matterviz 0.3.4 → 0.3.6

package/dist/symmetry/spacegroups.js

@@ -1,394 +0,0 @@
-// Space group to crystal system mappings and utilities
-// Crystal system ranges: [min, max] space group numbers (inclusive)
-export const CRYSTAL_SYSTEM_RANGES = {
-    triclinic: [1, 2],
-    monoclinic: [3, 15],
-    orthorhombic: [16, 74],
-    tetragonal: [75, 142],
-    trigonal: [143, 167],
-    hexagonal: [168, 194],
-    cubic: [195, 230],
-};
-// Colors matching pymatviz's spacegroup_bar
-export const CRYSTAL_SYSTEM_COLORS = {
-    triclinic: `red`,
-    monoclinic: `teal`,
-    orthorhombic: `blue`,
-    tetragonal: `green`,
-    trigonal: `orange`,
-    hexagonal: `purple`,
-    cubic: `darkred`,
-};
-// Ordered list of crystal systems (by space group number range)
-export const CRYSTAL_SYSTEMS = [
-    `triclinic`,
-    `monoclinic`,
-    `orthorhombic`,
-    `tetragonal`,
-    `trigonal`,
-    `hexagonal`,
-    `cubic`,
-];
-// Convert space group number to crystal system
-export function spacegroup_num_to_crystal_sys(spacegroup) {
-    for (const [system, [min, max]] of Object.entries(CRYSTAL_SYSTEM_RANGES)) {
-        if (spacegroup >= min && spacegroup <= max) {
-            return system;
-        }
-    }
-    return null;
-}
-// Convert space group (number or symbol) to crystal system
-export function spacegroup_to_crystal_sys(spacegroup) {
-    if (typeof spacegroup === `number`)
-        return spacegroup_num_to_crystal_sys(spacegroup);
-    // Try to parse as symbol
-    const number = SPACEGROUP_SYMBOL_TO_NUM[spacegroup];
-    if (number !== undefined)
-        return spacegroup_num_to_crystal_sys(number);
-    // Try to parse string as number
-    const parsed = parseInt(spacegroup, 10);
-    if (!isNaN(parsed))
-        return spacegroup_num_to_crystal_sys(parsed);
-    return null;
-}
-// Normalize space group input to number
-export function normalize_spacegroup(spacegroup) {
-    if (typeof spacegroup === `number`) {
-        return spacegroup >= 1 && spacegroup <= 230 ? spacegroup : null;
-    }
-    return SPACEGROUP_SYMBOL_TO_NUM[spacegroup] ?? null;
-}
-export const SPACEGROUP_SYMBOL_TO_NUM = {
-    // Triclinic
-    P1: 1,
-    'P-1': 2,
-    // Monoclinic
-    P2: 3,
-    P2_1: 4,
-    C2: 5,
-    Pm: 6,
-    Pc: 7,
-    Cm: 8,
-    Cc: 9,
-    'P2/m': 10,
-    'P2_1/m': 11,
-    'C2/m': 12,
-    'P2/c': 13,
-    'P2_1/c': 14,
-    'C2/c': 15,
-    // Orthorhombic
-    P222: 16,
-    P222_1: 17,
-    P2_12_12: 18,
-    P2_12_12_1: 19,
-    C222_1: 20,
-    C222: 21,
-    F222: 22,
-    I222: 23,
-    I2_12_12_1: 24,
-    Pmm2: 25,
-    Pmc2_1: 26,
-    Pcc2: 27,
-    Pma2: 28,
-    Pca2_1: 29,
-    Pnc2: 30,
-    Pmn2_1: 31,
-    Pba2: 32,
-    Pna2_1: 33,
-    Pnn2: 34,
-    Cmm2: 35,
-    Cmc2_1: 36,
-    Ccc2: 37,
-    Amm2: 38,
-    Aem2: 39,
-    Ama2: 40,
-    Aea2: 41,
-    Fmm2: 42,
-    Fdd2: 43,
-    Imm2: 44,
-    Iba2: 45,
-    Ima2: 46,
-    Pmmm: 47,
-    Pnnn: 48,
-    Pccm: 49,
-    Pban: 50,
-    Pmma: 51,
-    Pnna: 52,
-    Pmna: 53,
-    Pcca: 54,
-    Pbam: 55,
-    Pccn: 56,
-    Pbcm: 57,
-    Pnnm: 58,
-    Pmmn: 59,
-    Pbcn: 60,
-    Pbca: 61,
-    Pnma: 62,
-    Cmcm: 63,
-    Cmce: 64,
-    Cmmm: 65,
-    Cccm: 66,
-    Cmme: 67,
-    Ccce: 68,
-    Fmmm: 69,
-    Fddd: 70,
-    Immm: 71,
-    Ibam: 72,
-    Ibca: 73,
-    Imma: 74,
-    // Tetragonal
-    P4: 75,
-    P4_1: 76,
-    P4_2: 77,
-    P4_3: 78,
-    I4: 79,
-    I4_1: 80,
-    'P-4': 81,
-    'I-4': 82,
-    'P4/m': 83,
-    'P4_2/m': 84,
-    'P4/n': 85,
-    'P4_2/n': 86,
-    'I4/m': 87,
-    'I4_1/a': 88,
-    P422: 89,
-    P42_12: 90,
-    P4_122: 91,
-    P4_12_12: 92,
-    P4_222: 93,
-    P4_22_12: 94,
-    P4_322: 95,
-    P4_32_12: 96,
-    I422: 97,
-    I4_122: 98,
-    P4mm: 99,
-    P4bm: 100,
-    P4_2cm: 101,
-    P4_2nm: 102,
-    P4cc: 103,
-    P4nc: 104,
-    P4_2mc: 105,
-    P4_2bc: 106,
-    I4mm: 107,
-    I4cm: 108,
-    I4_1md: 109,
-    I4_1cd: 110,
-    'P-42m': 111,
-    'P-42c': 112,
-    'P-42_1m': 113,
-    'P-42_1c': 114,
-    'P-4m2': 115,
-    'P-4c2': 116,
-    'P-4b2': 117,
-    'P-4n2': 118,
-    'I-4m2': 119,
-    'I-4c2': 120,
-    'I-42m': 121,
-    'I-42d': 122,
-    'P4/mmm': 123,
-    'P4/mcc': 124,
-    'P4/nbm': 125,
-    'P4/nnc': 126,
-    'P4/mbm': 127,
-    'P4/mnc': 128,
-    'P4/nmm': 129,
-    'P4/ncc': 130,
-    'P4_2/mmc': 131,
-    'P4_2/mcm': 132,
-    'P4_2/nbc': 133,
-    'P4_2/nnm': 134,
-    'P4_2/mbc': 135,
-    'P4_2/mnm': 136,
-    'P4_2/nmc': 137,
-    'P4_2/ncm': 138,
-    'I4/mmm': 139,
-    'I4/mcm': 140,
-    'I4_1/amd': 141,
-    'I4_1/acd': 142,
-    P3: 143,
-    P3_1: 144,
-    P3_2: 145,
-    R3: 146,
-    'P-3': 147,
-    'R-3': 148,
-    // Trigonal
-    P312: 149,
-    P321: 150,
-    P3_112: 151,
-    P3_121: 152,
-    P3_212: 153,
-    P3_221: 154,
-    R32: 155,
-    P3m1: 156,
-    P31m: 157,
-    P3c1: 158,
-    P31c: 159,
-    R3m: 160,
-    R3c: 161,
-    'P-31m': 162,
-    'P-31c': 163,
-    'P-3m1': 164,
-    'P-3c1': 165,
-    'R-3m': 166,
-    'R-3c': 167,
-    // Hexagonal
-    P6: 168,
-    P6_1: 169,
-    P6_5: 170,
-    P6_2: 171,
-    P6_4: 172,
-    P6_3: 173,
-    'P-6': 174,
-    'P6/m': 175,
-    'P6_3/m': 176,
-    P622: 177,
-    P6_122: 178,
-    P6_522: 179,
-    P6_222: 180,
-    P6_422: 181,
-    P6_322: 182,
-    P6mm: 183,
-    P6cc: 184,
-    P6_3cm: 185,
-    P6_3mc: 186,
-    'P-6m2': 187,
-    'P-6c2': 188,
-    'P-62m': 189,
-    'P-62c': 190,
-    'P6/mmm': 191,
-    'P6/mcc': 192,
-    'P6_3/mcm': 193,
-    'P6_3/mmc': 194,
-    // Cubic
-    P23: 195,
-    F23: 196,
-    I23: 197,
-    P2_13: 198,
-    I2_13: 199,
-    'Pm-3': 200,
-    'Pn-3': 201,
-    'Fm-3': 202,
-    'Fd-3': 203,
-    'Im-3': 204,
-    'Pa-3': 205,
-    'Ia-3': 206,
-    P432: 207,
-    P4_232: 208,
-    F432: 209,
-    F4_132: 210,
-    I432: 211,
-    P4_332: 212,
-    P4_132: 213,
-    I4_132: 214,
-    'P-43m': 215,
-    'F-43m': 216,
-    'I-43m': 217,
-    'P-43n': 218,
-    'F-43c': 219,
-    'I-43d': 220,
-    'Pm-3m': 221,
-    'Pn-3n': 222,
-    'Pm-3n': 223,
-    'Pn-3m': 224,
-    'Fm-3m': 225,
-    'Fm-3c': 226,
-    'Fd-3m': 227,
-    'Fd-3c': 228,
-    'Im-3m': 229,
-    'Ia-3d': 230,
-    // Special cases
-    P121: 3,
-    P12_11: 4,
-    C121: 5,
-    P1m1: 6,
-    P1c1: 7,
-    C1m1: 8,
-    C1c1: 9,
-    'P12/m1': 10,
-    'P12_1/m1': 11,
-    'C12/m1': 12,
-    'P12/c1': 13,
-    'P12_1/c1': 14,
-    'C12/c1': 15,
-    'P2/m2/m2/m': 47,
-    'P2/n2/n2/n': 48,
-    'P2/c2/c2/m': 49,
-    'P2/b2/a2/n': 50,
-    'P2_1/m2/m2/a': 51,
-    'P2/n2_1/n2/a': 52,
-    'P2/m2/n2_1/a': 53,
-    'P2_1/c2/c2/a': 54,
-    'P2_1/b2_1/a2/m': 55,
-    'P2_1/c2_1/c2/n': 56,
-    'P2/b2_1/c2_1/m': 57,
-    'P2_1/n2_1/n2/m': 58,
-    'P2_1/m2_1/m2/n': 59,
-    'P2_1/b2/c2_1/n': 60,
-    'P2_1/b2_1/c2_1/a': 61,
-    'P2_1/n2_1/m2_1/a': 62,
-    'C2/m2/c2_1/m': 63,
-    'C2/m2/c2_1/e': 64,
-    'C2/m2/m2/m': 65,
-    'C2/c2/c2/m': 66,
-    'C2/m2/m2/e': 67,
-    'C2/c2/c2/e': 68,
-    'F2/m2/m2/m': 69,
-    'F2/d2/d2/d': 70,
-    'I2/m2/m2/m': 71,
-    'I2/b2/a2/m': 72,
-    'I2/b2/c2/a': 73,
-    'I2/m2/m2/a': 74,
-    'P4/m2/m2/m': 123,
-    'P4/m2/c2/c': 124,
-    'P4/n2/b2/m': 125,
-    'P4/n2/n2/c': 126,
-    'P4/m2_1/bm': 127,
-    'P4/m2_1/nc': 128,
-    'P4/n2_1/mm': 129,
-    'P4/n2_1/cc': 130,
-    'P4_2/m2/m2/c': 131,
-    'P4_2/m2/c2/m': 132,
-    'P4_2/n2/b2/c': 133,
-    'P4_2/n2/n2/m': 134,
-    'P4_2/m2_1/b2/c': 135,
-    'P4_2/m2_1/n2/m': 136,
-    'P4_2/n2_1/m2/c': 137,
-    'P4_2/n2_1/c2/m': 138,
-    'I4/m2/m2/m': 139,
-    'I4/m2/c2/m': 140,
-    'I4_1/a2/m2/d': 141,
-    'I4_1/a2/c2/d': 142,
-    'P-312/m': 162,
-    'P-312/c': 163,
-    'P-32/m1': 164,
-    'P-32/c1': 165,
-    'R-32/m': 166,
-    'R-32/c': 167,
-    'P6/m2/m2/m': 191,
-    'P6/m2/c2/c': 192,
-    'P6_3/m2/c2/m': 193,
-    'P6_3/m2/m2/c': 194,
-    'P2/m-3': 200,
-    'P2/n-3': 201,
-    'F2/m-3': 202,
-    'F2/d-3': 203,
-    'I2/m-3': 204,
-    'P2_1/a-3': 205,
-    'I2_1/a-3': 206,
-    'P4/m-32/m': 221,
-    'P4/n-32/n': 222,
-    'P4_2/m-32/n': 223,
-    'P4_2/n-32/m': 224,
-    'F4/m-32/m': 225,
-    'F4/m-32/c': 226,
-    'F4_1/d-32/m': 227,
-    'F4_1/d-32/c': 228,
-    'I4/m-32/m': 229,
-    'I4_1/a-32/d': 230,
-};
-export const SPACEGROUP_NUM_TO_SYMBOL = Object.entries(SPACEGROUP_SYMBOL_TO_NUM).reduce((acc, [symbol, num]) => {
-    if (!acc[num])
-        acc[num] = symbol;
-    return acc;
-}, {});