matterviz 0.3.4 → 0.3.6

package/dist/src/lib/symmetry/spacegroups.ts

@@ -0,0 +1,404 @@
+// Space group to crystal system mappings and utilities
+
+// Crystal system ranges: [min, max] space group numbers (inclusive)
+export const CRYSTAL_SYSTEM_RANGES: Record<CrystalSystem, [number, number]> = {
+  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: Record<CrystalSystem, string> = {
+  triclinic: `red`,
+  monoclinic: `teal`,
+  orthorhombic: `blue`,
+  tetragonal: `green`,
+  trigonal: `orange`,
+  hexagonal: `purple`,
+  cubic: `darkred`,
+} as const
+
+// Ordered list of crystal systems (by space group number range)
+export const CRYSTAL_SYSTEMS = [
+  `triclinic`,
+  `monoclinic`,
+  `orthorhombic`,
+  `tetragonal`,
+  `trigonal`,
+  `hexagonal`,
+  `cubic`,
+] as const
+export type CrystalSystem = (typeof CRYSTAL_SYSTEMS)[number]
+
+// Convert space group number to crystal system
+export function spacegroup_num_to_crystal_sys(spacegroup: number): CrystalSystem | null {
+  for (const [system, [min, max]] of Object.entries(CRYSTAL_SYSTEM_RANGES)) {
+    if (spacegroup >= min && spacegroup <= max) {
+      return system as CrystalSystem
+    }
+  }
+  return null
+}
+
+// Convert space group (number or symbol) to crystal system
+export function spacegroup_to_crystal_sys(spacegroup: number | string): CrystalSystem | null {
+  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: number | string) {
+  if (typeof spacegroup === `number`) {
+    return spacegroup >= 1 && spacegroup <= 230 ? spacegroup : null
+  }
+  return SPACEGROUP_SYMBOL_TO_NUM[spacegroup] ?? null
+}
+
+export const SPACEGROUP_SYMBOL_TO_NUM: Record<string, number> = {
+  // 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,
+} as const
+
+export const SPACEGROUP_NUM_TO_SYMBOL = Object.entries(SPACEGROUP_SYMBOL_TO_NUM).reduce<
+  Record<number, string>
+>((acc, [symbol, num]) => {
+  if (!acc[num]) acc[num] = symbol
+  return acc
+}, {})