occ::solvent::cosmors::Component Struct Reference

One component reduced to what the kernel needs: its segment descriptors, areas, and the cavity volume the combinatorial term uses. More...

#include <cosmors.h>

Public Member Functions
double	total_area () const
Eigen::Index	size () const

Static Public Member Functions
static Component	from_segments (const Segments &segments, double volume, double cavity_area=0.0)
	Pull the descriptors out of segments, which must have had average_sigma and average_sigma_orth applied on the same Parameters.

Public Attributes
Vec	sigma
	e/Ų, averaged on r_av
Vec	sigma_orth
	e/Ų
Vec	area
	Ų per segment.
IVec	atomic_number
	parent atom of each segment, for the vdW term
double	volume {0.0}
	ų
double	cavity_area {0.0}
	Cavity area for the combinatorial term, Ų.

Detailed Description

One component reduced to what the kernel needs: its segment descriptors, areas, and the cavity volume the combinatorial term uses.

Member Function Documentation

from_segments()

static Component occ::solvent::cosmors::Component::from_segments ( const Segments &  segments, double  volume, double  cavity_area = 0.0  )

static

Pull the descriptors out of segments, which must have had average_sigma and average_sigma_orth applied on the same Parameters.

A non-positive cavity_area defaults to the segment sum.

size()

Eigen::Index occ::solvent::cosmors::Component::size ( ) const

inline

total_area()

double occ::solvent::cosmors::Component::total_area ( ) const

inline

Member Data Documentation

area

Vec occ::solvent::cosmors::Component::area

Ų per segment.

atomic_number

IVec occ::solvent::cosmors::Component::atomic_number

parent atom of each segment, for the vdW term

cavity_area

double occ::solvent::cosmors::Component::cavity_area {0.0}

Cavity area for the combinatorial term, Ų.

The discretised segment areas need not sum to it exactly, so it is carried separately; zero falls back to the sum.

sigma

Vec occ::solvent::cosmors::Component::sigma

e/Ų, averaged on r_av

sigma_orth

Vec occ::solvent::cosmors::Component::sigma_orth

e/Ų

volume

double occ::solvent::cosmors::Component::volume {0.0}

ų

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

• /home/runner/work/occ/occ/include/occ/solvent/cosmors.h