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, Options opts=None)	CrystalTools	static
buildSupercell(Molecule &molecule, const Vector3 &rangeMin, const Vector3 &rangeMax, Options opts=None)	CrystalTools	static
fractionalCoordinates(const UnitCell &unitCell, const Array< Vector3 > &cart, Array< Vector3 > &frac)	CrystalTools	static
fractionalCoordinates(const Molecule &molecule, Array< Vector3 > &coords)	CrystalTools	static
isNiggliReduced(const Molecule &mol)	CrystalTools	static
niggliReduce(Molecule &molecule, Options opts=None)	CrystalTools	static
None enum value	CrystalTools
Option enum name	CrystalTools
Options typedef (defined in CrystalTools)	CrystalTools
PerceivePeriodicBonds enum value	CrystalTools
perceivePeriodicBonds(const Molecule &molecule, double tolerance=0.45)	CrystalTools	static
RightHanded enum value	CrystalTools
rotateToStandardOrientation(Molecule &molecule, Options opts=None)	CrystalTools	static
setCellMatrix(Molecule &molecule, const Matrix3 &newCellColMatrix, Options opt=None)	CrystalTools	static
setFractionalCoordinates(Molecule &molecule, const Array< Vector3 > &coords)	CrystalTools	static
setVolume(Molecule &molecule, Real newVolume, Options opts=None)	CrystalTools	static
TransformAtoms enum value	CrystalTools
wrapAtomsToUnitCell(Molecule &molecule)	CrystalTools	static