occ::scrf::SolvationSurfaces Struct Reference

Bundle of optional surfaces — coulomb is the electrostatic cavity, cds is the SMD cavitation-dispersion-solvent-rearrangement cavity. More...

#include <surfaces.h>

Public Member Functions
double	total_energy () const

Public Attributes
std::optional< SolvationSurface >	coulomb
std::optional< SolvationSurface >	cds

Detailed Description

Bundle of optional surfaces — coulomb is the electrostatic cavity, cds is the SMD cavitation-dispersion-solvent-rearrangement cavity.

CPCM-X populates coulomb only; SMD populates both; gas-phase / "null" returns no surfaces.

Member Function Documentation

total_energy()

double occ::scrf::SolvationSurfaces::total_energy ( ) const

inline

Member Data Documentation

cds

std::optional<SolvationSurface> occ::scrf::SolvationSurfaces::cds

coulomb

std::optional<SolvationSurface> occ::scrf::SolvationSurfaces::coulomb

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

• /home/runner/work/occ/occ/include/occ/scrf/surfaces.h