| /dports/science/openbabel/openbabel-3.1.1/src/ops/ |
| H A D | changecell.cpp | 146 new_cell->SetSpaceGroup(1); in Do()
148 new_cell->SetSpaceGroup(old_cell->GetSpaceGroupNumber()); in Do()
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| H A D | fillUC.cpp | 269 pUC->SetSpaceGroup("P1"); in Do()
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| /dports/science/gchemutils/gnome-chemistry-utils-0.14.16/libs/gcr/ |
| H A D | celldlg.cc | 183 m_pDoc->SetSpaceGroup (NULL);
186 m_pDoc->SetSpaceGroup (gcu::SpaceGroup::GetSpaceGroup (gtk_spin_button_get_value (SpaceGroup)));
201 dlg->m_pDoc->SetSpaceGroup (sp); in OnSpaceGroupChanged()
437 dlg->m_pDoc->SetSpaceGroup (gcu::SpaceGroup::GetSpaceGroup (id)); in OnTypeChanged()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | carformat.cpp | 146 uc->SetSpaceGroup(space_group); in ReadMolecule()
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| H A D | posformat.cpp | 216 uc->SetSpaceGroup(spaceGroup); in ReadMolecule()
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| H A D | msiformat.cpp | 274 uc->SetSpaceGroup(sg); in ReadMolecule()
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| H A D | abinitformat.cpp | 251 uc->SetSpaceGroup(symmetryCode); in ReadMolecule()
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| H A D | dlpolyformat.cpp | 178 unitcell->SetSpaceGroup(1); in ParseUnitCell()
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| H A D | adfformat.cpp | 469 cell->SetSpaceGroup(1); in ReadMolecule()
611 cell->SetSpaceGroup(1); in ReadMolecule()
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| H A D | mmcifformat.cpp | 970 pCell->SetSpaceGroup(space_group_name); in ReadMolecule()
973 pCell->SetSpaceGroup(pSpaceGroup); in ReadMolecule()
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| H A D | mdffformat.cpp | 187 cell->SetSpaceGroup(1); in ReadMolecule()
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| H A D | vaspformat.cpp | 234 cell->SetSpaceGroup(1); in ReadMolecule()
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| H A D | cifformat.cpp | 1428 pCell->SetSpaceGroup(spg); in ReadMolecule()
1429 pCell->SetSpaceGroup(pos->second.mSpaceGroup); in ReadMolecule()
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| H A D | pdbformat.cpp | 196 pCell->SetSpaceGroup(group); in ReadMolecule()
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | generic.h | 359 void SetSpaceGroup(const SpaceGroup* sg) { _spaceGroup = sg; } in SetSpaceGroup() function
364 void SetSpaceGroup(const std::string sg) { _spaceGroup = SpaceGroup::GetSpaceGroup (sg); in SetSpaceGroup() function
372 void SetSpaceGroup(const int sg) { _spaceGroup = SpaceGroup::GetSpaceGroup (sg); } in SetSpaceGroup() function
591 void SetSpaceGroup(std::string sg) { _spaceGroup = sg; } in SetSpaceGroup() function
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| /dports/science/mmdb2/mmdb2-2.0.20/mmdb2/ |
| H A D | mmdb_cryst.h | 292 int SetSpaceGroup ( cpstr spGroup );
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| H A D | mmdb_root.h | 382 int SetSpaceGroup ( cpstr spGroup );
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| H A D | mmdb_root.cpp | 2527 int Root::SetSpaceGroup ( cpstr spGroup ) { in SetSpaceGroup() function in mmdb::Root
2528 return cryst.SetSpaceGroup ( spGroup ); in SetSpaceGroup()
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| H A D | mmdb_cryst.cpp | 1848 int Cryst::SetSpaceGroup ( cpstr spGroup ) { in SetSpaceGroup() function in mmdb::Cryst
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| H A D | mmdb_rwbrook.cpp | 510 MMDBManager->SetSpaceGroup(spGroup); in SetSpGroup()
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| /dports/science/clipper/clipper-2.1/clipper/mmdb/ |
| H A D | clipper_mmdb.cpp | 312 SetSpaceGroup( (char*)spacegroup.symbol_xhm().c_str() ); in set_spacegroup()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/xml/ |
| H A D | cmlformat.cpp | 565 pUnitCell->SetSpaceGroup(group); in EndElement()
567 pUnitCell->SetSpaceGroup(SpaceGroupName); in EndElement()
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | generic.cpp | 664 SetSpaceGroup(1); // We've now applied the symmetry, so we should act like a P1 unit cell in FillUnitCell()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/perl/ |
| H A D | OpenBabel.pm | 1471 *SetSpaceGroup = *Chemistry::OpenBabelc::OBUnitCell_SetSpaceGroup;
1587 *SetSpaceGroup = *Chemistry::OpenBabelc::OBSymmetryData_SetSpaceGroup;
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | openbabel.py | 1242 OBUnitCell.SetSpaceGroup = new_instancemethod(_openbabel.OBUnitCell_SetSpaceGroup, None, OBUnitCell)
1304 OBSymmetryData.SetSpaceGroup = new_instancemethod(_openbabel.OBSymmetryData_SetSpaceGroup, None, OB…
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