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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) | 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 |
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