| /dports/math/vtk6/VTK-6.2.0/Common/DataModel/ |
| H A D | vtkMolecule.cxx | 66 vtkNew<vtkUnsignedShortArray> bondOrders; in Initialize() local
218 vtkUnsignedShortArray *bondOrders = vtkUnsignedShortArray::SafeDownCast in AppendBond() local
252 vtkUnsignedShortArray *bondOrders = vtkUnsignedShortArray::SafeDownCast in SetBondOrder() local
266 vtkUnsignedShortArray *bondOrders = vtkUnsignedShortArray::SafeDownCast in GetBondOrder() local
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| /dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/ |
| H A D | vtkPointSetToMoleculeFilter.cxx | 77 vtkDataArray* bondOrders = input->GetCellData()->HasArray(output->GetBondOrdersArrayName()) in RequestData() local
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| H A D | vtkMoleculeToBondStickFilter.cxx | 54 vtkUnsignedShortArray *bondOrders = vtkUnsignedShortArray::New(); in RequestData() local
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| /dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/ |
| H A D | vtkPointSetToMoleculeFilter.cxx | 83 vtkDataArray* bondOrders = input->GetCellData()->HasArray(output->GetBondOrdersArrayName()) in RequestData() local
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| H A D | vtkMoleculeToBondStickFilter.cxx | 52 vtkUnsignedShortArray* bondOrders = vtkUnsignedShortArray::New(); in RequestData() local
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| /dports/math/vtk8/VTK-8.2.0/Common/DataModel/ |
| H A D | vtkMolecule.cxx | 79 vtkNew<vtkUnsignedShortArray> bondOrders; in Initialize() local
242 vtkUnsignedShortArray *bondOrders = this->GetBondOrdersArray(); in AppendBond() local
272 vtkUnsignedShortArray *bondOrders = this->GetBondOrdersArray(); in SetBondOrder() local
284 vtkUnsignedShortArray *bondOrders = this->GetBondOrdersArray(); in GetBondOrder() local
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| /dports/math/vtk9/VTK-9.1.0/Common/DataModel/ |
| H A D | vtkMolecule.cxx | 79 vtkNew<vtkUnsignedShortArray> bondOrders; in Initialize() local
251 vtkUnsignedShortArray* bondOrders = this->GetBondOrdersArray(); in AppendBond() local
281 vtkUnsignedShortArray* bondOrders = this->GetBondOrdersArray(); in SetBondOrder() local
293 vtkUnsignedShortArray* bondOrders = this->GetBondOrdersArray(); in GetBondOrder() local
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| /dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/ |
| H A D | vtkMoleculeToBondStickFilter.cxx | 58 vtkUnsignedShortArray *bondOrders = vtkUnsignedShortArray::New(); in RequestData() local
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| /dports/science/cdk/cdk-cdk-2.3/tool/group/src/main/java/org/openscience/cdk/group/ |
| H A D | AtomRefinable.java | 58 private int[][] bondOrders; field in AtomRefinable
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| /dports/textproc/fox-xml/fox-4.1.2-91-g9c6716e/wcml/ |
| H A D | m_wcml_molecule.F90 | 122 bondAtom1Refs, bondAtom2Refs, bondOrders, bondIds, nobondcheck) argument
145 character(len=*), intent(in), optional :: bondOrders(:) local
175 bondAtom1Refs, bondAtom2Refs, bondOrders, bondIds, nobondcheck) argument
199 character(len=*), intent(in), optional :: bondOrders(:) local
228 bondAtom1Refs, bondAtom2Refs, bondOrders, bondIds, nobondcheck) argument
253 character(len=*), intent(in), optional :: bondOrders(:) local
308 character(len=*), intent(in), optional :: bondOrders(:) local
862 character(len=*), intent(in), optional :: bondOrders(:) local
916 character(len=*), intent(in), optional :: bondOrders(:) local
970 character(len=*), intent(in), optional :: bondOrders(:) local
[all …]
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| /dports/science/cdk/cdk-cdk-2.3/storage/io/src/main/java/org/openscience/cdk/io/ |
| H A D | PMPReader.java | 87 private Map<Integer, Double> bondOrders = new Hashtable<>(); field in PMPReader
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | molecule.cpp | 292 Array<unsigned char>& Molecule::bondOrders() in bondOrders() function in Avogadro::Core::Molecule
297 const Array<unsigned char>& Molecule::bondOrders() const in bondOrders() function in Avogadro::Core::Molecule
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | molecule.cpp | 292 Array<unsigned char>& Molecule::bondOrders() in bondOrders() function in Avogadro::Core::Molecule
297 const Array<unsigned char>& Molecule::bondOrders() const in bondOrders() function in Avogadro::Core::Molecule
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtgui/ |
| H A D | rwmolecule.h | 837 inline const Core::Array<unsigned char>& RWMolecule::bondOrders() const in bondOrders() function
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| H A D | rwmolecule.cpp | 71 Array<unsigned char>& bondOrders() { return m_mol.m_molecule.bondOrders(); } in bondOrders() function in Avogadro::QtGui::RWMolecule::UndoCommand
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtgui/ |
| H A D | rwmolecule.h | 837 inline const Core::Array<unsigned char>& RWMolecule::bondOrders() const in bondOrders() function
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| H A D | rwmolecule.cpp | 71 Array<unsigned char>& bondOrders() { return m_mol.m_molecule.bondOrders(); } in bondOrders() function in Avogadro::QtGui::RWMolecule::UndoCommand
|
| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smiles/ |
| H A D | FixBondOrdersTool.java | 216 List<Integer> bondOrders = new ArrayList<Integer>(); in kekuliseAromaticRings() local
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| /dports/science/gabedit/GabeditSrc251_300720/src/Display/ |
| H A D | IntegralOrbitals.c | 2970 gdouble* bondOrders = NULL; in setBondOrdersToCalculated() local
3022 gdouble* bondOrders = NULL; in destroyCalculatedBondOrdersDlg() local
3029 static GtkWidget* showCalculatedBondOrdersDlg(gchar *message,gchar *title,gdouble* bondOrders) in showCalculatedBondOrdersDlg()
3084 gdouble* bondOrders = NULL; in compute_bondOrders() local
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | tautomer.cpp | 804 std::vector<int> bondOrders; in Enumerate() local
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| H A D | mcdlutil.cpp | 3804 const std::vector<int> iA2, std::vector<int> & bondOrders, int nAtoms, int nBonds) { in alternate()
3826 int alternate(OBMol * pmol, const std::vector<int> nH, std::vector<int>& bondOrders) { in alternate()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | MCDLformat.cpp | 982 std::vector <int> bondOrders(MAXBONDS); in setMCDL() local
|