| /dports/science/openbabel/openbabel-3.1.1/scripts/ |
| H A D | openbabel-R.i | 240 CAST_GENERICDATA_TO(UnitCell)
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| H A D | openbabel-python.i | 231 CAST_GENERICDATA_TO(UnitCell)
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| H A D | openbabel-csharp.i | 823 CAST_GENERICDATA_TO(UnitCell);
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | atom.cpp | 1114 OBUnitCell *box = (OBUnitCell*)GetParent()->GetData(OBGenericDataType::UnitCell); in GetDistance()
1138 OBUnitCell *box = (OBUnitCell*)GetParent()->GetData(OBGenericDataType::UnitCell); in GetAngle()
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| H A D | mol.cpp | 329 OBUnitCell *unitCell = (OBUnitCell * ) GetData(OBGenericDataType::UnitCell); in GetTorsion()
3036 OBUnitCell *unitCell = (OBUnitCell * ) GetData(OBGenericDataType::UnitCell); in ConnectTheDots()
4100 OBUnitCell* parent_uc = (OBUnitCell*)GetData(OBGenericDataType::UnitCell); in CopySubstructure()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/coordinateeditor/ |
| H A D | coordinateeditordialog.cpp | 202 static_cast<Molecule::MoleculeChange>(change) & Molecule::UnitCell) { in moleculeChanged()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/coordinateeditor/ |
| H A D | coordinateeditordialog.cpp | 202 static_cast<Molecule::MoleculeChange>(change) & Molecule::UnitCell) { in moleculeChanged()
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| /dports/science/openmx/openmx3.8/work/negf_example/ |
| H A D | lead-chain.out | 94 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/openbabel/openbabel-3.1.1/src/stereo/ |
| H A D | perception.cpp | 2102 OBUnitCell *uc = (OBUnitCell*)mol->GetData(OBGenericDataType::UnitCell); in TetrahedralFrom3D()
2204 OBUnitCell *uc = (OBUnitCell*)mol->GetData(OBGenericDataType::UnitCell); in CisTransFrom3D()
2397 OBUnitCell *box = (OBUnitCell*)mol->GetData(OBGenericDataType::UnitCell); in GetAngle()
2794 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in TetStereoToWedgeHash()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/cp2kinput/ |
| H A D | cp2kinputdialog.cpp | 803 if (const Core::UnitCell* cell = m_molecule->unitCell()) { in updatePreviewText()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/cp2kinput/ |
| H A D | cp2kinputdialog.cpp | 803 if (const Core::UnitCell* cell = m_molecule->unitCell()) { in updatePreviewText()
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | notes | 637 UnitCell.C: accept unit cells with orientation leading to negative volume and
793 UnitCell.C: removed member compute_deda (moved calc to SDCellStepper). Added
1085 UnitCell.C: added space in output of lattice vectors.
1203 Modified UnitCell.C to avoid infinite loops due to finite precision.
1363 Fixed bug in UnitCell::fold_in_ws: caused infinite loop in some cases.
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| H A D | SlaterDet.cpp | 71 void SlaterDet::resize(const UnitCell& cell, const UnitCell& refcell, in resize()
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| H A D | AtomSet.cpp | 752 void AtomSet::sync_cell(UnitCell& cell) in sync_cell()
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| /dports/science/openmx/openmx3.8/work/wf_example/ |
| H A D | pmCVO.out | 128 # if <Band.KPath.UnitCell does not exist,
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| H A D | Benzene.out | 159 # if <Band.KPath.UnitCell does not exist,
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| H A D | VBz.out | 158 # if <Band.KPath.UnitCell does not exist,
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| H A D | symGra.out | 141 # if <Band.KPath.UnitCell does not exist,
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/symmetry/ |
| H A D | SymmetryOperation.java | 899 V3[] rotateAxes(V3[] vectors, UnitCell unitcell, P3 ptTemp, M3 mTemp) { in rotateAxes()
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| H A D | SpaceGroup.java | 1713 int getSiteMultiplicity(P3 pt, UnitCell unitCell) { in getSiteMultiplicity()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | pybel.py | 387 unitcell_index = _obconsts.UnitCell
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | mopacformat.cpp | 817 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
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| H A D | gaussformat.cpp | 222 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/xml/ |
| H A D | cmlformat.cpp | 1498 if (!cml1 && mol.HasData(OBGenericDataType::UnitCell)) in WriteMolecule()
2077 pUnitCell = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteCrystal()
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| /dports/science/siesta/siesta-4.1.5/Util/STM/ol-stm/Docs/ |
| H A D | stm.tex | 292 \item[-] Ele/UnitCell : Electrons/Unit Cell
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