Broken-bond excess energy of a finite particle at one size, decomposed by inclusion-exclusion so e_excess == e_surface + e_edge + e_corner exactly. More...

#include <morphology_types.h>

Public Attributes
double	size_scale {0.0}

int	n_molecules {0}

double	e_excess {0.0}
	kJ/mol (== e_surface + e_edge + e_corner)

double	e_surface {0.0}
	flat-surface term

double	e_edge {0.0}
	line-tension (edge) correction

double	e_corner {0.0}
	corner correction

double	e_surface_analytic {0.0}
	exact sum_f gamma_f*A_f (optimal-cut surface energy)

double	area {0.0}
	Angstrom^2.

double	edge_length {0.0}
	Angstrom.

int	n_corners {0}

Detailed Description

Broken-bond excess energy of a finite particle at one size, decomposed by inclusion-exclusion so e_excess == e_surface + e_edge + e_corner exactly.

Member Data Documentation

◆ area

double occ::cg::ParticleSample::area {0.0}

Angstrom^2.

◆ e_corner

double occ::cg::ParticleSample::e_corner {0.0}

corner correction

◆ e_edge

double occ::cg::ParticleSample::e_edge {0.0}

line-tension (edge) correction

◆ e_excess

double occ::cg::ParticleSample::e_excess {0.0}

kJ/mol (== e_surface + e_edge + e_corner)

◆ e_surface

double occ::cg::ParticleSample::e_surface {0.0}

flat-surface term

◆ e_surface_analytic

double occ::cg::ParticleSample::e_surface_analytic {0.0}

exact sum_f gamma_f*A_f (optimal-cut surface energy)

◆ edge_length

double occ::cg::ParticleSample::edge_length {0.0}

Angstrom.

◆ n_corners

int occ::cg::ParticleSample::n_corners {0}

◆ n_molecules

int occ::cg::ParticleSample::n_molecules {0}

◆ size_scale

double occ::cg::ParticleSample::size_scale {0.0}

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

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

Public Attributes