From 088605251ddb7777f9b4ee1bc2b6ac289c647cc1 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Wed, 7 Feb 2024 14:52:33 +0200 Subject: [PATCH 1/3] Replace aliases with main data names in descriptions and examples. --- cif_mag.dic | 88 ++++++++++++++++++++++++++--------------------------- 1 file changed, 44 insertions(+), 44 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 06e0ffe..a673b75 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -61,18 +61,18 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR _description_example.detail ; loop_ - _cell_wave_vector_seq_id - _cell_wave_vector_x - _cell_wave_vector_y - _cell_wave_vector_z + _cell_wave_vector.seq_id + _cell_wave_vector.x + _cell_wave_vector.y + _cell_wave_vector.z 1 0.30000 0.30000 0.00000 2 -0.60000 0.30000 0.00000 loop_ - _atom_site_Fourier_wave_vector_seq_id - _atom_site_Fourier_wave_vector_x - _atom_site_Fourier_wave_vector_y - _atom_site_Fourier_wave_vector_z - _atom_site_Fourier_wave_vector_q_coeff + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.x + _atom_site_Fourier_wave_vector.y + _atom_site_Fourier_wave_vector.z + _atom_site_Fourier_wave_vector.q_coeff 1 -0.30000 0.60000 0.00000 [1 1] 2 -0.60000 0.30000 0.00000 [0 1] 3 -0.30000 -0.30000 0.00000 [-1 0] @@ -80,23 +80,23 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR ; Example 1 - Hypothetical example showing the modulation wave vector components expressed using the array data item - _atom_site_Fourier_wave_vector_q_coeff. + _atom_site_Fourier_wave_vector.q_coeff. ; ; loop_ - _cell_wave_vector_seq_id - _cell_wave_vector_x - _cell_wave_vector_y - _cell_wave_vector_z + _cell_wave_vector.seq_id + _cell_wave_vector.x + _cell_wave_vector.y + _cell_wave_vector.z 1 0.30000 0.30000 0.00000 2 -0.60000 0.30000 0.00000 loop_ - _atom_site_Fourier_wave_vector_seq_id - _atom_site_Fourier_wave_vector_x - _atom_site_Fourier_wave_vector_y - _atom_site_Fourier_wave_vector_z - _atom_site_Fourier_wave_vector_q1_coeff - _atom_site_Fourier_wave_vector_q2_coeff + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.x + _atom_site_Fourier_wave_vector.y + _atom_site_Fourier_wave_vector.z + _atom_site_Fourier_wave_vector.q1_coeff + _atom_site_Fourier_wave_vector.q2_coeff 1 -0.30000 0.60000 0.00000 1 1 2 -0.60000 0.30000 0.00000 0 1 3 -0.30000 -0.30000 0.00000 -1 0 @@ -1189,19 +1189,19 @@ save_ATOM_SITE_MOMENT_FOURIER_PARAM _description_example.case ; loop_ - _cell_wave_vector_seq_id - _cell_wave_vector_x - _cell_wave_vector_y - _cell_wave_vector_z + _cell_wave_vector.seq_id + _cell_wave_vector.x + _cell_wave_vector.y + _cell_wave_vector.z 1 0.30000 0.30000 0.00000 2 -0.60000 0.30000 0.00000 loop_ - _atom_site_Fourier_wave_vector_seq_id - _atom_site_Fourier_wave_vector_x - _atom_site_Fourier_wave_vector_y - _atom_site_Fourier_wave_vector_z - _atom_site_Fourier_wave_vector_q1_coeff - _atom_site_Fourier_wave_vector_q2_coeff + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.x + _atom_site_Fourier_wave_vector.y + _atom_site_Fourier_wave_vector.z + _atom_site_Fourier_wave_vector.q1_coeff + _atom_site_Fourier_wave_vector.q2_coeff 1 -0.30000 0.60000 0.00000 1 1 2 -0.60000 0.30000 0.00000 0 1 3 -0.30000 -0.30000 0.00000 -1 0 @@ -1295,27 +1295,27 @@ save_atom_site_moment_fourier_param.cos_symmform _description_example.case ; loop_ - _cell_wave_vector_seq_id - _cell_wave_vector_x - _cell_wave_vector_y - _cell_wave_vector_z + _cell_wave_vector.seq_id + _cell_wave_vector.x + _cell_wave_vector.y + _cell_wave_vector.z 1 0.30000 0.30000 0.00000 2 -0.60000 0.30000 0.00000 loop_ - _atom_site_Fourier_wave_vector_seq_id - _atom_site_Fourier_wave_vector_x - _atom_site_Fourier_wave_vector_y - _atom_site_Fourier_wave_vector_z - _atom_site_Fourier_wave_vector_q1_coeff - _atom_site_Fourier_wave_vector_q2_coeff + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.x + _atom_site_Fourier_wave_vector.y + _atom_site_Fourier_wave_vector.z + _atom_site_Fourier_wave_vector.q1_coeff + _atom_site_Fourier_wave_vector.q2_coeff 1 -0.30000 0.60000 0.00000 1 1 2 -0.60000 0.30000 0.00000 0 1 3 -0.30000 -0.30000 0.00000 -1 0 loop_ - _atom_site_moment_Fourier_id - _atom_site_moment_Fourier_atom_site_label - _atom_site_moment_Fourier_wave_vector_seq_id - _atom_site_moment_Fourier_axis + _atom_site_moment_Fourier.id + _atom_site_moment_Fourier.atom_site_label + _atom_site_moment_Fourier.wave_vector_seq_id + _atom_site_moment_Fourier.axis _atom_site_moment_Fourier_param.cos _atom_site_moment_Fourier_param.sin _atom_site_moment_Fourier_param.cos_symmform From b137441bce6324696e3297310b9599d1f27575ef Mon Sep 17 00:00:00 2001 From: vaitkus Date: Wed, 7 Feb 2024 15:00:42 +0200 Subject: [PATCH 2/3] Correct category names in descriptions and changelog. --- cif_mag.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index a673b75..1d8c40c 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -645,7 +645,7 @@ save_ATOM_SITE_ROTATION magnetic) symmetry groups are appropriate. This is a child category of the ATOM_SITE category, though pivot-site rotations will typically be listed in a separate loop; the category items mirror those of defined - for the _ATOM_SITE_MOMENT category. + for the ATOM_SITE_MOMENT category. ; _name.category_id ATOM_SITE _name.object_id ATOM_SITE_ROTATION @@ -4371,7 +4371,7 @@ save_ ; 0.9.6 2016-10-10 ; - Moved _space_group.magn_ items to new category _space_group_magn + Moved _space_group.magn_ items to new category SPACE_GROUP_MAGN. ; 0.9.7 2016-12-16 ; @@ -4380,7 +4380,7 @@ save_ 0.9.8 2018-08-24 ; Added _atom_site_moment.magnitude, improved descriptions of - _atom_site_moment .cartesion* items, corrected and improved *_symmform + _atom_site_moment.Cartn* items, corrected and improved *_symmform descriptions. Created the atom_site_rotation category. (B Campbell) ; 0.9.9 2024-01-19 From 2762451f6eb200103f017be3f727f308491fda6d Mon Sep 17 00:00:00 2001 From: vaitkus Date: Wed, 7 Feb 2024 15:01:39 +0200 Subject: [PATCH 3/3] Move both parts of "non-magnetic" to the same line. --- cif_mag.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 1d8c40c..768673e 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -641,8 +641,8 @@ save_ATOM_SITE_ROTATION that rigid bodies be explicitly defined. Because magnetic moments and rotations are both axial rather than polar vectors, their descriptive requirements are highly analogous, except that static - rotations are insensitive to time-reversal, so that normal (non- - magnetic) symmetry groups are appropriate. This is a child category + rotations are insensitive to time-reversal, so that normal (non-magnetic) + symmetry groups are appropriate. This is a child category of the ATOM_SITE category, though pivot-site rotations will typically be listed in a separate loop; the category items mirror those of defined for the ATOM_SITE_MOMENT category.