positive_curve=engine != 'crysfml',
+        expect_positive_curve=True,
     )
 
 

From 7beb2703f96cfe37dd4dc6a6ac7671f0ec7627bc Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:03:54 +0200
Subject: [PATCH 51/57] Warn that CrysFML ignores peak.cutoff_fwhm

---
 src/easydiffraction/analysis/calculators/crysfml.py | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/easydiffraction/analysis/calculators/crysfml.py b/src/easydiffraction/analysis/calculators/crysfml.py
index 155a693b0..e417e2288 100644
--- a/src/easydiffraction/analysis/calculators/crysfml.py
+++ b/src/easydiffraction/analysis/calculators/crysfml.py
@@ -415,6 +415,12 @@ def _cw_condition_lines(self, experiment: ExperimentBase) -> list[str]:
         y = self._param(peak, 'broad_lorentz_y', 0.0)
         asym1 = self._param(peak, 'asym_fcj_1', 0.0)
         asym2 = self._param(peak, 'asym_fcj_2', 0.0)
+        if self._param(peak, 'cutoff_fwhm', 0.0):
+            log.warning(
+                '[CrysfmlCalculator] peak.cutoff_fwhm is not applied by the '
+                'CrysFML backend (it uses a fixed CFL peak window); the value '
+                'is ignored.'
+            )
         return [
             '  Zero_Sy  0.0  0.0  0.0',
             f'  WDT  {_fmt(_CW_BRAGG_WINDOW_FWHM)}',

From 47f8cde119aaf832a1e0c8172565666610549af2 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:04:33 +0200
Subject: [PATCH 52/57] Untrack generated tutorial benchmark CSVs

---
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 29 ------------------
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 30 -------------------
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 30 -------------------
 ...darwin-arm64_py314_tutorial-benchmarks.csv | 30 -------------------
 4 files changed, 119 deletions(-)
 delete mode 100644 docs/dev/benchmarking/20260616-141000_darwin-arm64_py314_tutorial-benchmarks.csv
 delete mode 100644 docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv
 delete mode 100644 docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv
 delete mode 100644 docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv

diff --git a/docs/dev/benchmarking/20260616-141000_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260616-141000_darwin-arm64_py314_tutorial-benchmarks.csv
deleted file mode 100644
index 34286fd91..000000000
--- a/docs/dev/benchmarking/20260616-141000_darwin-arm64_py314_tutorial-benchmarks.csv
+++ /dev/null
@@ -1,29 +0,0 @@
-tutorial_name,elapsed_seconds,status
-bayesian-dream-lbco-hrpt.py,30.682,ok
-bayesian-dream-resume-lbco-hrpt.py,31.853,ok
-bayesian-emcee-lbco-hrpt.py,27.153,ok
-bayesian-emcee-resume-lbco-hrpt.py,31.022,ok
-bayesian-emcee-tbti-heidi.py,62.595,ok
-calibrate-beer-ess.py,31.466,ok
-fitting-exercise-si-lbco.py,27.384,ok
-joint-si-bragg-pdf.py,64.540,ok
-load-and-fit-lbco-hrpt.py,7.964,ok
-pdf-nacl-xrd.py,10.201,ok
-pdf-ni-npd.py,40.420,ok
-pdf-si-nomad.py,11.211,ok
-refine-cosio-d20-tscan-resumed.py,6.321,ok
-refine-cosio-d20-tscan.py,80.871,ok
-refine-cosio-d20.py,46.305,ok
-refine-hs-hrpt.py,81.539,ok
-refine-lbco-hrpt-from-cif.py,15.742,ok
-refine-lbco-hrpt-from-data.py,17.961,ok
-refine-lbco-hrpt-report.py,34.098,ok
-refine-lbco-si-mcstas.py,11.651,ok
-refine-ncaf-wish.py,124.400,ok
-refine-pbso4-joint.py,6.738,ok
-refine-si-sepd.py,116.823,ok
-refine-taurine-senju.py,31.256,ok
-refine-tbti-heidi.py,23.078,ok
-simulate-lbco-cwl.py,5.116,ok
-simulate-nacl-xray.py,4.093,ok
-simulate-si-tof.py,4.510,ok
diff --git a/docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv
deleted file mode 100644
index 8502c3aa5..000000000
--- a/docs/dev/benchmarking/20260622-235718_darwin-arm64_py314_tutorial-benchmarks.csv
+++ /dev/null
@@ -1,30 +0,0 @@
-tutorial_name,elapsed_seconds,status
-bayesian-dream-lbco-hrpt.py,26.523,ok
-bayesian-dream-resume-lbco-hrpt.py,29.143,ok
-bayesian-emcee-lbco-hrpt.py,24.223,ok
-bayesian-emcee-resume-lbco-hrpt.py,28.131,ok
-bayesian-emcee-tbti-heidi.py,32.140,ok
-calibrate-beer-ess.py,45.023,ok
-fitting-exercise-si-lbco.py,21.398,ok
-joint-si-bragg-pdf.py,207.748,ok
-load-and-fit-lbco-hrpt.py,10.373,ok
-pdf-nacl-xrd.py,10.594,ok
-pdf-ni-npd.py,44.162,ok
-pdf-si-nomad.py,12.227,ok
-refine-cosio-d20-tscan-resumed.py,7.335,ok
-refine-cosio-d20-tscan.py,82.912,ok
-refine-cosio-d20.py,43.763,ok
-refine-hs-hrpt.py,70.891,ok
-refine-lbco-hrpt-from-cif.py,14.279,ok
-refine-lbco-hrpt-from-data.py,15.671,ok
-refine-lbco-hrpt-report.py,32.770,ok
-refine-lbco-si-mcstas.py,13.874,ok
-refine-ncaf-wish.py,108.099,ok
-refine-pbso4-joint.py,81.020,ok
-refine-pbso4-xray.py,78.021,ok
-refine-si-sepd.py,93.872,ok
-refine-taurine-senju.py,15.467,ok
-refine-tbti-heidi.py,20.551,ok
-simulate-lbco-cwl.py,5.501,ok
-simulate-nacl-xray.py,4.880,ok
-simulate-si-tof.py,5.493,ok
diff --git a/docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv
deleted file mode 100644
index 0f4b55c7c..000000000
--- a/docs/dev/benchmarking/20260623-002500_darwin-arm64_py314_tutorial-benchmarks.csv
+++ /dev/null
@@ -1,30 +0,0 @@
-tutorial_name,elapsed_seconds,status
-bayesian-dream-lbco-hrpt.py,28.366,ok
-bayesian-dream-resume-lbco-hrpt.py,30.363,ok
-bayesian-emcee-lbco-hrpt.py,26.455,ok
-bayesian-emcee-resume-lbco-hrpt.py,31.570,ok
-bayesian-emcee-tbti-heidi.py,36.056,ok
-calibrate-beer-ess.py,29.951,ok
-fitting-exercise-si-lbco.py,21.192,ok
-joint-si-bragg-pdf.py,95.955,ok
-load-and-fit-lbco-hrpt.py,9.979,ok
-pdf-nacl-xrd.py,10.791,ok
-pdf-ni-npd.py,43.603,ok
-pdf-si-nomad.py,12.844,ok
-refine-cosio-d20-tscan-resumed.py,7.737,ok
-refine-cosio-d20-tscan.py,79.259,ok
-refine-cosio-d20.py,43.759,ok
-refine-hs-hrpt.py,71.505,ok
-refine-lbco-hrpt-from-cif.py,14.050,ok
-refine-lbco-hrpt-from-data.py,15.682,ok
-refine-lbco-hrpt-report.py,32.581,ok
-refine-lbco-si-mcstas.py,12.823,ok
-refine-ncaf-wish.py,101.445,ok
-refine-pbso4-joint.py,33.210,ok
-refine-pbso4-xray.py,69.100,ok
-refine-si-sepd.py,90.981,ok
-refine-taurine-senju.py,13.126,ok
-refine-tbti-heidi.py,16.801,ok
-simulate-lbco-cwl.py,4.159,ok
-simulate-nacl-xray.py,3.739,ok
-simulate-si-tof.py,4.167,ok
diff --git a/docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv b/docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv
deleted file mode 100644
index b17113d36..000000000
--- a/docs/dev/benchmarking/20260623-110534_darwin-arm64_py314_tutorial-benchmarks.csv
+++ /dev/null
@@ -1,30 +0,0 @@
-tutorial_name,elapsed_seconds,status
-bayesian-dream-lbco-hrpt.py,29.406,ok
-bayesian-dream-resume-lbco-hrpt.py,32.396,ok
-bayesian-emcee-lbco-hrpt.py,29.181,ok
-bayesian-emcee-resume-lbco-hrpt.py,32.020,ok
-bayesian-emcee-tbti-heidi.py,37.262,ok
-calibrate-beer-ess.py,32.205,ok
-fitting-exercise-si-lbco.py,21.429,ok
-joint-si-bragg-pdf.py,48.157,ok
-load-and-fit-lbco-hrpt.py,10.222,ok
-pdf-nacl-xrd.py,10.611,ok
-pdf-ni-npd.py,46.305,ok
-pdf-si-nomad.py,13.041,ok
-refine-cosio-d20-tscan-resumed.py,7.954,ok
-refine-cosio-d20-tscan.py,78.470,ok
-refine-cosio-d20.py,36.905,ok
-refine-hs-hrpt.py,78.689,ok
-refine-lbco-hrpt-from-cif.py,14.696,ok
-refine-lbco-hrpt-from-data.py,16.515,ok
-refine-lbco-hrpt-report.py,34.693,ok
-refine-lbco-si-mcstas.py,14.287,ok
-refine-ncaf-wish.py,115.038,ok
-refine-pbso4-joint.py,53.049,ok
-refine-pbso4-xray.py,42.445,ok
-refine-si-sepd.py,67.155,ok
-refine-taurine-senju.py,15.720,ok
-refine-tbti-heidi.py,20.419,ok
-simulate-lbco-cwl.py,5.311,ok
-simulate-nacl-xray.py,4.890,ok
-simulate-si-tof.py,5.301,ok

From be330f05a9da46153bd934da56963791688f8fe7 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:11:54 +0200
Subject: [PATCH 53/57] Give crysfml CWL test stubs an experiment_type

---
 .../easydiffraction/analysis/calculators/test_crysfml.py  | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py b/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py
index 4849c76f9..76ec37488 100644
--- a/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py
+++ b/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py
@@ -20,7 +20,9 @@ def _absorption_experiment_stub(x, mu_r):
     absorption.mu_r = mu_r
     return SimpleNamespace(
         name='exp',
-        type=SimpleNamespace(beam_mode=SimpleNamespace(value=BeamModeEnum.CONSTANT_WAVELENGTH)),
+        experiment_type=SimpleNamespace(
+            beam_mode=SimpleNamespace(value=BeamModeEnum.CONSTANT_WAVELENGTH)
+        ),
         absorption=absorption,
         data=SimpleNamespace(x=np.asarray(x, dtype=float)),
     )
@@ -107,6 +109,7 @@ def test_crysfml_calculate_pattern_applies_polarization(monkeypatch):
     from easydiffraction.analysis.calculators.crysfml import CrysfmlCalculator
     from easydiffraction.analysis.corrections import polarization
     from easydiffraction.datablocks.experiment.categories.instrument.cwl import CwlPdXrayInstrument
+    from easydiffraction.datablocks.experiment.item.enums import BeamModeEnum
 
     calc = CrysfmlCalculator()
     x = np.array([0.0, 45.0, 90.0])
@@ -115,6 +118,9 @@ def test_crysfml_calculate_pattern_applies_polarization(monkeypatch):
     instrument.setup_monochromator_twotheta = 60.0
     experiment = SimpleNamespace(
         name='exp',
+        experiment_type=SimpleNamespace(
+            beam_mode=SimpleNamespace(value=BeamModeEnum.CONSTANT_WAVELENGTH)
+        ),
         instrument=instrument,
         data=SimpleNamespace(x=x),
     )

From 9392452b4efd9dc3c1077f48d5e4ebc2a87b152b Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:36:05 +0200
Subject: [PATCH 54/57] Record cutoff_fwhm auto-detection findings in issue 179

---
 ...m_better-automatic-cutoff-fwhm-detection.md | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
index fd68ff9f1..eeb000f01 100644
--- a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
+++ b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
@@ -99,6 +99,24 @@ out of reach without upstream cryspy support.
 - No reliance on re-running the notebook at multiple settings.
 - Keep the literal `cutoff_fwhm` as the manual override.
 
+## Recommendation
+
+Start with **one-shot pre-fit calibration**: evaluate the pattern once at
+no cutoff, then set a single per-experiment `cutoff_fwhm` from where each
+peak's modelled contribution falls below the local data noise — keeping
+the literal `cutoff_fwhm` as the manual override (satisfies the
+acceptance criteria, no cryspy change). The per-point η-adaptive window
+is the longer-term ideal but needs upstream cryspy support, since
+per-point η is not visible to the EasyDiffraction calculator.
+
+History: an automatic window did ship on the custom/hotfix cryspy
+(`cutoff_fwhm` defaulted to a tail-aware window in commit `8996e5bd3`,
+with a `cutoff_fwhm_auto_floor` knob in `5ba71617c`). It was removed in
+`9a5660973` ("Use cryspy 0.12.0; … drop inert auto-floor param") when
+adopting stock cryspy 0.12.0, which exposes only the single literal
+scalar — so EasyDiffraction now passes the user's fixed value with no
+automatic selection.
+
 ## Related
 
 - The literal `WDT`/`cutoff_fwhm` cutoff lives in the cryspy profile

From 60b5252330f657cf8d07166213dc891333ebb4dd Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:38:40 +0200
Subject: [PATCH 55/57] Wrap long CrysFML comment lines under the doc limit

---
 src/easydiffraction/analysis/calculators/crysfml.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/easydiffraction/analysis/calculators/crysfml.py b/src/easydiffraction/analysis/calculators/crysfml.py
index e417e2288..d17035646 100644
--- a/src/easydiffraction/analysis/calculators/crysfml.py
+++ b/src/easydiffraction/analysis/calculators/crysfml.py
@@ -199,8 +199,8 @@ def calculate_pattern(
             return np.asarray([])
 
         # CrysFML's CFL backend has no time-of-flight branch and would
-        # otherwise produce a silent zero pattern. Fail clearly so the
-        # unsupported engine/beam-mode combination is never mistaken for a
+        # otherwise return a silent zero pattern. Fail clearly so an
+        # unsupported engine/beam-mode pair is never mistaken for a
         # real calculation.
         if experiment.experiment_type.beam_mode.value == BeamModeEnum.TIME_OF_FLIGHT:
             msg = (
@@ -217,9 +217,9 @@ def calculate_pattern(
             log.warning('[CrysfmlCalculator] No calculated data')
             y = []
         except RuntimeError as exc:
-            # Time-of-flight is rejected above; this catches an unexpected
-            # CrysFML simulation failure on a constant-wavelength pattern and
-            # returns zeros rather than crashing the caller's pattern sum.
+            # TOF is rejected above; this catches an unexpected CrysFML
+            # CW simulation failure and returns zeros instead of
+            # crashing the caller's pattern sum.
             log.warning(
                 f'[CrysfmlCalculator] CrysFML could not simulate this pattern '
                 f'(returning zeros). Details: {exc}'

From f2f90f940e239e51c964535879d389a807886838 Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:38:41 +0200
Subject: [PATCH 56/57] Apply pixi run fix auto-fixes

---
 .../open/medium_better-automatic-cutoff-fwhm-detection.md | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
index eeb000f01..d5497762f 100644
--- a/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
+++ b/docs/dev/issues/open/medium_better-automatic-cutoff-fwhm-detection.md
@@ -101,10 +101,10 @@ out of reach without upstream cryspy support.
 
 ## Recommendation
 
-Start with **one-shot pre-fit calibration**: evaluate the pattern once at
-no cutoff, then set a single per-experiment `cutoff_fwhm` from where each
-peak's modelled contribution falls below the local data noise — keeping
-the literal `cutoff_fwhm` as the manual override (satisfies the
+Start with **one-shot pre-fit calibration**: evaluate the pattern once
+at no cutoff, then set a single per-experiment `cutoff_fwhm` from where
+each peak's modelled contribution falls below the local data noise —
+keeping the literal `cutoff_fwhm` as the manual override (satisfies the
 acceptance criteria, no cryspy change). The per-point η-adaptive window
 is the longer-term ideal but needs upstream cryspy support, since
 per-point η is not visible to the EasyDiffraction calculator.

From 844ea1f18d11bfc32b6dac2bd409b35face4bf9a Mon Sep 17 00:00:00 2001
From: Andrew Sazonov <andrew.sazonov@icloud.com>
Date: Tue, 23 Jun 2026 14:39:31 +0200
Subject: [PATCH 57/57] Document CrysFML calculate_pattern Raises in docstring

---
 src/easydiffraction/analysis/calculators/crysfml.py | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/easydiffraction/analysis/calculators/crysfml.py b/src/easydiffraction/analysis/calculators/crysfml.py
index d17035646..824080fa1 100644
--- a/src/easydiffraction/analysis/calculators/crysfml.py
+++ b/src/easydiffraction/analysis/calculators/crysfml.py
@@ -190,6 +190,12 @@ def calculate_pattern(
         np.ndarray | list[float]
             The calculated diffraction pattern as a NumPy array or a
             list of floats.
+
+        Raises
+        ------
+        ValueError
+            If *experiment* is time-of-flight; CrysFML's CFL backend has
+            no time-of-flight branch.
         """
         # Intentionally unused, required by public API/signature
         del called_by_minimizer