@@ -222,7 +222,7 @@ save_ATOM_SITE_ANHARMONIC_ADP
222222 environment variation induced by the modulation, the components of
223223 the tensors describing the anharmonicity could become also modulated.
224224 In that case, the additional modulation parameters would be
225- described by items belong to the _ATOM_SITE_ANHARMONIC_ADP_FOURIER
225+ described by items belong to the ATOM_SITE_ANHARMONIC_ADP_FOURIER
226226 category.
227227
228228 References: Kuznetsov, P.I., Stratonovich, R.L. & Tikhonov, V.I. (1960).
@@ -1126,7 +1126,7 @@ save_atom_site_anharmonic_adp_fourier_param.phase
11261126 _definition.update 2025-10-20
11271127 _description.text
11281128;
1129- _The phase [\q(j...)n/2\\p], in cycles, of the complex amplitude
1129+ The phase [\q(j...)n/2\\p], in cycles, of the complex amplitude
11301130 corresponding to the Fourier term defined by
11311131 _atom_site_anharmonic_ADP_Fourier.atom_site_label,
11321132 _atom_site_anharmonic_ADP_Fourier.tens_elem and
@@ -1179,7 +1179,7 @@ save_atom_site_anharmonic_adp_fourier_param.sin
11791179 The sine coefficient [T(j...)sn] corresponding to the Fourier term
11801180 defined by _atom_site_anharmonic_ADP_Fourier.atom_site_label,
11811181 _atom_site_anharmonic_ADP_Fourier.tens_elem and
1182- _atom_site_anharmonic_AD_Fourier .wave_vector_seq_id.
1182+ _atom_site_anharmonic_ADP_Fourier .wave_vector_seq_id.
11831183;
11841184 _name.category_id atom_site_anharmonic_ADP_Fourier_param
11851185 _name.object_id sin
@@ -1343,7 +1343,7 @@ save_atom_site_anharmonic_adp_legendre.tens_elem
13431343 A label identifying the anharmonic ADP tensor elements of a given
13441344 atom whose modulation is being parameterized by Legendre polynomials.
13451345 This code must match one of the codes listed in
1346- 'atom_site_anharmonic_ADP .tens_elem.
1346+ _atom_site_anharmonic_ADP .tens_elem.
13471347;
13481348 _name.category_id atom_site_anharmonic_ADP_Legendre
13491349 _name.object_id tens_elem
@@ -2280,7 +2280,7 @@ save_atom_site_displace_fourier_param.cos
22802280 The cosine coefficient (Acn) corresponding to the Fourier term defined
22812281 by _atom_site_displace_Fourier.atom_site_label,
22822282 _atom_site_displace_Fourier.axis and
2283- _atom_site_displace_Fourier_wave_vector.seq_id .
2283+ _atom_site_displace_Fourier.wave_vector_seq_id .
22842284;
22852285 _name.category_id atom_site_displace_Fourier_param
22862286 _name.object_id cos
@@ -3057,7 +3057,7 @@ save_atom_site_displace_ortho.func_id
30573057;
30583058 A code identifying the orthogonalized function used in the
30593059 structural model to describe the displacive modulation of an atom
3060- or rigid group. This code must match _atom_sites_ortho_func_id .
3060+ or rigid group. This code must match _atom_sites_ortho.func_id .
30613061;
30623062 _name.category_id atom_site_displace_ortho
30633063 _name.object_id func_id
@@ -4092,7 +4092,7 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR
40924092 details about the wave vectors of the Fourier terms used in the
40934093 structural model to describe the atomic modulation functions. They
40944094 are linear combinations with integer coefficients of the independent
4095- wave vectors given in the _cell_wave_vector. list. Therefore, wave
4095+ wave vectors given in the CELL_WAVE_VECTOR list. Therefore, wave
40964096 vectors are expressed with respect to the three-dimensional reciprocal
40974097 basis that spans the lattice of main reflections. However, in the
40984098 case of composites these wave vectors are expressed with respect to
@@ -4105,11 +4105,11 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR
41054105 or expressed as k=n(1)q(1)+...+n(p)q(p), where p is given by
41064106 _cell_modulation_dimension (with a maximum value of 8).
41074107
4108- In that case, _atom_site_Fourier_wave_vector.coeff contains the
4108+ In that case, _atom_site_Fourier_wave_vector.q_coeff contains the
41094109 coefficients that express a given k as a linear combination of the
41104110 independent wave vectors given in the CELL_WAVE_VECTOR category. The
41114111 enumeration of the independent wave vectors (1,2, ...,9) is given by
4112- the value of _atom_site_Fourier_wave_vector_ .q_coeff_seq_id matching
4112+ the value of _atom_site_Fourier_wave_vector .q_coeff_seq_id matching
41134113 the corresponding value of _cell_wave_vector.seq_id.
41144114
41154115;
@@ -4537,7 +4537,7 @@ save_atom_site_fourier_wave_vector.q_coeff
45374537 of the _cell_modulation_dimension independent wave vectors given in
45384538 CELL_WAVE_VECTOR category. The enumeration of the independent wave
45394539 vectors (1,2, ...,9) is given by thes value of
4540- _atom_site_Fourier_wave_vector_ .q_coeff_seq_id matching the
4540+ _atom_site_Fourier_wave_vector .q_coeff_seq_id matching the
45414541 corresponding value of _cell_wave_vector.seq_id
45424542;
45434543 _name.category_id atom_site_Fourier_wave_vector
@@ -5628,7 +5628,7 @@ save_ATOM_SITE_OCC_ORTHO
56285628
56295629 Data items in the ATOM_SITE_OCC_ORTHO category record
56305630 details about the orthogonalized functions (see
5631- ATOM_SITE_DISPLACE_ORTHO)defined to solve correlation problems
5631+ ATOM_SITE_DISPLACE_ORTHO) defined to solve correlation problems
56325632 during the refinement of the occupational modulation when the atomic
56335633 domain of a given atom is restricted by a crenel function. The
56345634 functions are constructed selecting Fourier harmonics until the
@@ -5715,7 +5715,7 @@ save_atom_site_occ_ortho.func_id
57155715;
57165716 A code identifying the orthogonalized function used in the
57175717 structural model to describe the occupational modulation of an atom
5718- or rigid group. This code must match _atom_sites_ortho_func_id .
5718+ or rigid group. This code must match _atom_sites_ortho.func_id .
57195719;
57205720 _name.category_id atom_site_occ_ortho
57215721 _name.object_id func_id
@@ -7135,7 +7135,7 @@ save_atom_site_rot_ortho.func_id
71357135 structural model to describe the displacive modulation of an atom
71367136 or rigid group. In the case of a rigid group, it applies only
71377137 to the rotational part of the distortion. This code must match
7138- _atom_sites_ortho_func_id .
7138+ _atom_sites_ortho.func_id .
71397139;
71407140 _name.category_id atom_site_rot_ortho
71417141 _name.object_id func_id
@@ -7740,7 +7740,7 @@ save_atom_site_rot_zigzag.atom_site_label
77407740 a zigzag function that describes the rotational part of its displacive
77417741 modulation is being defined. This code must match the _atom_site.label
77427742 of the associated coordinate list and conform to the rules described
7743- in_atom_site .label.
7743+ in _atom_site .label.
77447744;
77457745 _name.category_id atom_site_rot_zigzag
77467746 _name.object_id atom_site_label
@@ -9769,7 +9769,7 @@ save_atom_sites_ortho.coeff_cos_list
97699769 _description.text
97709770;
97719771 The list of cosine components of an orthogonalized function
9772- labeled by atom_sites_ortho .func_id corresponding to the wave
9772+ labeled by _atom_sites_ortho .func_id corresponding to the wave
97739773 vector list given by _atom_sites_ortho.wave_vector_seq_id_list
97749774;
97759775 _name.category_id atom_sites_ortho
@@ -9791,7 +9791,7 @@ save_atom_sites_ortho.coeff_sin_list
97919791 _description.text
97929792;
97939793 The list of sine components of an orthogonalized function
9794- labeled by atom_sites_ortho .func_id corresponding to the wave
9794+ labeled by _atom_sites_ortho .func_id corresponding to the wave
97959795 vector list given by _atom_sites_ortho.wave_vector_seq_id_list
97969796;
97979797 _name.category_id atom_sites_ortho
@@ -15981,7 +15981,7 @@ save_geom_hbond.angle_dha_av
1598115981 _description.text
1598215982;
1598315983 The average value of the angle subtended by the sites identified by
15984- the _geom_hbond key names.The hydrogen at site *_H is at the apex
15984+ the GEOM_HBOND key names. The hydrogen at site *_H is at the apex
1598515985 of the angle.
1598615986;
1598715987 _name.category_id geom_hbond
@@ -16021,7 +16021,7 @@ save_geom_hbond.angle_dha_max
1602116021 _description.text
1602216022;
1602316023 The maximum value of the angle subtended by the sites identified by
16024- the _geom_hbond key names.The hydrogen at site *_H is at the apex
16024+ the GEOM_HBOND key names. The hydrogen at site *_H is at the apex
1602516025 of the angle.
1602616026;
1602716027 _name.category_id geom_hbond
@@ -16061,7 +16061,7 @@ save_geom_hbond.angle_dha_min
1606116061 _description.text
1606216062;
1606316063 The minimum value of the angle subtended by the sites identified by
16064- the _geom_hbond key names.The hydrogen at site *_H is at the apex
16064+ the GEOM_HBOND key names. The hydrogen at site *_H is at the apex
1606516065 of the angle.
1606616066;
1606716067 _name.category_id geom_hbond
@@ -16101,7 +16101,7 @@ save_geom_hbond.distance_da_av
1610116101 _description.text
1610216102;
1610316103 The average distance between the donor and acceptor sites in the
16104- hydrogen bond identified by the _geom_hbond key names.
16104+ hydrogen bond identified by the GEOM_HBOND key names.
1610516105;
1610616106 _name.category_id geom_hbond
1610716107 _name.object_id distance_DA_av
@@ -16140,7 +16140,7 @@ save_geom_hbond.distance_da_max
1614016140 _description.text
1614116141;
1614216142 The maximum distance between the donor and acceptor sites in the
16143- hydrogen bond identified by the _geom_hbond key names.
16143+ hydrogen bond identified by the GEOM_HBOND key names.
1614416144;
1614516145 _name.category_id geom_hbond
1614616146 _name.object_id distance_DA_max
@@ -16179,7 +16179,7 @@ save_geom_hbond.distance_da_min
1617916179 _description.text
1618016180;
1618116181 The minimum distance between the donor and acceptor sites in the
16182- hydrogen bond identified by the _geom_hbond key names.
16182+ hydrogen bond identified by the GEOM_HBOND key names.
1618316183;
1618416184 _name.category_id geom_hbond
1618516185 _name.object_id distance_DA_min
@@ -16218,7 +16218,7 @@ save_geom_hbond.distance_dh_av
1621816218 _description.text
1621916219;
1622016220 The average distance between the donor and hydrogen sites in the
16221- hydrogen bond identified by the _geom_hbond key names.
16221+ hydrogen bond identified by the GEOM_HBOND key names.
1622216222;
1622316223 _name.category_id geom_hbond
1622416224 _name.object_id distance_DH_av
@@ -16239,7 +16239,6 @@ save_geom_hbond.distance_dh_av_su
1623916239;
1624016240 Standard uncertainty of the average angle given in
1624116241 _geom_hbond.distance_DH_av.
16242-
1624316242;
1624416243 _name.category_id geom_hbond
1624516244 _name.object_id distance_DH_av_su
@@ -16258,7 +16257,7 @@ save_geom_hbond.distance_dh_max
1625816257 _description.text
1625916258;
1626016259 The maximum distance between the donor and hydrogen sites in the
16261- hydrogen bond identified by the _geom_hbond key names.
16260+ hydrogen bond identified by the GEOM_HBOND key names.
1626216261;
1626316262 _name.category_id geom_hbond
1626416263 _name.object_id distance_DH_max
@@ -16297,7 +16296,7 @@ save_geom_hbond.distance_dh_min
1629716296 _description.text
1629816297;
1629916298 The minimum distance between the donor and hydrogen sites in the
16300- hydrogen bond identified by the _geom_hbond key names.
16299+ hydrogen bond identified by the GEOM_HBOND key names.
1630116300;
1630216301 _name.category_id geom_hbond
1630316302 _name.object_id distance_DH_min
@@ -16336,7 +16335,7 @@ save_geom_hbond.distance_ha_av
1633616335 _description.text
1633716336;
1633816337 The average distance between the hydrogen and acceptor sites in the
16339- hydrogen bond identified by the _geom_hbond key names.
16338+ hydrogen bond identified by the GEOM_HBOND key names.
1634016339;
1634116340 _name.category_id geom_hbond
1634216341 _name.object_id distance_HA_av
@@ -16375,7 +16374,7 @@ save_geom_hbond.distance_ha_max
1637516374 _description.text
1637616375;
1637716376 The maximum distance between the hydrogen and acceptor sites in the
16378- hydrogen bond identified by the _geom_hbond key names.
16377+ hydrogen bond identified by the GEOM_HBOND key names.
1637916378;
1638016379 _name.category_id geom_hbond
1638116380 _name.object_id distance_HA_max
@@ -16414,7 +16413,7 @@ save_geom_hbond.distance_ha_min
1641416413 _description.text
1641516414;
1641616415 The minimum distance between the hydrogen and acceptor sites in the
16417- hydrogen bond identified by the _geom_hbond key names.
16416+ hydrogen bond identified by the GEOM_HBOND key names.
1641816417;
1641916418 _name.category_id geom_hbond
1642016419 _name.object_id distance_HA_min
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