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Searched refs:OBUnitCell (Results 1 – 25 of 58) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/src/
H A Dgeneric.cpp254 OBUnitCell::OBUnitCell(): in OBUnitCell() function in OpenBabel::OBUnitCell
263 OBUnitCell::OBUnitCell(const OBUnitCell &src) : in OBUnitCell() function in OpenBabel::OBUnitCell
272 OBUnitCell & OBUnitCell::operator=(const OBUnitCell &src) in operator =()
436 OBUnitCell::LatticeType OBUnitCell::GetLatticeType( int spacegroup ) const in GetLatticeType()
450 return OBUnitCell::Undefined; in GetLatticeType()
478 return OBUnitCell::Cubic; in GetLatticeType()
485 OBUnitCell::LatticeType OBUnitCell::GetLatticeType() const in GetLatticeType()
669 _type OBUnitCell::_name() \
710 double OBUnitCell::GetA() const in GetA()
715 double OBUnitCell::GetB() const in GetB()
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/dports/science/openbabel/openbabel-3.1.1/test/
H A Dcarspacegrouptest.cpp43 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testSpaceGroupWithSpace()
54 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testSpaceGroupWithoutParentheses()
64 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testSpaceGroupWithParentheses()
75 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testDefaultSpaceGroup()
H A Dcifspacegrouptest.cpp46 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testSpaceGroupUniqueTransformations()
68 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testSpaceGroupClean()
158 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testDecayToP1()
178 OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in testAlternativeOrigin()
H A Dperiodictest.cpp129 OBUnitCell *uc = new OBUnitCell; in MakePeriodic()
211 OBUnitCell *uc = new OBUnitCell; in testPeriodicNoncubic()
/dports/science/openbabel/openbabel-3.1.1/src/ops/
H A Dchangecell.cpp106 OBUnitCell * old_cell; in Do()
110 old_cell = (OBUnitCell*)pmol->GetData(OBGenericDataType::UnitCell); in Do()
140 OBUnitCell * new_cell = new OBUnitCell(); in Do()
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dfhiaimsformat.cpp141 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
180 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dfreefracformat.cpp166 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
247 OBUnitCell *uc = nullptr; in WriteMolecule()
255 uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Ddmolformat.cpp126 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
189 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dbgfformat.cpp100 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
220 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dmdffformat.cpp185 OBUnitCell *cell = new OBUnitCell; in ReadMolecule()
359 OBUnitCell *uc = static_cast<OBUnitCell*>(mol.GetData(OBGenericDataType::UnitCell)); in WriteMolecule()
364 OBUnitCell *uc = nullptr; in WriteMolecule()
431 uc = static_cast<OBUnitCell*>(mol.GetData(OBGenericDataType::UnitCell)); in WriteMolecule()
H A Dcssrformat.cpp89 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dgroformat.cpp352 OBUnitCell* cell = new OBUnitCell(); in ReadMolecule()
441 OBUnitCell* cell = (OBUnitCell*) pmol->GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dshelxformat.cpp108 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
H A Dcacaoformat.cpp110 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
185 OBUnitCell *uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dexyzformat.cpp292 OBUnitCell *unitCellInfo = new OBUnitCell; in ReadMolecule()
474 OBUnitCell *uC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dcarformat.cpp128 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
H A Dlpmdformat.cpp181 OBUnitCell * unitcell = new OBUnitCell(); in ReadMolecule()
280 OBUnitCell myUC; in WriteMolecule()
281 OBUnitCell *uc = nullptr; in WriteMolecule()
316 uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in WriteMolecule()
H A Dxsfformat.cpp195 OBUnitCell *uc = new OBUnitCell; in ReadMolecule()
H A Dposformat.cpp209 OBUnitCell* uc = new OBUnitCell; in ReadMolecule()
H A Dmsiformat.cpp270 OBUnitCell* uc = new OBUnitCell; in ReadMolecule()
H A Dcastepformat.cpp100 OBUnitCell *cell = new OBUnitCell(); in ReadMolecule()
H A Dabinitformat.cpp246 OBUnitCell* uc = new OBUnitCell; in ReadMolecule()
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dgeneric.h297 class OBAPI OBUnitCell: public OBGenericData
319 OBUnitCell();
320 OBUnitCell(const OBUnitCell &);
322 {return new OBUnitCell(*this);} in Clone()
323 ~OBUnitCell() {} in ~OBUnitCell()
325 OBUnitCell &operator=(const OBUnitCell &);
/dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/OpenBabel-wrapper/
H A Dob_basic.cpp117 OpenBabel::OBUnitCell *uc; in loadOpenBabelFile()
180 uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell); in loadOpenBabelFile()
336 OpenBabel::OBUnitCell *cell; in saveOpenBabelFile()
376 cell = new OpenBabel::OBUnitCell; in saveOpenBabelFile()
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py1225 class OBUnitCell(OBGenericData): class
1240 OBUnitCell.SetData = new_instancemethod(_openbabel.OBUnitCell_SetData, None, OBUnitCell)
1241 OBUnitCell.SetOffset = new_instancemethod(_openbabel.OBUnitCell_SetOffset, None, OBUnitCell)
1244 OBUnitCell.FillUnitCell = new_instancemethod(_openbabel.OBUnitCell_FillUnitCell, None, OBUnitCell)
1245 OBUnitCell.GetA = new_instancemethod(_openbabel.OBUnitCell_GetA, None, OBUnitCell)
1246 OBUnitCell.GetB = new_instancemethod(_openbabel.OBUnitCell_GetB, None, OBUnitCell)
1247 OBUnitCell.GetC = new_instancemethod(_openbabel.OBUnitCell_GetC, None, OBUnitCell)
1248 OBUnitCell.GetAlpha = new_instancemethod(_openbabel.OBUnitCell_GetAlpha, None, OBUnitCell)
1249 OBUnitCell.GetBeta = new_instancemethod(_openbabel.OBUnitCell_GetBeta, None, OBUnitCell)
1250 OBUnitCell.GetGamma = new_instancemethod(_openbabel.OBUnitCell_GetGamma, None, OBUnitCell)
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