Maps unit cell molecules to their symmetry-independent representatives. More...

#include <crystal_optimizer.h>

Classes
struct	IndependentMoleculeInfo
	DOF and projection info for each independent molecule. More...

struct	UCMoleculeInfo
	Information about how a UC molecule relates to its independent representative. More...

Public Member Functions
int	total_dof () const
	Total optimizable DOF across all independent molecules.

Public Attributes
int	num_independent = 0
	Z' (number of symmetry-independent molecules)

int	num_uc_molecules = 0
	Z (total molecules in unit cell)

std::vector< UCMoleculeInfo >	uc_molecules
	Size = Z.

std::vector< IndependentMoleculeInfo >	independent
	Size = Z'.

Detailed Description

Maps unit cell molecules to their symmetry-independent representatives.

For Z'=1 crystals, there is 1 independent molecule and Z images. For Z'<1 (special positions), the independent molecule has reduced DOF.

Member Function Documentation

int occ::mults::SymmetryMapping::total_dof ( ) const

Total optimizable DOF across all independent molecules.

std::vector<IndependentMoleculeInfo> occ::mults::SymmetryMapping::independent

Size = Z'.

int occ::mults::SymmetryMapping::num_independent = 0

Z' (number of symmetry-independent molecules)

int occ::mults::SymmetryMapping::num_uc_molecules = 0

Z (total molecules in unit cell)

std::vector<UCMoleculeInfo> occ::mults::SymmetryMapping::uc_molecules

Size = Z.

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