From b8134151da6ae3a5e3ba98c87a11020e725e0419 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Thu, 28 Nov 2024 15:34:16 +0200 Subject: [PATCH 1/3] Replace old names with modern dot-separated alternatives. --- cif_twin.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_twin.dic b/cif_twin.dic index 805b964..7937552 100644 --- a/cif_twin.dic +++ b/cif_twin.dic @@ -942,11 +942,11 @@ save_twin_refln.include_status ; h ; - does not satisfy _refine_ls_d_res_high + does not satisfy _refine_ls.d_res_high ; l ; - does not satisfy _refine_ls_d_res_low + does not satisfy _refine_ls.d_res_low ; _enumeration.default o From 2ed86c81c87462662f5464b820660a56d2887f2f Mon Sep 17 00:00:00 2001 From: vaitkus Date: Thu, 28 Nov 2024 15:39:05 +0200 Subject: [PATCH 2/3] Fix data name in dREL code. --- cif_twin.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_twin.dic b/cif_twin.dic index 7937552..b9534ab 100644 --- a/cif_twin.dic +++ b/cif_twin.dic @@ -719,7 +719,7 @@ save_twin_refln.f_squared_calc reflection is modelled according to the method of Pratt, Coyle and Ibers as follows: - _twin_refln.F_squared_calc = osf * Sum (mf * _reflnr._F_squared_calc) + _twin_refln.F_squared_calc = osf * Sum (mf * _refln.F_squared_calc) where osf is the overall scale factor, mf is the mass fraction, From 1fe83f537dcae054c257e3691cf6e16fb6ed0ab1 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Thu, 28 Nov 2024 15:43:46 +0200 Subject: [PATCH 3/3] Correct data name in description. --- cif_twin.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_twin.dic b/cif_twin.dic index b9534ab..2d24ff7 100644 --- a/cif_twin.dic +++ b/cif_twin.dic @@ -1054,7 +1054,7 @@ save_twin_refln.individual_id The unique identifier of the twin individual whose Miller indices are given in _twin_refln.index_hkl. - The ID must match a _twin.individual_id in the + The ID must match a _twin_individual.id in the TWIN_INDIVIDUAL category. The list reference includes both _twin_refln.datum_id and