| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/MinimalLib/ |
| H A D | jswrapper.cpp | 26 std::vector<int> &bondIds);
59 std::vector<int> bondIds; in draw_to_canvas_with_highlights() local
69 atomIds, bondIds); in draw_to_canvas_with_highlights()
81 &bondIds); in draw_to_canvas_with_highlights()
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| H A D | minilib.cpp | 46 std::vector<int> &bondIds) { in process_details() argument
66 bondIds.push_back(molval.GetInt()); in process_details()
149 std::vector<int> bondIds; in svg_() local
154 atomIds, bondIds); in svg_()
166 MolDraw2DUtils::prepareAndDrawMolecule(drawer, m, legend, &atomIds, &bondIds); in svg_()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FragCatalog/ |
| H A D | FragCatalogUtils.cpp | 142 INT_VECT bondIds, maids; in findFuncGroupsOnMol() local
150 bondIds = Subgraphs::bondListFromAtomList(mol, maids); in findFuncGroupsOnMol()
157 for (bi = bondIds.begin(); bi != bondIds.end(); bi++) { in findFuncGroupsOnMol()
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| /dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/ |
| H A D | vtkMoleculeMapper.h | 194 vtkIdTypeArray *bondIds);
201 vtkIdTypeArray *bondIds) in GetSelectedBonds() argument
203 this->GetSelectedAtomsAndBonds(selection, NULL, bondIds); in GetSelectedBonds()
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| H A D | vtkMoleculeMapper.cxx | 227 vtkIdTypeArray *bondIds) in GetSelectedAtomsAndBonds() argument
230 if (selection == NULL || (atomIds == NULL && bondIds == NULL) ) in GetSelectedAtomsAndBonds()
240 if (bondIds != NULL) in GetSelectedAtomsAndBonds()
242 bondIds->Reset(); in GetSelectedAtomsAndBonds()
273 else if (bondIds != NULL && curId < numAtomsAndBonds)// bonds in GetSelectedAtomsAndBonds()
277 bondIds->InsertNextValue(curId); in GetSelectedAtomsAndBonds()
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| /dports/textproc/fox-xml/fox-4.1.2-91-g9c6716e/wcml/ |
| H A D | m_wcml_molecule.m4 | 56 bondAtom1Refs, bondAtom2Refs, bondOrders, bondIds, nobondcheck)
71 character(len=*), intent(in), optional :: bondIds(:)
100 bondAtom1Refs, bondAtom2Refs, bondOrders, bondIds, nobondcheck)
116 character(len=*), intent(in), optional :: bondIds(:)
144 bondAtom1Refs, bondAtom2Refs, bondOrders, bondIds, nobondcheck)
161 character(len=*), intent(in), optional :: bondIds(:)
207 character(len=*), intent(in), optional :: bondIds(:)
702 character(len=*), intent(in), optional :: bondIds(:)
712 if (present(bondIds)) then
713 if (size(bondIds).ne.nbonds) &
[all …]
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| H A D | m_wcml_molecule.F90 | 146 character(len=*), intent(in), optional :: bondIds(:) local
200 character(len=*), intent(in), optional :: bondIds(:) local
254 character(len=*), intent(in), optional :: bondIds(:) local
309 character(len=*), intent(in), optional :: bondIds(:) local
863 character(len=*), intent(in), optional :: bondIds(:) local
917 character(len=*), intent(in), optional :: bondIds(:) local
971 character(len=*), intent(in), optional :: bondIds(:) local
1026 character(len=*), intent(in), optional :: bondIds(:) local
1570 if (present(bondIds)) then
1571 if (size(bondIds).ne.nbonds) &
[all …]
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | lammpsformat.cpp | 508 std::map<std::pair<unsigned char, unsigned char>, int> bondIds; in write() local
514 if (bondIds.find(std::make_pair(b.atom1().atomicNumber(), in write()
516 bondIds.end()) { in write()
519 bondIds[std::make_pair(b.atom1().atomicNumber(), in write()
524 } else if (bondIds.find(std::make_pair(b.atom2().atomicNumber(), in write()
526 bondIds.end()) { in write()
529 bondIds[std::make_pair(b.atom1().atomicNumber(), in write()
535 bondIds.insert(std::make_pair( in write()
540 bondIds[std::make_pair(b.atom1().atomicNumber(), in write()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | lammpsformat.cpp | 508 std::map<std::pair<unsigned char, unsigned char>, int> bondIds; in write() local
514 if (bondIds.find(std::make_pair(b.atom1().atomicNumber(), in write()
516 bondIds.end()) { in write()
519 bondIds[std::make_pair(b.atom1().atomicNumber(), in write()
524 } else if (bondIds.find(std::make_pair(b.atom2().atomicNumber(), in write()
526 bondIds.end()) { in write()
529 bondIds[std::make_pair(b.atom1().atomicNumber(), in write()
535 bondIds.insert(std::make_pair( in write()
540 bondIds[std::make_pair(b.atom1().atomicNumber(), in write()
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| /dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/ |
| H A D | vtkMoleculeMapper.h | 257 vtkIdTypeArray *bondIds);
264 vtkIdTypeArray *bondIds) in GetSelectedBonds() argument
266 this->GetSelectedAtomsAndBonds(selection, nullptr, bondIds); in GetSelectedBonds()
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| H A D | vtkMoleculeMapper.cxx | 246 vtkIdTypeArray *bondIds) in GetSelectedAtomsAndBonds() argument
249 if (selection == nullptr || (atomIds == nullptr && bondIds == nullptr) ) in GetSelectedAtomsAndBonds()
259 if (bondIds != nullptr) in GetSelectedAtomsAndBonds()
261 bondIds->Reset(); in GetSelectedAtomsAndBonds()
292 else if (bondIds != nullptr && curId < numAtomsAndBonds)// bonds in GetSelectedAtomsAndBonds()
296 bondIds->InsertNextValue(curId); in GetSelectedAtomsAndBonds()
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| /dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/ |
| H A D | vtkMoleculeMapper.h | 263 vtkSelection* selection, vtkIdTypeArray* atomIds, vtkIdTypeArray* bondIds);
268 virtual void GetSelectedBonds(vtkSelection* selection, vtkIdTypeArray* bondIds) in GetSelectedBonds() argument
270 this->GetSelectedAtomsAndBonds(selection, nullptr, bondIds); in GetSelectedBonds()
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| H A D | vtkMoleculeMapper.cxx | 244 vtkSelection* selection, vtkIdTypeArray* atomIds, vtkIdTypeArray* bondIds) in GetSelectedAtomsAndBonds() argument
247 if (selection == nullptr || (atomIds == nullptr && bondIds == nullptr)) in GetSelectedAtomsAndBonds()
257 if (bondIds != nullptr) in GetSelectedAtomsAndBonds()
259 bondIds->Reset(); in GetSelectedAtomsAndBonds()
289 else if (bondIds != nullptr && curId < numAtomsAndBonds) // bonds in GetSelectedAtomsAndBonds()
293 bondIds->InsertNextValue(curId); in GetSelectedAtomsAndBonds()
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| /dports/textproc/fox-xml/fox-4.1.2-91-g9c6716e/wcml/test/ |
| H A D | test_cmlAddMolecule_10.f90 | 26 bondIds=(/"c1_o1", "c1_h1", "c1_h2"/))
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| H A D | test_cmlAddMolecule_11.f90 | 26 bondIds=(/"c1_o1", "c1_h1", "c1_h7"/))
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| /dports/textproc/fox-xml/fox-4.1.2-91-g9c6716e/DoX/ |
| H A D | FoX_wcml.md | 284 (**bondIds**) *string* *array*: Length-m array of strings containing IDs for bonds.
287 …e lenght and all must be present if bonds are to be added. Optionally, **bondIds** can be used to …
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