Particle size/shape-dependent (surface + edge + corner) energies. More...

#include <morphology_types.h>

Public Member Functions
bool	empty () const

Public Attributes
std::string	shape {"wulff"}

std::string	name
	habit name, when a multi-shape file gave one

double	mu_bulk {0.0}
	per-molecule lattice energy (0.5 * crystal_energy), kJ/mol

double	molecular_volume {0.0}
	Angstrom^3.

std::vector< FacetMorphology >	facets

std::vector< EdgeMorphology >	edges

std::vector< CornerMorphology >	corners

std::vector< ParticleSample >	samples

std::vector< NeighbourBond >	bonds
	only when MorphologyOptions::emit_bonds

std::vector< std::array< double, 3 > >	uc_centroids
	Fractional centroids of the unit-cell molecules, in the order the bonds index them.

std::vector< ShapeFace >	shape_faces
	emitted with the bonds

Detailed Description

Particle size/shape-dependent (surface + edge + corner) energies.

Member Function Documentation

◆ empty()

bool occ::cg::MorphologyResult::empty ( ) const

inline

Member Data Documentation

◆ bonds

std::vector<NeighbourBond> occ::cg::MorphologyResult::bonds

only when MorphologyOptions::emit_bonds

◆ corners

std::vector<CornerMorphology> occ::cg::MorphologyResult::corners

◆ edges

std::vector<EdgeMorphology> occ::cg::MorphologyResult::edges

◆ facets

std::vector<FacetMorphology> occ::cg::MorphologyResult::facets

◆ molecular_volume

double occ::cg::MorphologyResult::molecular_volume {0.0}

Angstrom^3.

◆ mu_bulk

double occ::cg::MorphologyResult::mu_bulk {0.0}

per-molecule lattice energy (0.5 * crystal_energy), kJ/mol

◆ name

std::string occ::cg::MorphologyResult::name

habit name, when a multi-shape file gave one

◆ samples

std::vector<ParticleSample> occ::cg::MorphologyResult::samples

◆ shape

std::string occ::cg::MorphologyResult::shape {"wulff"}

◆ shape_faces

std::vector<ShapeFace> occ::cg::MorphologyResult::shape_faces

emitted with the bonds

◆ uc_centroids

std::vector<std::array<double, 3> > occ::cg::MorphologyResult::uc_centroids

Fractional centroids of the unit-cell molecules, in the order the bonds index them.

Emitted with the bonds: a molecule reassembled independently can land in a different periodic image, which changes the cluster.

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

/home/runner/work/occ/occ/include/occ/cg/morphology_types.h

Public Member Functions

Public Attributes