Every cavity a solvation model produced for one molecule, plus the scalar bookkeeping cg reports. More...

#include <solvation_data.h>

Public Member Functions
double	total_energy () const

const CavitySurface *	find (std::string_view name) const

Public Attributes
std::vector< CavitySurface >	cavities

double	total_solvation_energy {0.0}

double	electronic_contribution {0.0}

Detailed Description

Every cavity a solvation model produced for one molecule, plus the scalar bookkeeping cg reports.

This is the shape the partitioner consumes. It is deliberately not the on-disk format: SMDSolventSurfaces remains the cached representation so existing caches keep loading.

Member Function Documentation

◆ find()

const CavitySurface * occ::cg::SolvationData::find ( std::string_view name ) const

◆ total_energy()

double occ::cg::SolvationData::total_energy ( ) const

Member Data Documentation

◆ cavities

std::vector<CavitySurface> occ::cg::SolvationData::cavities

◆ electronic_contribution

double occ::cg::SolvationData::electronic_contribution {0.0}

◆ total_solvation_energy

double occ::cg::SolvationData::total_solvation_energy {0.0}

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

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

Public Member Functions

Public Attributes