| /dports/science/libccp4/libccp4-6.5.1/ccp4/ |
| H A D | csymlib.c | 82 { CCP4SPG *spacegroup; in ccp4spg_load_spacegroup() local
365 spacegroup->chb[k][1],spacegroup->chb[k][2]); in ccp4spg_load_spacegroup()
595 if (spacegroup) free(spacegroup); in ccp4spg_load_spacegroup()
602 if (spacegroup) free(spacegroup); in ccp4spg_load_spacegroup()
625 strcpy(spacegroup->mapasu_ccp4_descr,spacegroup->mapasu_zero_descr); in ccp4spg_load_spacegroup()
626 spacegroup->mapasu_ccp4[0] = spacegroup->mapasu_zero[0]; in ccp4spg_load_spacegroup()
627 spacegroup->mapasu_ccp4[1] = spacegroup->mapasu_zero[1]; in ccp4spg_load_spacegroup()
628 spacegroup->mapasu_ccp4[2] = spacegroup->mapasu_zero[2]; in ccp4spg_load_spacegroup()
632 spacegroup->mapasu_zero[1],spacegroup->mapasu_zero[2]); in ccp4spg_load_spacegroup()
634 spacegroup->mapasu_ccp4[1],spacegroup->mapasu_ccp4[2]); in ccp4spg_load_spacegroup()
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| /dports/science/libccp4/libccp4-6.5.1/fortran/ |
| H A D | csymlib_f.c | 106 if ( spacegroup ) ccp4spg_free(&spacegroup); in ccp4spg_mem_tidy()
334 if ( spacegroup ) ccp4spg_free(&spacegroup);
460 if (!spacegroup) {
592 if ( spacegroup ) ccp4spg_free(&spacegroup);
646 if (spacegroup) {
994 if ( spacegroup ) ccp4spg_free(&spacegroup); in ccp4spg_register_by_ccp4_num()
1010 if ( spacegroup ) ccp4spg_free(&spacegroup); in ccp4spg_register_by_symops()
1066 if ( spacegroup ) ccp4spg_free(&spacegroup);
1077 if ( spacegroup ) ccp4spg_free(&spacegroup);
1467 if (!spacegroup || spacegroup->spg_ccp4_num != *lspgrp) {
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| /dports/science/py-ase/ase-3.22.0/ase/spacegroup/ |
| H A D | utils.py | 4 from .spacegroup import Spacegroup, _SPACEGROUP
20 spacegroup: _SPACEGROUP,
33 spacegroup = Spacegroup(spacegroup)
43 spacegroup: Spacegroup,
57 sites, _ = spacegroup.equivalent_sites(basis)
67 return _get_basis(scaled_positions, spacegroup)
95 if spacegroup is not None:
104 spacegroup: _SPACEGROUP = None,
137 use_spglib = _can_use_spglib(spacegroup=spacegroup)
150 if spacegroup is None:
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| H A D | __init__.py | 1 from ase.spacegroup.spacegroup import Spacegroup, get_spacegroup
2 from ase.spacegroup.xtal import crystal
3 from ase.spacegroup.crystal_data import (get_bravais_class, get_point_group,
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| /dports/science/berkeleygw/BGW-2.0.0/MeanField/spglib-1.0.9/ |
| H A D | spacegroup.c | 46 Spacegroup spacegroup; in spa_get_spacegroup() local
58 spacegroup.number = 0; in spa_get_spacegroup()
64 return spacegroup; in spa_get_spacegroup()
70 Spacegroup spacegroup; in spa_get_spacegroup_with_primitive() local
75 spacegroup.number = 0; in spa_get_spacegroup_with_primitive()
79 return spacegroup; in spa_get_spacegroup_with_primitive()
99 Spacegroup spacegroup; in get_spacegroup() local
104 spacegroup.number = 0; in get_spacegroup()
118 spacegroup.number = 0; in get_spacegroup()
144 spacegroup.number = 0; in get_spacegroup()
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| H A D | spglib_f_meta.c | 168 extern void spg_get_international_( int *spacegroup,
176 void spg_get_international_f( int *spacegroup, in spg_get_international_f() argument
183 spg_get_international_(spacegroup, in spg_get_international_f()
192 void spg_get_international_f_( int *spacegroup, in spg_get_international_f_() argument
199 spg_get_international_(spacegroup, in spg_get_international_f_()
240 extern void spg_get_schoenflies_( int *spacegroup,
248 void spg_get_schoenflies_f( int *spacegroup, in spg_get_schoenflies_f() argument
255 spg_get_schoenflies_(spacegroup, in spg_get_schoenflies_f()
264 void spg_get_schoenflies_f_( int *spacegroup, in spg_get_schoenflies_f_() argument
271 spg_get_schoenflies_(spacegroup, in spg_get_schoenflies_f_()
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| H A D | spglib.c | 26 Spacegroup spacegroup; in spg_get_dataset() local
47 if ( spacegroup.number > 0 ) { in spg_get_dataset()
55 spacegroup.bravais_lattice ); in spg_get_dataset()
68 &spacegroup, in spg_get_dataset()
102 &spacegroup, in spg_get_dataset()
298 Spacegroup spacegroup; in spg_get_international() local
303 if ( spacegroup.number > 0 ) { in spg_get_international()
309 return spacegroup.number; in spg_get_international()
319 Spacegroup spacegroup; in spg_get_schoenflies() local
325 if ( spacegroup.number > 0 ) { in spg_get_schoenflies()
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| H A D | refinement.c | 25 SPGCONST Spacegroup * spacegroup,
52 SPGCONST Spacegroup * spacegroup,
86 SPGCONST Spacegroup * spacegroup, in ref_get_refined_symmetry_operations() argument
95 SPGCONST Spacegroup * spacegroup, in ref_get_Wyckoff_positions() argument
102 spacegroup, in ref_get_Wyckoff_positions()
115 Spacegroup spacegroup; in refine_cell() local
135 &spacegroup, in refine_cell()
174 spacegroup->holohedry, in get_bravais_exact_positions_and_lattice()
175 spacegroup->bravais_lattice ); in get_bravais_exact_positions_and_lattice()
182 spacegroup->hall_number, in get_bravais_exact_positions_and_lattice()
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| /dports/science/clipper/clipper-2.1/clipper/mmdbold/ |
| H A D | clipper_mmdb_wrapper.cpp | 50 void XMMDBCryst::set_spacegroup( const Spacegroup& spacegroup ) in set_spacegroup() argument
52 String name = spacegroup.descr().symbol_hm(); in set_spacegroup()
56 for ( int i = 0; i < spacegroup.num_symops(); i++ ) in set_spacegroup()
57 SymOps.AddSymOp( (char *)spacegroup.symop(i).format().c_str() ); in set_spacegroup()
61 Spacegroup XMMDBManager::spacegroup() in spacegroup() function in clipper::mmdb::XMMDBManager
85 void XMMDBManager::set_spacegroup( const Spacegroup& spacegroup ) in set_spacegroup() argument
90 crys2.set_spacegroup( spacegroup ); in set_spacegroup()
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/ |
| H A D | structure.py | 32 spacegroup, argument
44 self.spacegroup = spacegroup
73 spacegroup=self.spacegroup,
102 "Spacegroup: {} ({})".format(self.spacegroup.int_symbol, self.spacegroup.int_number),
141 "spacegroup": self.spacegroup,
154 spacegroup=d["spacegroup"],
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| /dports/science/elk/elk-7.2.42/src/spacegroup/ |
| H A D | Makefile | 26 EXE = spacegroup
28 spacegroup: $(OBJ) target
36 ../protex -s $(SRC_main) $(SRC_modules) $(SRC_routines) > spacegroup.tex
37 pdflatex spacegroup;pdflatex spacegroup;pdflatex spacegroup
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| /dports/science/py-spglib/spglib-1.16.2/src/ |
| H A D | spglib_f.c | 56 void spg_get_international_(int *spacegroup,
68 void spg_get_schoenflies_(int *spacegroup,
120 void spg_get_international_(int *spacegroup, in spg_get_international_() argument
131 *spacegroup = spg_get_international(symbol_c, lattice, position, types, in spg_get_international_()
133 if (*spacegroup > 0) { in spg_get_international_()
162 void spg_get_schoenflies_(int *spacegroup, in spg_get_schoenflies_() argument
173 *spacegroup = spg_get_schoenflies(symbol_c, lattice, position, types, in spg_get_schoenflies_()
175 if (*spacegroup > 0) { in spg_get_schoenflies_()
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| H A D | refinement.c | 191 if (!find_similar_bravais_lattice(spacegroup, symprec)) { in ref_get_exact_structure_and_symmetry()
237 spacegroup, in ref_get_exact_structure_and_symmetry()
257 spacegroup->bravais_lattice, in ref_get_exact_structure_and_symmetry()
693 mat_get_metric(metric, spacegroup->bravais_lattice); in get_conventional_lattice()
711 debug_print_matrix_d3(spacegroup->bravais_lattice); in get_conventional_lattice()
712 debug_print("%s\n", spacegroup->choice); in get_conventional_lattice()
719 set_monocli(lattice, metric, spacegroup->choice); in get_conventional_lattice()
728 if (spacegroup->choice[0] == 'R') { in get_conventional_lattice()
1462 get_conventional_lattice(std_lattice, spacegroup); in find_similar_bravais_lattice()
1467 min_length2 += spacegroup->bravais_lattice[i][j] in find_similar_bravais_lattice()
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| H A D | determination.c | 77 container->spacegroup, in det_determine_all()
99 if (container->spacegroup != NULL) { in det_free_container()
100 free(container->spacegroup); in det_free_container()
101 container->spacegroup = NULL; in det_free_container()
135 container->spacegroup = NULL; in get_spacegroup_and_primitive()
150 if ((container->spacegroup = spa_search_spacegroup( in get_spacegroup_and_primitive()
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| /dports/science/gabedit/GabeditSrc251_300720/spglib/ |
| H A D | spglib_f.c | 56 void spg_get_international_(int *spacegroup,
68 void spg_get_schoenflies_(int *spacegroup,
120 void spg_get_international_(int *spacegroup, in spg_get_international_() argument
131 *spacegroup = spg_get_international(symbol_c, lattice, position, types, in spg_get_international_()
133 if (*spacegroup > 0) { in spg_get_international_()
162 void spg_get_schoenflies_(int *spacegroup, in spg_get_schoenflies_() argument
173 *spacegroup = spg_get_schoenflies(symbol_c, lattice, position, types, in spg_get_schoenflies_()
175 if (*spacegroup > 0) { in spg_get_schoenflies_()
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| H A D | spacegroup.c | 380 Spacegroup *spacegroup; in spa_search_spacegroup() local
387 spacegroup = NULL; in spa_search_spacegroup()
417 return spacegroup; in spa_search_spacegroup()
425 Spacegroup *spacegroup; in spa_search_spacegroup_with_symmetry() local
428 spacegroup = NULL; in spa_search_spacegroup_with_symmetry()
442 free(spacegroup); in spa_search_spacegroup_with_symmetry()
443 spacegroup = NULL; in spa_search_spacegroup_with_symmetry()
607 spacegroup = NULL; in search_spacegroup_with_symmetry()
626 return spacegroup; in search_spacegroup_with_symmetry()
637 spacegroup = NULL; in get_spacegroup()
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| H A D | Dep.mk | 6 primitive.h symmetry.h refinement.h spacegroup.h debug.h
7 hall_symbol.o: hall_symbol.c hall_symbol.h spacegroup.h cell.h mathfunc.h \
19 spacegroup.h primitive.h pointgroup.h spg_database.h site_symmetry.h \
24 spacegroup.o: spacegroup.c cell.h mathfunc.h delaunay.h hall_symbol.h \
25 spacegroup.h primitive.h symmetry.h niggli.h pointgroup.h spg_database.h \
27 spg_database.o: spg_database.c spg_database.h spacegroup.h cell.h \
30 determination.h primitive.h symmetry.h refinement.h spacegroup.h kgrid.h \
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| H A D | determination.c | 77 container->spacegroup, in det_determine_all()
114 container->spacegroup = NULL; in get_spacegroup_and_primitive()
124 if ((container->spacegroup = spa_search_spacegroup( in get_spacegroup_and_primitive()
158 if (container->spacegroup != NULL) { in det_free_container()
159 free(container->spacegroup); in det_free_container()
160 container->spacegroup = NULL; in det_free_container()
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| /dports/science/spglib/spglib-1.16.2/src/ |
| H A D | spglib_f.c | 56 void spg_get_international_(int *spacegroup,
68 void spg_get_schoenflies_(int *spacegroup,
120 void spg_get_international_(int *spacegroup, in spg_get_international_() argument
131 *spacegroup = spg_get_international(symbol_c, lattice, position, types, in spg_get_international_()
133 if (*spacegroup > 0) { in spg_get_international_()
162 void spg_get_schoenflies_(int *spacegroup, in spg_get_schoenflies_() argument
173 *spacegroup = spg_get_schoenflies(symbol_c, lattice, position, types, in spg_get_schoenflies_()
175 if (*spacegroup > 0) { in spg_get_schoenflies_()
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| H A D | refinement.c | 191 if (!find_similar_bravais_lattice(spacegroup, symprec)) { in ref_get_exact_structure_and_symmetry()
237 spacegroup, in ref_get_exact_structure_and_symmetry()
257 spacegroup->bravais_lattice, in ref_get_exact_structure_and_symmetry()
693 mat_get_metric(metric, spacegroup->bravais_lattice); in get_conventional_lattice()
711 debug_print_matrix_d3(spacegroup->bravais_lattice); in get_conventional_lattice()
712 debug_print("%s\n", spacegroup->choice); in get_conventional_lattice()
719 set_monocli(lattice, metric, spacegroup->choice); in get_conventional_lattice()
728 if (spacegroup->choice[0] == 'R') { in get_conventional_lattice()
1462 get_conventional_lattice(std_lattice, spacegroup); in find_similar_bravais_lattice()
1467 min_length2 += spacegroup->bravais_lattice[i][j] in find_similar_bravais_lattice()
[all …]
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| H A D | determination.c | 77 container->spacegroup, in det_determine_all()
99 if (container->spacegroup != NULL) { in det_free_container()
100 free(container->spacegroup); in det_free_container()
101 container->spacegroup = NULL; in det_free_container()
135 container->spacegroup = NULL; in get_spacegroup_and_primitive()
150 if ((container->spacegroup = spa_search_spacegroup( in get_spacegroup_and_primitive()
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| /dports/science/octopus/octopus-10.5/external_libs/spglib-1.9.9/src/ |
| H A D | spacegroup.c | 377 Spacegroup spacegroup; in spa_search_spacegroup_with_symmetry() local
391 return spacegroup; in spa_search_spacegroup_with_symmetry()
552 Spacegroup spacegroup; in search_spacegroup() local
558 spacegroup.number = 0; in search_spacegroup()
575 return spacegroup; in search_spacegroup()
589 Spacegroup spacegroup; in search_spacegroup_with_symmetry() local
595 spacegroup.number = 0; in search_spacegroup_with_symmetry()
615 return spacegroup; in search_spacegroup_with_symmetry()
623 Spacegroup spacegroup; in get_spacegroup() local
626 spacegroup.number = 0; in get_spacegroup()
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| H A D | refinement.c | 95 SPGCONST Spacegroup * spacegroup,
159 spacegroup, in ref_get_refined_symmetry_operations()
177 spacegroup, in ref_get_Wyckoff_positions()
187 SPGCONST Spacegroup * spacegroup, in get_Wyckoff_positions() argument
220 spacegroup, in get_Wyckoff_positions()
326 get_conventional_lattice(conv_prim->lattice, spacegroup); in get_bravais_exact_positions_and_lattice()
448 conv_prim->position[i][j] += spacegroup->origin_shift[j]; in get_conventional_primitive()
471 mat_get_metric(metric, spacegroup->bravais_lattice); in get_conventional_lattice()
474 debug_print_matrix_d3(spacegroup->bravais_lattice); in get_conventional_lattice()
475 debug_print("%s\n", spacegroup->choice); in get_conventional_lattice()
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| /dports/science/clipper/clipper-2.1/examples/ |
| H A D | cnstest.cpp | 36 HKL_info mydata2( mydata.spacegroup(), mydata.cell(), mydata.resolution() ); in main()
53 Grid_sampling grid( mydata.spacegroup(), mydata.cell(), Resolution(8.0) ); in main()
54 Xmap<float> xmap1( mydata.spacegroup(), mydata.cell(), grid ); in main()
57 CNSMAPfile map( mydata.spacegroup() ); in main()
70 std::cout << xmap1.spacegroup().symbol_hall() << "\t" << xmap1.grid_sampling().format() << "\n"; in main()
71 std::cout << xmap2.spacegroup().symbol_hall() << "\t" << xmap2.grid_sampling().format() << "\n"; in main()
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| /dports/science/py-ase/ase-3.22.0/ase/io/ |
| H A D | jsv.py | 14 from ase.spacegroup import Spacegroup, crystal
24 spacegroup = 1
53 spacegroup = Spacegroup(*tuple(int(x) for x in args))
83 spacegroup=spacegroup,
91 atoms.info['spacegroup'] = Spacegroup(spacegroup)
97 atoms.info['spacegroup'] = Spacegroup(spacegroup)
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