One cavity's worth of per-element solvation data. More...

#include <solvation_data.h>

Public Member Functions
size_t	size () const

double	total_area () const

double	total_energy () const

Public Attributes
std::string	name
	used for the per-cavity area channel and dump files

Mat3N	positions
	Bohr.

Vec	areas
	Bohr²

std::vector< SurfaceField >	energies
	Hartree, summed into the total.

std::vector< SurfaceField >	descriptors
	carried, never summed

Detailed Description

One cavity's worth of per-element solvation data.

A solvation model may use more than one cavity — SMD builds separate electrostatic and CDS cavities with different radii, so their elements do not correspond — which is why geometry lives here rather than being shared.

Member Function Documentation

◆ size()

size_t occ::cg::CavitySurface::size ( ) const

inline

◆ total_area()

double occ::cg::CavitySurface::total_area ( ) const

inline

◆ total_energy()

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

Member Data Documentation

◆ areas

Vec occ::cg::CavitySurface::areas

Bohr²

◆ descriptors

std::vector<SurfaceField> occ::cg::CavitySurface::descriptors

carried, never summed

◆ energies

std::vector<SurfaceField> occ::cg::CavitySurface::energies

Hartree, summed into the total.

◆ name

std::string occ::cg::CavitySurface::name

used for the per-cavity area channel and dump files

◆ positions

Mat3N occ::cg::CavitySurface::positions

Bohr.

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