From 43b093302897f92ada32af5661e9a9009745fec5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 23:04:02 +0800 Subject: [PATCH 1/2] examples PD_PROC_LS --- cif_pow.dic | 67 ++++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 66 insertions(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f86..f3f26f4 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -10426,7 +10426,7 @@ 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 @@ -10445,6 +10445,69 @@ 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× 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 with the id of + the given GUID. The peak intensities are calculated out to a point + where the intensity is 0.005× 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 @@ -12830,4 +12893,6 @@ save_ Updated descriptions of data items linked to _pd_data.point_id to clarify that identical values refer to the same data point in each disparate loop; they cannot be assigned values independently. + + Added exmaples to PD_PROC_LS ; From 95c8c60a2a25fe906e06c8f9e4c9226fdfabefb3 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 19:03:01 +0800 Subject: [PATCH 2/2] phrasing --- cif_pow.dic | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index f3f26f4..f617200 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -10459,7 +10459,7 @@ save_PD_PROC_LS ; 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× the intensity at the peak maximum, or + 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 ; @@ -10500,12 +10500,13 @@ save_PD_PROC_LS ; ; ; - The PD_PROC_LS information applies to the diffractogram with the id of - the given GUID. The peak intensities are calculated out to a point - where the intensity is 0.005× 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. + 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_