occ::driver::CGSolvationModel Class Reference

Produces solvation surfaces for the cg pipeline. More...

#include <cg_solvation_model.h>

Public Member Functions
virtual	~CGSolvationModel ()=default
virtual std::string	name () const =0
virtual bool	supports_solvated_wavefunctions () const =0
	Whether the model can supply a wavefunction polarised by the real solvent.
virtual double	standard_state_shift () const
	Shift, in Hartree, taking the model's solvation free energy onto the same gas standard state as the sublimation free energy it is added to.
virtual void	validate (const SolventSpec &) const
	Rejects a mixture unless the model handles one.
virtual CGSolvationResult	compute (const std::string &basename, const std::vector< core::Molecule > &molecules, const std::vector< qm::Wavefunction > &gas_wavefunctions, const SolventSpec &solvent)=0

Detailed Description

Produces solvation surfaces for the cg pipeline.

Implementations differ only in how the per-element energies are obtained; everything downstream — partitioning, attribution, the result records — is shared.

Constructor & Destructor Documentation

~CGSolvationModel()

virtual occ::driver::CGSolvationModel::~CGSolvationModel ( )

virtualdefault

Member Function Documentation

compute()

virtual CGSolvationResult occ::driver::CGSolvationModel::compute ( const std::string &  basename, const std::vector< core::Molecule > &  molecules, const std::vector< qm::Wavefunction > &  gas_wavefunctions, const SolventSpec &  solvent  )

pure virtual

name()

virtual std::string occ::driver::CGSolvationModel::name ( ) const

pure virtual

standard_state_shift()

virtual double occ::driver::CGSolvationModel::standard_state_shift ( ) const

inlinevirtual

Shift, in Hartree, taking the model's solvation free energy onto the same gas standard state as the sublimation free energy it is added to.

The convention belongs to the model rather than to cg. Both SMD and openCOSMO-RS report ΔG_solv between a 1 mol/L ideal gas and a 1 mol/L solution — SMD by construction, openCOSMO-RS because its fitted intercept η was regressed onto experimental values on that convention — while cg's sublimation term ends at a 1 atm gas. Both therefore owe the RT ln(24.46) concentration shift. A model on another convention declares its own here rather than inheriting one.

Note this is not the model's own reference-state term: openCOSMO-RS's −RT ln(v_gas/v_liquid) is solute-specific (17.9 kJ/mol for water against 13.5 for cyclohexane) and is part of the fitted model, not a standard-state conversion.

supports_solvated_wavefunctions()

virtual bool occ::driver::CGSolvationModel::supports_solvated_wavefunctions ( ) const

pure virtual

Whether the model can supply a wavefunction polarised by the real solvent.

openCOSMO-RS cannot: its wavefunction is the ε=∞ conductor, so asking for solvated interaction energies is an error rather than a silent degradation.

validate()

virtual void occ::driver::CGSolvationModel::validate ( const SolventSpec &  ) const

virtual

Rejects a mixture unless the model handles one.

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

• /home/runner/work/occ/occ/include/occ/driver/cg_solvation_model.h