occ::solvent::cosmors::Segments Struct Reference

Per-segment COSMO data. More...

#include <cosmors_segments.h>

Public Member Functions
Eigen::Index	size () const
double	total_area () const
double	total_charge () const
	Σ a_i σ_i.
double	total_charge_averaged () const

Public Attributes
Mat3N	positions
	Bohr.
Vec	areas
	Ų
Vec	sigma
	e/Ų, raw q_i / a_i
Vec	sigma_averaged
	e/Ų, after average_sigma
Vec	sigma_orth
	e/Ų, after average_sigma_orth; empty for models that do not use it.
IVec	atom_index
IVec	atomic_number
	of the parent atom

Detailed Description

Per-segment COSMO data.

Member Function Documentation

size()

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

inline

total_area()

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

inline

total_charge()

double occ::solvent::cosmors::Segments::total_charge

(

)

const

Σ a_i σ_i.

For a conductor cavity this approaches −q_solute; the deviation measures the cavity discretisation error.

total_charge_averaged()

double occ::solvent::cosmors::Segments::total_charge_averaged

(

)

const

Member Data Documentation

areas

Vec occ::solvent::cosmors::Segments::areas

Ų

atom_index

IVec occ::solvent::cosmors::Segments::atom_index

atomic_number

IVec occ::solvent::cosmors::Segments::atomic_number

of the parent atom

positions

Mat3N occ::solvent::cosmors::Segments::positions

Bohr.

sigma

Vec occ::solvent::cosmors::Segments::sigma

e/Ų, raw q_i / a_i

sigma_averaged

Vec occ::solvent::cosmors::Segments::sigma_averaged

e/Ų, after average_sigma

sigma_orth

Vec occ::solvent::cosmors::Segments::sigma_orth

e/Ų, after average_sigma_orth; empty for models that do not use it.

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

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