occ::solvent::cosmors::SolventModel Class Reference

A solvent held as its converged segment activities, ready to accept any solute at infinite dilution. More...

#include <cosmors.h>

Public Member Functions
	SolventModel (Component solvent, Parameters params={}, ActivityOptions options={})
Vec	segment_energies (const Component &solute) const
	Per-segment residual energy (a_i/a_eff) RT ln Γ_i for a solute at infinite dilution, in Hartree.
double	residual_energy (const Component &solute) const
	RT ln γ_res for the solute at infinite dilution, in Hartree.
double	combinatorial_energy (const Component &solute) const
	RT ln γ_comb for the solute at infinite dilution, in Hartree.
const Component &	solvent () const
const Parameters &	parameters () const
const ActivityOptions &	options () const

Detailed Description

A solvent held as its converged segment activities, ready to accept any solute at infinite dilution.

The fixed point is solved once for the pure solvent at construction; each solute is then a single test-particle evaluation against it, which is what makes a solvent screen cheap and what lets occ cg reuse one solvent across every surface patch.

Constructor & Destructor Documentation

SolventModel()

occ::solvent::cosmors::SolventModel::SolventModel ( Component  solvent, Parameters  params = {}, ActivityOptions  options = {}  )

explicit

Member Function Documentation

combinatorial_energy()

double occ::solvent::cosmors::SolventModel::combinatorial_energy

(

const Component &

solute

)

const

RT ln γ_comb for the solute at infinite dilution, in Hartree.

options()

const ActivityOptions & occ::solvent::cosmors::SolventModel::options ( ) const

inline

parameters()

const Parameters & occ::solvent::cosmors::SolventModel::parameters ( ) const

inline

residual_energy()

double occ::solvent::cosmors::SolventModel::residual_energy

(

const Component &

solute

)

const

RT ln γ_res for the solute at infinite dilution, in Hartree.

The sum of segment_energies.

segment_energies()

Vec occ::solvent::cosmors::SolventModel::segment_energies

(

const Component &

solute

)

const

Per-segment residual energy (a_i/a_eff) RT ln Γ_i for a solute at infinite dilution, in Hartree.

Additive over segments, so it partitions over contacts without further modelling.

solvent()

const Component & occ::solvent::cosmors::SolventModel::solvent ( ) const

inline

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

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