DOF and projection info for each independent molecule. More...

#include <crystal_optimizer.h>

Public Attributes
std::vector< int >	uc_indices
	Which UC molecules derive from this one.

Mat3	trans_projector = Mat3::Identity()
	Projects translation gradient.

Mat3	rot_projector = Mat3::Identity()
	Projects rotation gradient.

int	trans_dof = 3
	Number of free translational DOF (0-3)

int	rot_dof = 3
	Number of free rotational DOF (0-3)

Mat	trans_basis
	Basis vectors for allowed translation directions (cols = basis)

Mat	rot_basis
	Basis vectors for allowed rotation directions (cols = basis)

Detailed Description

DOF and projection info for each independent molecule.

Member Data Documentation

Mat occ::mults::SymmetryMapping::IndependentMoleculeInfo::rot_basis

Basis vectors for allowed rotation directions (cols = basis)

3 x rot_dof

int occ::mults::SymmetryMapping::IndependentMoleculeInfo::rot_dof = 3

Number of free rotational DOF (0-3)

Mat3 occ::mults::SymmetryMapping::IndependentMoleculeInfo::rot_projector = Mat3::Identity()

Projects rotation gradient.

Mat occ::mults::SymmetryMapping::IndependentMoleculeInfo::trans_basis

Basis vectors for allowed translation directions (cols = basis)

3 x trans_dof

int occ::mults::SymmetryMapping::IndependentMoleculeInfo::trans_dof = 3

Number of free translational DOF (0-3)

Mat3 occ::mults::SymmetryMapping::IndependentMoleculeInfo::trans_projector = Mat3::Identity()

Projects translation gradient.

std::vector<int> occ::mults::SymmetryMapping::IndependentMoleculeInfo::uc_indices

Which UC molecules derive from this one.

The documentation for this struct was generated from the following file: