occ::driver::MorphologyResult Struct Reference

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