|
17 | 17 | '''Space group classes and definitions from mmLib and sgtbx. |
18 | 18 | ''' |
19 | 19 |
|
20 | | -from diffpy.Structure.spacegroupmod import * |
21 | | -from diffpy.Structure.mmlibspacegroups import * |
22 | | -from diffpy.Structure.sgtbxspacegroups import * |
23 | | - |
| 20 | +from diffpy.Structure.spacegroupmod import SymOp, SpaceGroup |
| 21 | +from diffpy.Structure.mmlibspacegroups import mmLibSpaceGroupList |
| 22 | +from diffpy.Structure.sgtbxspacegroups import sgtbxSpaceGroupList |
24 | 23 |
|
25 | 24 | # all spacegroup definitions |
26 | 25 | SpaceGroupList = mmLibSpaceGroupList + sgtbxSpaceGroupList |
@@ -92,5 +91,199 @@ def _buildSGLookupTable(): |
92 | 91 | return |
93 | 92 | _sg_lookup_table = {} |
94 | 93 |
|
| 94 | +# Import SpaceGroup objects -------------------------------------------------- |
| 95 | + |
| 96 | +from diffpy.Structure.spacegroupmod import ( |
| 97 | + Rot_X_Y_Z, Rot_mX_mY_mZ, Rot_mX_Y_mZ, Rot_X_mY_Z, |
| 98 | + Rot_mX_mY_Z, Rot_X_mY_mZ, Rot_mX_Y_Z, Rot_X_Y_mZ, |
| 99 | + Rot_mY_X_Z, Rot_Y_mX_Z, Rot_Y_mX_mZ, Rot_mY_X_mZ, |
| 100 | + Rot_Y_X_mZ, Rot_mY_mX_mZ, Rot_mY_mX_Z, Rot_Y_X_Z, |
| 101 | + Rot_mY_XmY_Z, Rot_mXY_mX_Z, Rot_Z_X_Y, Rot_Y_Z_X, |
| 102 | + Rot_Y_mXY_mZ, Rot_XmY_X_mZ, Rot_mZ_mX_mY, Rot_mY_mZ_mX, |
| 103 | + Rot_mXY_Y_mZ, Rot_X_XmY_mZ, Rot_XmY_mY_mZ, Rot_mX_mXY_mZ, |
| 104 | + Rot_mX_mZ_mY, Rot_mZ_mY_mX, Rot_mXY_Y_Z, Rot_X_XmY_Z, |
| 105 | + Rot_XmY_mY_Z, Rot_mX_mXY_Z, Rot_X_Z_Y, Rot_Z_Y_X, |
| 106 | + Rot_Y_mXY_Z, Rot_XmY_X_Z, Rot_mY_XmY_mZ, Rot_mXY_mX_mZ, |
| 107 | + Rot_Z_mX_mY, Rot_mZ_mX_Y, Rot_mZ_X_mY, Rot_mY_Z_mX, |
| 108 | + Rot_Y_mZ_mX, Rot_mY_mZ_X, Rot_mZ_X_Y, Rot_Z_X_mY, |
| 109 | + Rot_Z_mX_Y, Rot_Y_mZ_X, Rot_mY_Z_X, Rot_Y_Z_mX, |
| 110 | + Rot_X_Z_mY, Rot_mX_Z_Y, Rot_X_mZ_Y, Rot_Z_Y_mX, |
| 111 | + Rot_Z_mY_X, Rot_mZ_Y_X, Rot_mX_Z_mY, Rot_mX_mZ_Y, |
| 112 | + Rot_X_mZ_mY, Rot_Z_mY_mX, Rot_mZ_Y_mX, Rot_mZ_mY_X, |
| 113 | + Tr_0_0_0, Tr_0_12_0, Tr_12_12_0, Tr_0_0_12, |
| 114 | + Tr_12_12_12, Tr_0_12_12, Tr_12_0_12, Tr_12_0_0, |
| 115 | + Tr_14_14_14, Tr_14_34_34, Tr_34_14_34, Tr_34_34_14, |
| 116 | + Tr_0_0_14, Tr_0_0_34, Tr_0_12_14, Tr_12_0_34, |
| 117 | + Tr_12_12_14, Tr_12_12_34, Tr_0_12_34, Tr_12_0_14, |
| 118 | + Tr_0_0_13, Tr_0_0_23, Tr_23_13_13, Tr_13_23_23, |
| 119 | + Tr_23_13_56, Tr_13_23_16, Tr_0_0_56, Tr_0_0_16, |
| 120 | + Tr_34_14_14, Tr_34_34_34, Tr_14_14_34, Tr_14_34_14, |
| 121 | +) |
| 122 | + |
| 123 | +from diffpy.Structure.mmlibspacegroups import ( |
| 124 | + sg1, sg2, sg3, sg4, sg5, sg6, sg7, sg8, |
| 125 | + sg9, sg10, sg11, sg12, sg13, sg14, sg15, sg16, |
| 126 | + sg17, sg18, sg19, sg20, sg21, sg22, sg23, sg24, |
| 127 | + sg25, sg26, sg27, sg28, sg29, sg30, sg31, sg32, |
| 128 | + sg33, sg34, sg35, sg36, sg37, sg38, sg39, sg40, |
| 129 | + sg41, sg42, sg43, sg44, sg45, sg46, sg47, sg48, |
| 130 | + sg49, sg50, sg51, sg52, sg53, sg54, sg55, sg56, |
| 131 | + sg57, sg58, sg59, sg60, sg61, sg62, sg63, sg64, |
| 132 | + sg65, sg66, sg67, sg68, sg69, sg70, sg71, sg72, |
| 133 | + sg73, sg74, sg75, sg76, sg77, sg78, sg79, sg80, |
| 134 | + sg81, sg82, sg83, sg84, sg85, sg86, sg87, sg88, |
| 135 | + sg89, sg90, sg91, sg92, sg93, sg94, sg95, sg96, |
| 136 | + sg97, sg98, sg99, sg100, sg101, sg102, sg103, sg104, |
| 137 | + sg105, sg106, sg107, sg108, sg109, sg110, sg111, sg112, |
| 138 | + sg113, sg114, sg115, sg116, sg117, sg118, sg119, sg120, |
| 139 | + sg121, sg122, sg123, sg124, sg125, sg126, sg127, sg128, |
| 140 | + sg129, sg130, sg131, sg132, sg133, sg134, sg135, sg136, |
| 141 | + sg137, sg138, sg139, sg140, sg141, sg142, sg143, sg144, |
| 142 | + sg145, sg146, sg1146, sg147, sg148, sg1148, sg149, sg150, |
| 143 | + sg151, sg152, sg153, sg154, sg155, sg1155, sg156, sg157, |
| 144 | + sg158, sg159, sg160, sg1160, sg161, sg1161, sg162, sg163, |
| 145 | + sg164, sg165, sg166, sg1166, sg167, sg1167, sg168, sg169, |
| 146 | + sg170, sg171, sg172, sg173, sg174, sg175, sg176, sg177, |
| 147 | + sg178, sg179, sg180, sg181, sg182, sg183, sg184, sg185, |
| 148 | + sg186, sg187, sg188, sg189, sg190, sg191, sg192, sg193, |
| 149 | + sg194, sg195, sg196, sg197, sg198, sg199, sg200, sg201, |
| 150 | + sg202, sg203, sg204, sg205, sg206, sg207, sg208, sg209, |
| 151 | + sg210, sg211, sg212, sg213, sg214, sg215, sg216, sg217, |
| 152 | + sg218, sg219, sg220, sg221, sg222, sg223, sg224, sg225, |
| 153 | + sg226, sg227, sg228, sg229, sg230, sg1003, sg1004, sg3004, |
| 154 | + sg1005, sg2005, sg3005, sg1006, sg1007, sg1008, sg1009, sg1010, |
| 155 | + sg1011, sg1012, sg1013, sg1014, sg1015, sg1017, sg2017, sg1018, |
| 156 | + sg2018, sg3018, sg1020, sg1021, sg1022, sg1023, sg1059, sg1094, |
| 157 | + sg1197, |
| 158 | +) |
| 159 | + |
| 160 | +from diffpy.Structure.sgtbxspacegroups import ( |
| 161 | + sg2003, sg2004, sg4005, sg5005, sg6005, sg7005, sg8005, sg9005, |
| 162 | + sg10005, sg2006, sg2007, sg3007, sg4007, sg5007, sg6007, sg7007, |
| 163 | + sg8007, sg2008, sg3008, sg4008, sg5008, sg6008, sg7008, sg8008, |
| 164 | + sg2009, sg3009, sg4009, sg5009, sg6009, sg7009, sg8009, sg9009, |
| 165 | + sg10009, sg11009, sg12009, sg13009, sg14009, sg15009, sg16009, |
| 166 | + sg17009, sg2010, sg2011, sg2012, sg3012, sg4012, sg5012, sg6012, |
| 167 | + sg7012, sg8012, sg2013, sg3013, sg4013, sg5013, sg6013, sg7013, |
| 168 | + sg8013, sg2014, sg3014, sg4014, sg5014, sg6014, sg7014, sg8014, |
| 169 | + sg2015, sg3015, sg4015, sg5015, sg6015, sg7015, sg8015, sg9015, |
| 170 | + sg10015, sg11015, sg12015, sg13015, sg14015, sg15015, sg16015, |
| 171 | + sg17015, sg2020, sg3020, sg2021, sg3021, sg1025, sg2025, sg1026, |
| 172 | + sg2026, sg3026, sg4026, sg5026, sg1027, sg2027, sg1028, sg2028, |
| 173 | + sg3028, sg4028, sg5028, sg1029, sg2029, sg3029, sg4029, sg5029, |
| 174 | + sg1030, sg2030, sg3030, sg4030, sg5030, sg1031, sg2031, sg3031, |
| 175 | + sg4031, sg5031, sg1032, sg2032, sg1033, sg2033, sg3033, sg4033, |
| 176 | + sg5033, sg1034, sg2034, sg1035, sg2035, sg1036, sg2036, sg3036, |
| 177 | + sg4036, sg5036, sg1037, sg2037, sg1038, sg2038, sg3038, sg4038, |
| 178 | + sg5038, sg1039, sg2039, sg3039, sg4039, sg5039, sg1040, sg2040, |
| 179 | + sg3040, sg4040, sg5040, sg1041, sg2041, sg3041, sg4041, sg5041, |
| 180 | + sg1042, sg2042, sg1043, sg2043, sg1044, sg2044, sg1045, sg2045, |
| 181 | + sg1046, sg2046, sg3046, sg4046, sg5046, sg1049, sg2049, sg1050, |
| 182 | + sg2050, sg3050, sg4050, sg1051, sg2051, sg3051, sg4051, sg5051, |
| 183 | + sg1052, sg2052, sg3052, sg4052, sg5052, sg1053, sg2053, sg3053, |
| 184 | + sg4053, sg5053, sg1054, sg2054, sg3054, sg4054, sg5054, sg1055, |
| 185 | + sg2055, sg1056, sg2056, sg1057, sg2057, sg3057, sg4057, sg5057, |
| 186 | + sg1058, sg2058, sg2059, sg3059, sg4059, sg5059, sg1060, sg2060, |
| 187 | + sg3060, sg4060, sg5060, sg1061, sg1062, sg2062, sg3062, sg4062, |
| 188 | + sg5062, sg1063, sg2063, sg3063, sg4063, sg5063, sg1064, sg2064, |
| 189 | + sg3064, sg4064, sg5064, sg1065, sg2065, sg1066, sg2066, sg1067, |
| 190 | + sg2067, sg3067, sg4067, sg5067, sg1068, sg2068, sg3068, sg4068, |
| 191 | + sg5068, sg6068, sg7068, sg1072, sg2072, sg1073, sg1074, sg2074, |
| 192 | + sg3074, sg4074, sg5074, |
| 193 | +) |
| 194 | + |
| 195 | +# silence pyflakes checker |
| 196 | +assert all(o is not None for o in (SpaceGroup, SymOp, |
| 197 | + Rot_X_Y_Z, Rot_mX_mY_mZ, Rot_mX_Y_mZ, Rot_X_mY_Z, |
| 198 | + Rot_mX_mY_Z, Rot_X_mY_mZ, Rot_mX_Y_Z, Rot_X_Y_mZ, |
| 199 | + Rot_mY_X_Z, Rot_Y_mX_Z, Rot_Y_mX_mZ, Rot_mY_X_mZ, |
| 200 | + Rot_Y_X_mZ, Rot_mY_mX_mZ, Rot_mY_mX_Z, Rot_Y_X_Z, |
| 201 | + Rot_mY_XmY_Z, Rot_mXY_mX_Z, Rot_Z_X_Y, Rot_Y_Z_X, |
| 202 | + Rot_Y_mXY_mZ, Rot_XmY_X_mZ, Rot_mZ_mX_mY, Rot_mY_mZ_mX, |
| 203 | + Rot_mXY_Y_mZ, Rot_X_XmY_mZ, Rot_XmY_mY_mZ, Rot_mX_mXY_mZ, |
| 204 | + Rot_mX_mZ_mY, Rot_mZ_mY_mX, Rot_mXY_Y_Z, Rot_X_XmY_Z, |
| 205 | + Rot_XmY_mY_Z, Rot_mX_mXY_Z, Rot_X_Z_Y, Rot_Z_Y_X, |
| 206 | + Rot_Y_mXY_Z, Rot_XmY_X_Z, Rot_mY_XmY_mZ, Rot_mXY_mX_mZ, |
| 207 | + Rot_Z_mX_mY, Rot_mZ_mX_Y, Rot_mZ_X_mY, Rot_mY_Z_mX, |
| 208 | + Rot_Y_mZ_mX, Rot_mY_mZ_X, Rot_mZ_X_Y, Rot_Z_X_mY, |
| 209 | + Rot_Z_mX_Y, Rot_Y_mZ_X, Rot_mY_Z_X, Rot_Y_Z_mX, |
| 210 | + Rot_X_Z_mY, Rot_mX_Z_Y, Rot_X_mZ_Y, Rot_Z_Y_mX, |
| 211 | + Rot_Z_mY_X, Rot_mZ_Y_X, Rot_mX_Z_mY, Rot_mX_mZ_Y, |
| 212 | + Rot_X_mZ_mY, Rot_Z_mY_mX, Rot_mZ_Y_mX, Rot_mZ_mY_X, |
| 213 | + Tr_0_0_0, Tr_0_12_0, Tr_12_12_0, Tr_0_0_12, |
| 214 | + Tr_12_12_12, Tr_0_12_12, Tr_12_0_12, Tr_12_0_0, |
| 215 | + Tr_14_14_14, Tr_14_34_34, Tr_34_14_34, Tr_34_34_14, |
| 216 | + Tr_0_0_14, Tr_0_0_34, Tr_0_12_14, Tr_12_0_34, |
| 217 | + Tr_12_12_14, Tr_12_12_34, Tr_0_12_34, Tr_12_0_14, |
| 218 | + Tr_0_0_13, Tr_0_0_23, Tr_23_13_13, Tr_13_23_23, |
| 219 | + Tr_23_13_56, Tr_13_23_16, Tr_0_0_56, Tr_0_0_16, |
| 220 | + Tr_34_14_14, Tr_34_34_34, Tr_14_14_34, Tr_14_34_14, |
| 221 | + sg1, sg2, sg3, sg4, sg5, sg6, sg7, sg8, |
| 222 | + sg9, sg10, sg11, sg12, sg13, sg14, sg15, sg16, |
| 223 | + sg17, sg18, sg19, sg20, sg21, sg22, sg23, sg24, |
| 224 | + sg25, sg26, sg27, sg28, sg29, sg30, sg31, sg32, |
| 225 | + sg33, sg34, sg35, sg36, sg37, sg38, sg39, sg40, |
| 226 | + sg41, sg42, sg43, sg44, sg45, sg46, sg47, sg48, |
| 227 | + sg49, sg50, sg51, sg52, sg53, sg54, sg55, sg56, |
| 228 | + sg57, sg58, sg59, sg60, sg61, sg62, sg63, sg64, |
| 229 | + sg65, sg66, sg67, sg68, sg69, sg70, sg71, sg72, |
| 230 | + sg73, sg74, sg75, sg76, sg77, sg78, sg79, sg80, |
| 231 | + sg81, sg82, sg83, sg84, sg85, sg86, sg87, sg88, |
| 232 | + sg89, sg90, sg91, sg92, sg93, sg94, sg95, sg96, |
| 233 | + sg97, sg98, sg99, sg100, sg101, sg102, sg103, sg104, |
| 234 | + sg105, sg106, sg107, sg108, sg109, sg110, sg111, sg112, |
| 235 | + sg113, sg114, sg115, sg116, sg117, sg118, sg119, sg120, |
| 236 | + sg121, sg122, sg123, sg124, sg125, sg126, sg127, sg128, |
| 237 | + sg129, sg130, sg131, sg132, sg133, sg134, sg135, sg136, |
| 238 | + sg137, sg138, sg139, sg140, sg141, sg142, sg143, sg144, |
| 239 | + sg145, sg146, sg1146, sg147, sg148, sg1148, sg149, sg150, |
| 240 | + sg151, sg152, sg153, sg154, sg155, sg1155, sg156, sg157, |
| 241 | + sg158, sg159, sg160, sg1160, sg161, sg1161, sg162, sg163, |
| 242 | + sg164, sg165, sg166, sg1166, sg167, sg1167, sg168, sg169, |
| 243 | + sg170, sg171, sg172, sg173, sg174, sg175, sg176, sg177, |
| 244 | + sg178, sg179, sg180, sg181, sg182, sg183, sg184, sg185, |
| 245 | + sg186, sg187, sg188, sg189, sg190, sg191, sg192, sg193, |
| 246 | + sg194, sg195, sg196, sg197, sg198, sg199, sg200, sg201, |
| 247 | + sg202, sg203, sg204, sg205, sg206, sg207, sg208, sg209, |
| 248 | + sg210, sg211, sg212, sg213, sg214, sg215, sg216, sg217, |
| 249 | + sg218, sg219, sg220, sg221, sg222, sg223, sg224, sg225, |
| 250 | + sg226, sg227, sg228, sg229, sg230, sg1003, sg1004, sg3004, |
| 251 | + sg1005, sg2005, sg3005, sg1006, sg1007, sg1008, sg1009, sg1010, |
| 252 | + sg1011, sg1012, sg1013, sg1014, sg1015, sg1017, sg2017, sg1018, |
| 253 | + sg2018, sg3018, sg1020, sg1021, sg1022, sg1023, sg1059, sg1094, |
| 254 | + sg1197, |
| 255 | + sg2003, sg2004, sg4005, sg5005, sg6005, sg7005, sg8005, sg9005, |
| 256 | + sg10005, sg2006, sg2007, sg3007, sg4007, sg5007, sg6007, sg7007, |
| 257 | + sg8007, sg2008, sg3008, sg4008, sg5008, sg6008, sg7008, sg8008, |
| 258 | + sg2009, sg3009, sg4009, sg5009, sg6009, sg7009, sg8009, sg9009, |
| 259 | + sg10009, sg11009, sg12009, sg13009, sg14009, sg15009, sg16009, |
| 260 | + sg17009, sg2010, sg2011, sg2012, sg3012, sg4012, sg5012, sg6012, |
| 261 | + sg7012, sg8012, sg2013, sg3013, sg4013, sg5013, sg6013, sg7013, |
| 262 | + sg8013, sg2014, sg3014, sg4014, sg5014, sg6014, sg7014, sg8014, |
| 263 | + sg2015, sg3015, sg4015, sg5015, sg6015, sg7015, sg8015, sg9015, |
| 264 | + sg10015, sg11015, sg12015, sg13015, sg14015, sg15015, sg16015, |
| 265 | + sg17015, sg2020, sg3020, sg2021, sg3021, sg1025, sg2025, sg1026, |
| 266 | + sg2026, sg3026, sg4026, sg5026, sg1027, sg2027, sg1028, sg2028, |
| 267 | + sg3028, sg4028, sg5028, sg1029, sg2029, sg3029, sg4029, sg5029, |
| 268 | + sg1030, sg2030, sg3030, sg4030, sg5030, sg1031, sg2031, sg3031, |
| 269 | + sg4031, sg5031, sg1032, sg2032, sg1033, sg2033, sg3033, sg4033, |
| 270 | + sg5033, sg1034, sg2034, sg1035, sg2035, sg1036, sg2036, sg3036, |
| 271 | + sg4036, sg5036, sg1037, sg2037, sg1038, sg2038, sg3038, sg4038, |
| 272 | + sg5038, sg1039, sg2039, sg3039, sg4039, sg5039, sg1040, sg2040, |
| 273 | + sg3040, sg4040, sg5040, sg1041, sg2041, sg3041, sg4041, sg5041, |
| 274 | + sg1042, sg2042, sg1043, sg2043, sg1044, sg2044, sg1045, sg2045, |
| 275 | + sg1046, sg2046, sg3046, sg4046, sg5046, sg1049, sg2049, sg1050, |
| 276 | + sg2050, sg3050, sg4050, sg1051, sg2051, sg3051, sg4051, sg5051, |
| 277 | + sg1052, sg2052, sg3052, sg4052, sg5052, sg1053, sg2053, sg3053, |
| 278 | + sg4053, sg5053, sg1054, sg2054, sg3054, sg4054, sg5054, sg1055, |
| 279 | + sg2055, sg1056, sg2056, sg1057, sg2057, sg3057, sg4057, sg5057, |
| 280 | + sg1058, sg2058, sg2059, sg3059, sg4059, sg5059, sg1060, sg2060, |
| 281 | + sg3060, sg4060, sg5060, sg1061, sg1062, sg2062, sg3062, sg4062, |
| 282 | + sg5062, sg1063, sg2063, sg3063, sg4063, sg5063, sg1064, sg2064, |
| 283 | + sg3064, sg4064, sg5064, sg1065, sg2065, sg1066, sg2066, sg1067, |
| 284 | + sg2067, sg3067, sg4067, sg5067, sg1068, sg2068, sg3068, sg4068, |
| 285 | + sg5068, sg6068, sg7068, sg1072, sg2072, sg1073, sg1074, sg2074, |
| 286 | + sg3074, sg4074, sg5074, |
| 287 | +)) |
95 | 288 |
|
96 | 289 | # End of file |
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