AvogadroLibs 1.97.0
CrystalTools Member List

This is the complete list of members for CrystalTools, including all inherited members.

buildSupercell(Molecule &molecule, unsigned int a, unsigned int b, unsigned int c)CrystalToolsstatic
fractionalCoordinates(const UnitCell &unitCell, const Array< Vector3 > &cart, Array< Vector3 > &frac)CrystalToolsstatic
fractionalCoordinates(const Molecule &molecule, Array< Vector3 > &coords)CrystalToolsstatic
isNiggliReduced(const Molecule &mol)CrystalToolsstatic
niggliReduce(Molecule &molecule, Options opts=None)CrystalToolsstatic
None enum valueCrystalTools
Option enum nameCrystalTools
Options typedef (defined in CrystalTools)CrystalTools
rotateToStandardOrientation(Molecule &molecule, Options opts=None)CrystalToolsstatic
setCellMatrix(Molecule &molecule, const Matrix3 &newCellColMatrix, Options opt=None)CrystalToolsstatic
setFractionalCoordinates(Molecule &molecule, const Array< Vector3 > &coords)CrystalToolsstatic
setVolume(Molecule &molecule, Real newVolume, Options opts=None)CrystalToolsstatic
TransformAtoms enum valueCrystalTools
wrapAtomsToUnitCell(Molecule &molecule)CrystalToolsstatic