occ::driver::FacetEnergies Struct Reference

#include <crystal_surface_energy.h>

Collaboration diagram for occ::driver::FacetEnergies:

Public Attributes
occ::crystal::HKL	hkl
double	offset {0.0}
std::vector< std::vector< size_t > >	interaction_energy_counts
double	energy {0.0}
double	area {0.0}
ankerl::unordered_dense::map< std::string, double >	descriptors {}
	Solvation descriptors summed over the contacts this cut breaks, in the units the solvation model documents.

Member Data Documentation

area

double occ::driver::FacetEnergies::area {0.0}

descriptors

ankerl::unordered_dense::map<std::string, double> occ::driver::FacetEnergies::descriptors {}

Solvation descriptors summed over the contacts this cut breaks, in the units the solvation model documents.

Empty when no solvation model carried any.

energy

double occ::driver::FacetEnergies::energy {0.0}

hkl

occ::crystal::HKL occ::driver::FacetEnergies::hkl

interaction_energy_counts

std::vector<std::vector<size_t> > occ::driver::FacetEnergies::interaction_energy_counts

offset

double occ::driver::FacetEnergies::offset {0.0}

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

• /home/runner/work/occ/occ/include/occ/driver/crystal_surface_energy.h