occ
Loading...
Searching...
No Matches
Public Member Functions | Public Attributes | List of all members
occ::cg::SMDSolventSurfaces Struct Reference

#include <solvent_surface.h>

Collaboration diagram for occ::cg::SMDSolventSurfaces:
[legend]

Public Member Functions

double total_energy () const
 

Public Attributes

SolventSurface coulomb
 
SolventSurface cds
 
occ::Vec electronic_energies
 
double total_solvation_energy {0.0}
 
double electronic_contribution {0.0}
 
double gas_phase_contribution {0.0}
 
double free_energy_correction {0.0}
 

Member Function Documentation

◆ total_energy()

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

Member Data Documentation

◆ cds

SolventSurface occ::cg::SMDSolventSurfaces::cds

◆ coulomb

SolventSurface occ::cg::SMDSolventSurfaces::coulomb

◆ electronic_contribution

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

◆ electronic_energies

occ::Vec occ::cg::SMDSolventSurfaces::electronic_energies

◆ free_energy_correction

double occ::cg::SMDSolventSurfaces::free_energy_correction {0.0}

◆ gas_phase_contribution

double occ::cg::SMDSolventSurfaces::gas_phase_contribution {0.0}

◆ total_solvation_energy

double occ::cg::SMDSolventSurfaces::total_solvation_energy {0.0}
The documentation for this struct was generated from the following file: