Merge pull request #211 from rowlesmr/examples-PD_PROC_LS

Author: rowlesmr

cif_pow.dic

@@ -10538,7 +10538,7 @@ save_PD_PROC_LS
     _definition.id                PD_PROC_LS
     _definition.scope             Category
     _definition.class             Set
-    _definition.update            2014-06-20
+    _definition.update            2025-06-19
     _description.text
 ;
     This section is used to define parameters relevant to a
@@ -10557,6 +10557,70 @@ save_PD_PROC_LS
     _name.object_id               PD_PROC_LS
     _category_key.name            '_pd_proc_ls.diffractogram_id'
 
+    loop_
+      _description_example.case
+      _description_example.detail
+;
+         _pd_diffractogram.id   PATTERN_42
+
+         _pd_proc_ls.peak_cutoff        0.0001
+         _pd_proc_ls.prof_wr_expected   0.12324
+         _pd_proc_ls.prof_wr_factor     0.15432
+         _pd_proc_ls.profile_function   'Fundamental parameters'
+;
+;
+         The PD_PROC_LS information applies to the diffractogram with the id of
+         PATTERN_42. The peak intensities are calculated out to a point where
+         the intensity is 0.0001 times the intensity at the peak maximum, or
+         0.01%. The value of R~exp~ is 12.324% and R~wp~ is 15.432%. The peak
+         profiles were calculated using fundamental parameters
+;
+;
+         _pd_proc_ls.diffractogram_id   cae4f697-ae84-4e3f-a0c1-4569d60b6191
+         _pd_proc_ls.peak_cutoff        0.005
+         _pd_proc_ls.prof_wr_expected   0.0273
+         _pd_proc_ls.prof_wr_factor     0.0569
+         _pd_proc_ls.profile_function
+       ;
+         The profiles were calculated using the modified Thompson-Cox-Hastings
+         formulation, where:
+
+           tch_L =  X * tan(\q)) + (Y / cos(\q)
+           tch_G = (U * tan(\q)^2^ + V * tan(\q) + W + Z / cos(\q)^2^)^1/2^
+           tch_P = (   tch_G^5^ +
+             2.69269 * tch_G^4^ * tch_L +
+             2.42843 * tch_G^3^ * tch_L^2^ +
+             4.47163 * tch_G^2^ * tch_L^3^ +
+             0.07842 * tch_G    * tch_L^4^ +
+                                  tch_L^5^ )^1/5^
+           tch_Q = tch_L / tch_P
+           eta = 1.36603 * tch_Q - 0.47719 * tch_Q^2^ + 0.1116 * tch_Q^3^
+
+         The full-width half-maximum of the Lorentzian and Gaussian peaks are
+         given by tch_L and tch_G, respectively.
+
+         The mixing parameter between the amount of Lorentzian and Gaussian is
+         given by eta.
+
+         U, W, Y, and Z were fixed at zero.
+
+         The refined values of V and X were 0.059(2)\% and 0.037(1)\%,
+         respectively.
+
+         For further details, see J. Appl. Cryst. (1987). 20, 79-83
+         https://doi.org/10.1107/S0021889887087090
+       ;
+;
+;
+         The PD_PROC_LS information applies to the diffractogram identified
+         by the UUID given in _pd_proc_ls.diffractogram_id. The peak
+         intensities are calculated out to a point where the intensity is
+         0.005 times the intensity at the peak maximum, or 0.5%. The value
+         of R~exp~ is 2.73% and R~wp~ is 5.69%. The peak profiles were
+         calculated using the modified Thompson-Cox-Hasting algorithm, as
+         described, with final refined parameter values given.
+;
+
 save_
 
 save_pd_proc_ls.background_function
@@ -12944,5 +13008,5 @@ save_
        disparate loop; they cannot be assigned values independently.
 
        Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR,
-       _pd_diffractogram.id, PD_PHASE_MASS.
+       _pd_diffractogram.id, PD_PHASE_MASS, PD_PROC_LS.
 ;