forked from COMCIFS/cif_core
-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathtempl_attr.cif
1059 lines (873 loc) · 32.3 KB
/
templ_attr.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
#\#CIF_2.0
##############################################################################
# #
# TEMPLATE DEFINITION ATTRIBUTES DICTIONARY #
# #
##############################################################################
data_TEMPL_ATTR
_dictionary.title TEMPL_ATTR
_dictionary.class Template
_dictionary.version 1.4.11
_dictionary.date 2025-03-27
_dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif
_dictionary.ddl_conformance 4.2.0
_description.text
;
This dictionary contains definition attribute sets that are common
to other CIF dictionaries and is imported by them.
;
#---------------------------------------------------------------------------
save_atom_site_label
_definition.update 2021-10-25
_description.text
;
This label is a unique identifier for a particular site in the
asymmetric unit of the crystal unit cell. It is made up of
components, _atom_site.label_component_0 to *_6, which may be
specified as separate data items. Component 0 usually matches one
of the specified _atom_type.symbol codes. This is not mandatory
if an _atom_site.type_symbol item is included in the atom site
list. The _atom_site.type_symbol always takes precedence over
an _atom_site.label in the identification of the atom type. The
label components 1 to 6 are optional, and normally only
components 0 and 1 are used. Note that components 0 and 1 are
concatenated, while all other components, if specified, are
separated by an underline character. Underline separators are
only used if higher-order components exist. If an intermediate
component is not used it may be omitted provided the underline
separators are inserted. For example the label 'C233__ggg' is
acceptable and represents the components C, 233, '', and ggg.
Each label may have a different number of components.
;
_type.purpose Encode
_type.source Assigned
_type.container Single
_type.contents Word
loop_
_description_example.case C12 Ca3g28 Fe3+17 H*251
C_a_phe_83_a_0 Zn_Zn_301_A_0
save_
save_restr_label
_definition.update 2021-10-25
_description.text
;
Labels of atom sites subtending distance or angle. Atom 2 is the apex for
angular restraints.
;
_name.linked_item_id '_atom_site.label'
_type.purpose Encode
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_atom_site_id
_definition.update 2021-10-25
_description.text
;
This label is a unique identifier for a particular site in the
asymmetric unit of the crystal unit cell.
;
_name.linked_item_id '_atom_site.label'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_rho_coeff
_definition.update 2024-03-28
_description.text
;
Specifies a multipole population coefficient P(l,m) for
the atom identified in _atom_rho_multipole.atom_label.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_rho_kappa
_definition.update 2024-03-28
_description.text
;
A radial function expansion-contraction coefficient
(κ = _atom_rho_multipole_kappa.base and
κ'(l) = _atom_rho_multipole_kappa.prime[l])
for the atom specified in _atom_rho_multipole.atom_label.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_rho_slater
_definition.update 2024-03-28
_description.text
;
Items used when the radial dependence of the valence
electron density, R(κ'(l),l,r), of the atom specified in
_atom_rho_multipole.atom_label is expressed as a Slater-type
function [Hansen & Coppens (1978), equation (3)]
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_matrix_pdb
_definition.update 2021-03-18
_description.text
;
Element of the PDB ORIGX matrix or vector.
;
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_matrix_w
_definition.update 2023-09-11
_description.text
;
Element of the matrix W defined by van Smaalen (1991); (1995)
;
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.default 0.0
_units.code none
save_
save_ms_index
_definition.update 2014-06-27
_description.text
;
Additional Miller indices needed to write the reciprocal vector
in the definition of _diffrn_refln_index.m_list,
_diffrn_standard_refln.index_m_list, _exptl_crystal_face.index_m_list.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Integer
save_
save_index_limit_max
_definition.update 2021-03-01
_description.text
;
Maximum value of the additional Miller indices appearing in
_diffrn_reflns.index_m_* and _reflns.index_m_*.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Integer
_units.code none
save_
save_index_limit_min
_definition.update 2021-03-01
_description.text
;
Minimum value of the additional Miller indices appearing in
_diffrn_reflns.index_m_* and _reflns.index_m_*.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Integer
_units.code none
save_
save_cell_angle
_definition.update 2023-07-01
_description.text
;
The angle between the bounding cell axes.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_enumeration.range 0.0:180.0
_units.code degrees
save_
save_cell_angle_su
_definition.update 2023-07-01
_description.text
;
Standard uncertainty of the angle between the bounding cell axes.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code degrees
save_
save_cell_length
_definition.update 2024-07-17
_description.text
;
The length of each cell axis.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_enumeration.range 0.0:
_units.code angstroms
save_
save_cell_length_su
_definition.update 2023-07-01
_description.text
;
Standard uncertainty of the length of each cell axis.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code angstroms
save_
save_site_symmetry
_definition.update 2025-03-27
_description.text
;
Data item specifying the symmetry operation codes applied to the atom
sites involved in a specific geometric configuration or other correlated
behaviour.
The symmetry code of each atom site as the symmetry-equivalent position
number 'n' and the cell translation number 'pqr'. These numbers are
combined to form the code 'n pqr' or n_pqr.
The character string n_pqr is composed as follows:
n refers to the symmetry operation that is applied to the
coordinates stored in _atom_site.fract_xyz. It must match
a number given in _space_group_symop.id (or one of its
aliases, such as _symmetry_equiv_pos_site_id).
p, q and r refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the related atom position. These translations (x,y,z) are related
to (p,q,r) by the relations
p = 5 + x
q = 5 + y
r = 5 + z
;
_type.purpose Composite
_type.source Derived
_type.container Single
_type.contents Symop
loop_
_description_example.case
_description_example.detail '4' '4th symmetry operation applied.'
'7_645' '7th symm. posn.; +a on x; -b on y.'
. 'No symmetry or translation to site.'
_enumeration.default 1_555
save_
save_cartn_coord
_definition.update 2012-05-07
_description.text
;
The atom site coordinates in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code angstroms
save_
save_cartn_coord_su
_definition.update 2023-07-01
_description.text
;
Standard uncertainty values of the atom site coordinates
in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code angstroms
save_
save_fract_coord
_definition.update 2012-05-07
_description.text
;
Atom site coordinates as fractions of the cell length values.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_fract_coord_su
_definition.update 2023-07-01
_description.text
;
Standard uncertainty value of the atom site coordinates
as fractions of the cell length values.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code none
save_
save_label_component
_definition.update 2021-10-21
_description.text
;
Component_0 is normally a code which matches identically with
one of the _atom_type.symbol codes. If this is the case then the
rules governing the _atom_type.symbol code apply. If, however,
the data item _atom_site.type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type.symbol rules.
Component_1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components_2 to 6 contain the identifier, residue, sequence,
asymmetry identifier and alternate codes, respectively. These
codes may be composed of any characters except an underline.
;
_type.purpose Encode
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_label_comp
_definition.update 2021-10-21
_description.text
;
See label_component_0 description.
;
_type.purpose Encode
_type.source Assigned
_type.container Single
_type.contents Word
save_
save_cartn_matrix
_definition.update 2021-07-21
_description.text
;
Matrix used to transform fractional coordinates in the ATOM_SITE category
to Cartesian coordinates. The axial alignments of this transformation are
described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 |
z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with
cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
b in plane YZ.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code angstroms
save_
save_cartn_vector
_definition.update 2021-07-21
_description.text
;
The 3x1 translation that is used with _atom_sites_cartn_transform.matrix
to transform fractional coordinates in the ATOM_SITE category to Cartesian
coordinates. The axial alignments of this transformation are described
in _atom_sites_Cartn_transform.axes.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code angstroms
save_
save_ncs_matrix_ij
_definition.update 2021-03-01
_description.text
;
The [I][J] element of the 3x3 matrix component of a
non-crystallographic symmetry operation.
;
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_rot_matrix_ij
_definition.update 2021-03-01
_description.text
;
The [I][J] element of the matrix used to rotate the subset of the
Cartesian coordinates in the ATOM_SITE category identified in the
STRUCT_BIOL_GEN category to give a view useful for describing the
structure. The conventions used in the rotation are described in
_struct_biol_view.details.
|x'| |11 12 13| |x|
|y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
|z'| |31 32 33| |z|
;
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_fract_matrix
_definition.update 2021-07-21
_description.text
;
Matrix used to transform Cartesian coordinates in the ATOM_SITE category
to fractional coordinates. The axial alignments of this transformation are
described in _atom_sites_fract_transform.axes. The 3x1 translation is
defined in _atom_sites_fract_transform.vector.
x' |11 12 13| x | 1 |
( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 |
z' |31 32 33| z | 3 |
The default transformation matrix uses Rollet's axial assignments with
cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
b in plane YZ.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms
save_
save_fract_vector
_definition.update 2021-07-21
_description.text
;
The 3x1 translation that is used with _atom_sites_fract_transform.matrix
to transform Cartesian coordinates in the ATOM_SITE category to fractional
coordinates. The axial alignments of this transformation are described
in _atom_sites_fract_transform.axes.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_aniso_bij
_definition.update 2025-03-27
_description.text
;
These are the standard anisotropic atomic displacement components, in
angstroms squared, which appear in the structure-factor term
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use of B for
reporting atomic displacement parameters. U, being directly proportional
to B, is preferred.
Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^).
Ref: Trueblood, K. N. et al. (1996). Acta Cryst. A52, 770-781.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code angstrom_squared
save_
save_aniso_bij_su
_definition.update 2025-03-27
_description.text
;
These are the standard uncertainty values (s.u.) for the standard
form of the B^ij^ anisotropic atomic displacement components (see
aniso_BIJ). Because these values are _type.purpose Measurand, the
s.u. values may in practice be auto generated as part of the
B^ij^ calculation.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code angstrom_squared
save_
save_aniso_betaij
_definition.update 2025-03-27
_description.text
;
These are the standard unitless anisotropic atomic displacement components
which appear in the structure factor term
T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }
h = the Miller indices
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends against the use
of β for reporting atomic displacement parameters; U is preferred.
Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^).
Ref: Trueblood, K. N. et al. (1996). Acta Cryst. A52, 770-781.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code none
save_
save_aniso_betaij_su
_definition.update 2025-03-27
_description.text
;
These are the standard uncertainty values (s.u.) for the standard
form of the β^ij^ anisotropic atomic displacement components (see
aniso_betaIJ). Because these values are _type.purpose Measurand, the
s.u. values may in practice be auto generated as part of the
β^ij^ calculation.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code none
save_
save_aniso_uij
_definition.update 2025-03-27
_description.text
;
These are the standard anisotropic atomic displacement components in
angstroms squared which appear in the structure-factor term
T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are entered by row.
The IUCr Commission on Nomenclature recommends the use of U for reporting
atomic displacement parameters.
Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^).
Ref: Trueblood, K. N. et al. (1996). Acta Cryst. A52, 770-781.
;
_type.purpose Measurand
_type.source Derived
_type.container Single
_type.contents Real
_units.code angstrom_squared
save_
save_aniso_uij_su
_definition.update 2025-03-27
_description.text
;
These are the standard uncertainty values (s.u.) for the standard
form of the U^ij^ anisotropic atomic displacement components (see
aniso_UIJ). Because these values are _type.purpose Measurand, the
s.u. values may in practice be auto generated as part of the
U^ij^ calculation.
;
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
_units.code angstrom_squared
save_
save_general_su
_type.purpose SU
_type.source Related
_type.container Single
_type.contents Real
save_
save_cromer_mann_coeff
_definition.update 2023-06-03
_description.text
;
The set of data items used to define Cromer-Mann coefficients
for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.
f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)
where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
of the incident radiation in angstroms.
Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
;
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
save_
save_hi_ang_fox_coeffs
_definition.update 2023-06-03
_description.text
;
The set of data items used to define Fox et al. coefficients
for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors.
f(s) = exp(Sum(c~i~ * s^i^, i=0:3))
where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
of the incident radiation in angstroms.
Ref: International Tables for Crystallography, Vol. C
(1991) Table 6.1.1.5
;
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
save_
save_miller_index
_definition.update 2013-04-16
_description.text
;
The index of a reciprocal space vector.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Integer
_units.code none
save_
save_orient_matrix
_definition.update 2012-05-07
_description.text
;
The set of data items which specify the elements of the matrix of
the orientation of the crystal axes to the diffractometer goniometer.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
_units.code none
save_
save_transf_matrix
_definition.update 2012-05-07
_description.text
;
The set of data items which specify the elements of the matrix
used to transform the reflection indices _diffrn_refln.hkl
into _refln.hkl.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
_units.code none
save_
save_face_angle
_definition.update 2013-04-15
_description.text
;
Diffractometer angle setting when the perpendicular to the specified
crystal face is aligned along a specified direction (e.g. the
bisector of the incident and reflected beams in an optical goniometer.
;
_type.purpose Measurand
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range -180.0:180.0
_units.code degrees
save_
save_orient_angle
_definition.update 2013-04-15
_description.text
;
Diffractometer angle of a reflection measured at the centre of the
diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_type.purpose Measurand
_type.source Recorded
_type.container Single
_type.contents Real
_enumeration.range -180.0:180.0
_units.code degrees
save_
save_diffr_angle
_definition.update 2013-04-15
_description.text
;
Diffractometer angle at which the intensity is measured. This was
calculated from the specified orientation matrix and the original
measured cell dimensions before any subsequent transformations.
;
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_enumeration.range -180.0:180.0
_units.code degrees
save_
save_display_colour
_definition.update 2019-01-09
_description.text
;
Integer value between 0 and 255 giving the intensity of a
specific colour component (red, green or blue) for the RGB
display colour code.
;
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Integer
_enumeration.range 0:255
_units.code none
save_
#=============================================================================
# The dictionary's attribute creation history.
#============================================================================
loop_
_dictionary_audit.version
_dictionary_audit.date
_dictionary_audit.revision
1.0.0 2005-12-12
;
Initial version of the TEMPLATES dictionary created from the
definitions used in CORE_3 dictionary version 3.5.02
;
1.0.1 2006-02-12
;
Remove dictionary attributes from a save frame.
Change category core_templates to template
;
1.2.1 2006-02-21
;
File structure to conform with prototype version dictionaries.
;
1.2.2 2006-03-07
;
Added the template _template.relational_id for the ddl3 dictionary.
;
1.2.3 2006-06-17
;
Apply DDL 3.6.01 changes
;
1.2.4 2006-06-29
;
Remove "_template" from the definition names.
Apply DDL 3.6.05 changes.
Change file name from templates.dic to com_att.dic
;
1.2.5 2006-09-07
;
Apply DDL 3.6.08 changes
;
1.2.6 2006-11-13
;
Apply DDL 3.6.10 changes
;
1.2.7 2006-12-14
;
Apply DDL 3.7.01 changes
;
1.2.8 2008-06-18
;
Change _type.purpose for Miller_index from Observed to Identify
;
1.3.1 2011-08-03
;
Remove definition.id lines in keeping with nested imports.
;
1.3.2 2011-12-01
;
Update the DDL version. No Matrix types present.
;
1.3.3 2012-05-07
;
Apply changes of 3.10.01 DDL version.
;
1.3.4 2012-10-16
;
Apply changes of 3.10.02 DDL version. "Label" becomes "Code".
;
1.3.5 2012-11-29
;
Add "_enumeration.def_index_id '_atom_type.symbol' "
to Cromer_Mann_coeff and hi_ang_Fox_coeffs.
;
1.3.6 2012-12-11
;
Add the templates Cartn_matrix and fract_matrix
;
1.4.1 2013-03-08
;
Changes arising from alerts issued by ALIGN.
;
1.4.2 2013-04-15
;
Removed description.common from all defs; inconsistent invocations
Changed types for 'diffrn_angle'
Added new frame for 'orient_angle'
;
1.4.3 2013-04-16
;
Changed type.source 'Measured' to 'Recorded'
Changed type.source 'Assigned' to 'Recorded' in Miller_index
;
1.4.4 2013-04-17
;
Changed type.source 'Quantity' to 'Number' or 'Encode'
;
1.4.5 2014-06-08
;
Added aniso_BIJ_su and aniso_UIJ_su
Added atom_site_fract_su and atom_site_cartn_su
;
1.4.6 2014-06-09
;
dummy top line added to all frames; this is skipped on import.
;
1.4.7 2014-06-12
;
Added attribute save frame "aniso_BIJ2"
Added attribute save frame "rot_matrix_IJ"
Added attribute save frame "ncs_matrix_IJ"
Added attribute save frame "atom_site_id"
Added attribute save frame "label_comp"
;
1.4.8 2014-06-27
;
Added attribute save frame "ms_index"
Added attribute save frame "matrix_w"
;
1.4.9 2019-09-25
;
Changed the '_type.purpose' from 'Encode' to 'Link' in the 'atom_site_id'
save frame.