@chemistry/space-groups 2.9.0 → 3.0.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (20) hide show
  1. package/README.md +8 -5
  2. package/dist/index.d.ts +3 -2
  3. package/dist/index.d.ts.map +1 -0
  4. package/dist/index.js +3 -0
  5. package/dist/index.js.map +1 -0
  6. package/dist/space-group-data.d.ts +1 -0
  7. package/dist/space-group-data.d.ts.map +1 -0
  8. package/dist/space-group-data.js +10533 -0
  9. package/dist/space-group-data.js.map +1 -0
  10. package/dist/space-group.d.ts +17 -16
  11. package/dist/space-group.d.ts.map +1 -0
  12. package/dist/space-group.js +142 -0
  13. package/dist/space-group.js.map +1 -0
  14. package/dist/space-groups.d.ts +3 -0
  15. package/dist/space-groups.d.ts.map +1 -0
  16. package/dist/space-groups.js +2 -1
  17. package/dist/space-groups.js.map +1 -1
  18. package/package.json +48 -37
  19. package/LICENSE.md +0 -22
  20. package/package-lock.json +0 -5
package/dist/space-group-data.js.map ADDED
@@ -0,0 +1 @@
1
+ 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package/dist/space-group.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import { SpaceGroupInfo } from "./space-group-data";
1
+ import { SpaceGroupInfo } from './space-group-data';
2
2
  export declare enum CrystalSystem {
3
3
  Triclinic = "Triclinic",
4
4
  Monoclinic = "Monoclinic",
@@ -9,30 +9,31 @@ export declare enum CrystalSystem {
9
9
  Cubic = "Cubic"
10
10
  }
11
11
  export declare enum UnitCellCentring {
12
- P = "P",
13
- A = "A",
14
- B = "B",
15
- C = "C",
16
- I = "I",
17
- F = "F",
12
+ P = "P",// Primitive
13
+ A = "A",// Base Centered on A faces only
14
+ B = "B",// Base Centered on B faces only
15
+ C = "C",// Base Centered on C faces only
16
+ I = "I",// Body Centered
17
+ F = "F",// Face Centered
18
18
  R = "R"
19
19
  }
20
20
  export declare enum UnitCellCentringType {
21
21
  Primitive = "Primitive",
22
22
  BaseCentered = "BaseCentered",
23
23
  BodyCentered = "BodyCentered",
24
- FaceCentered = " FaceCentered"
24
+ FaceCentered = "FaceCentered"
25
25
  }
26
26
  export declare class SpaceGroup {
27
- static getById(id: number): SpaceGroupInfo;
28
- static getByHMName(hmName: string): SpaceGroupInfo;
29
- static getByHallName(hallName: string): SpaceGroupInfo;
30
- static getCrystalSystem(sg: SpaceGroupInfo): CrystalSystem;
31
- static getUnitCellCentring(sg: SpaceGroupInfo): UnitCellCentring;
32
- static getCentringType(sg: SpaceGroupInfo): UnitCellCentringType;
33
- static getUniqueSpaceGroupsList(): Array<{
27
+ static getById(id: number): SpaceGroupInfo | null;
28
+ static getByHMName(hmName: string): SpaceGroupInfo | null;
29
+ static getByHallName(hallName: string): SpaceGroupInfo | null;
30
+ static getCrystalSystem(sg: SpaceGroupInfo): CrystalSystem | null;
31
+ static getUnitCellCentring(sg: SpaceGroupInfo): UnitCellCentring | null;
32
+ static getCentringType(sg: SpaceGroupInfo): UnitCellCentringType | null;
33
+ static getUniqueSpaceGroupsList(): {
34
34
  id: number;
35
35
  hm: string;
36
36
  hs: string;
37
- }>;
37
+ }[];
38
38
  }
39
+ //# sourceMappingURL=space-group.d.ts.map
package/dist/space-group.d.ts.map ADDED
@@ -0,0 +1 @@
1
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package/dist/space-group.js ADDED
@@ -0,0 +1,142 @@
1
+ import { SpaceGroupsData } from './space-group-data';
2
+ export var CrystalSystem;
3
+ (function (CrystalSystem) {
4
+ CrystalSystem["Triclinic"] = "Triclinic";
5
+ CrystalSystem["Monoclinic"] = "Monoclinic";
6
+ CrystalSystem["Orthorhombic"] = "Orthorhombic";
7
+ CrystalSystem["Tetragonal"] = "Tetragonal";
8
+ CrystalSystem["Trigonal"] = "Trigonal";
9
+ CrystalSystem["Hexagonal"] = "Hexagonal";
10
+ CrystalSystem["Cubic"] = "Cubic";
11
+ })(CrystalSystem || (CrystalSystem = {}));
12
+ export var UnitCellCentring;
13
+ (function (UnitCellCentring) {
14
+ UnitCellCentring["P"] = "P";
15
+ UnitCellCentring["A"] = "A";
16
+ UnitCellCentring["B"] = "B";
17
+ UnitCellCentring["C"] = "C";
18
+ UnitCellCentring["I"] = "I";
19
+ UnitCellCentring["F"] = "F";
20
+ UnitCellCentring["R"] = "R";
21
+ })(UnitCellCentring || (UnitCellCentring = {}));
22
+ export var UnitCellCentringType;
23
+ (function (UnitCellCentringType) {
24
+ UnitCellCentringType["Primitive"] = "Primitive";
25
+ UnitCellCentringType["BaseCentered"] = "BaseCentered";
26
+ UnitCellCentringType["BodyCentered"] = "BodyCentered";
27
+ UnitCellCentringType["FaceCentered"] = "FaceCentered";
28
+ })(UnitCellCentringType || (UnitCellCentringType = {}));
29
+ export class SpaceGroup {
30
+ static getById(id) {
31
+ for (const sg of SpaceGroupsData) {
32
+ if (sg.id === id) {
33
+ return { ...sg, s: sg.s.slice(0) };
34
+ }
35
+ }
36
+ return null;
37
+ }
38
+ static getByHMName(hmName) {
39
+ const hm = (hmName || '').split(':')[0].trim();
40
+ for (const sg of SpaceGroupsData) {
41
+ if (sg.hm === hm) {
42
+ return { ...sg, s: sg.s.slice(0) };
43
+ }
44
+ }
45
+ return null;
46
+ }
47
+ static getByHallName(hallName) {
48
+ const hs = hallName || '';
49
+ for (const sg of SpaceGroupsData) {
50
+ if (sg.hs === hs) {
51
+ return { ...sg, s: sg.s.slice(0) };
52
+ }
53
+ }
54
+ return null;
55
+ }
56
+ static getCrystalSystem(sg) {
57
+ if (sg.id >= 1 && sg.id <= 2) {
58
+ return CrystalSystem.Triclinic;
59
+ }
60
+ if (sg.id >= 3 && sg.id <= 15) {
61
+ return CrystalSystem.Monoclinic;
62
+ }
63
+ if (sg.id >= 16 && sg.id <= 74) {
64
+ return CrystalSystem.Orthorhombic;
65
+ }
66
+ if (sg.id >= 75 && sg.id <= 142) {
67
+ return CrystalSystem.Tetragonal;
68
+ }
69
+ if (sg.id >= 143 && sg.id <= 167) {
70
+ return CrystalSystem.Trigonal;
71
+ }
72
+ if (sg.id >= 168 && sg.id <= 194) {
73
+ return CrystalSystem.Hexagonal;
74
+ }
75
+ if (sg.id >= 195 && sg.id <= 230) {
76
+ return CrystalSystem.Cubic;
77
+ }
78
+ return null;
79
+ }
80
+ static getUnitCellCentring(sg) {
81
+ const hermannMauguinName = sg.hm || '';
82
+ const laticeType = hermannMauguinName[0];
83
+ if (laticeType === 'P') {
84
+ return UnitCellCentring.P;
85
+ }
86
+ if (laticeType === 'A') {
87
+ return UnitCellCentring.A;
88
+ }
89
+ if (laticeType === 'B') {
90
+ return UnitCellCentring.B;
91
+ }
92
+ if (laticeType === 'C') {
93
+ return UnitCellCentring.C;
94
+ }
95
+ if (laticeType === 'I') {
96
+ return UnitCellCentring.I;
97
+ }
98
+ if (laticeType === 'F') {
99
+ return UnitCellCentring.F;
100
+ }
101
+ if (laticeType === 'R') {
102
+ return UnitCellCentring.R;
103
+ }
104
+ return null;
105
+ }
106
+ static getCentringType(sg) {
107
+ const ucc = SpaceGroup.getUnitCellCentring(sg);
108
+ if (ucc === UnitCellCentring.P) {
109
+ return UnitCellCentringType.Primitive;
110
+ }
111
+ if (ucc === UnitCellCentring.A || ucc === UnitCellCentring.B || ucc === UnitCellCentring.C) {
112
+ return UnitCellCentringType.BaseCentered;
113
+ }
114
+ if (ucc === UnitCellCentring.F) {
115
+ return UnitCellCentringType.FaceCentered;
116
+ }
117
+ if (ucc === UnitCellCentring.I) {
118
+ return UnitCellCentringType.BodyCentered;
119
+ }
120
+ if (ucc === UnitCellCentring.R) {
121
+ return UnitCellCentringType.Primitive;
122
+ }
123
+ return null;
124
+ }
125
+ static getUniqueSpaceGroupsList() {
126
+ const resList = [];
127
+ const isSGPushed = new Array(230);
128
+ for (const sgInfo of SpaceGroupsData) {
129
+ const sgId = sgInfo.id;
130
+ if (!isSGPushed[sgId]) {
131
+ isSGPushed[sgId] = true;
132
+ resList.push({
133
+ id: sgInfo.id,
134
+ hm: sgInfo.hm,
135
+ hs: sgInfo.hs,
136
+ });
137
+ }
138
+ }
139
+ return resList;
140
+ }
141
+ }
142
+ //# sourceMappingURL=space-group.js.map
package/dist/space-group.js.map ADDED
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package/dist/space-groups.d.ts ADDED
@@ -0,0 +1,3 @@
1
+ export * from './space-group';
2
+ export * from './space-group-data';
3
+ //# sourceMappingURL=space-groups.d.ts.map
package/dist/space-groups.d.ts.map ADDED
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