Options for the particle size/shape-dependent energy calculation. More...

#include <crystal_morphology.h>

Public Attributes
std::vector< int >	sizes {1000, 2000, 4000, 8000, 16000, 32000}

double	sign {1.0}
	+1 for solvated facet energies, -1 for vacuum

std::vector< std::pair< occ::crystal::HKL, double > >	user_shifts {}
	Optional user/growth morphology: (hkl -> support distance).

bool	emit_bonds {false}
	Write the stamped neighbour bonds into the result, so the broken-bond sum can be reproduced from outside.

Detailed Description

Options for the particle size/shape-dependent energy calculation.

Member Data Documentation

◆ emit_bonds

bool occ::driver::MorphologyOptions::emit_bonds {false}

Write the stamped neighbour bonds into the result, so the broken-bond sum can be reproduced from outside.

◆ sign

double occ::driver::MorphologyOptions::sign {1.0}

+1 for solvated facet energies, -1 for vacuum

◆ sizes

std::vector<int> occ::driver::MorphologyOptions::sizes {1000, 2000, 4000, 8000, 16000, 32000}

◆ user_shifts

std::vector<std::pair<occ::crystal::HKL, double> > occ::driver::MorphologyOptions::user_shifts {}

Optional user/growth morphology: (hkl -> support distance).

When non-empty it replaces the equilibrium (Wulff) shape. Each face still sits at its lowest-energy termination, so every face needs a computed surface energy.

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