A solvent, possibly a mixture, at a temperature. More...

#include <cg_solvation_model.h>

Public Member Functions
bool	is_mixture () const

const std::string &	single () const
	The single component name; throws for a mixture.

std::string	to_string () const

std::string	filename_tag () const
	Filesystem-safe label for output filenames: `water`, or `water0.75-ethanol0.25` for a mixture.

Static Public Member Functions
static SolventSpec	parse (const std::string &text)
	`water` or `water:0.7,ethanol:0.3`.

Public Attributes
std::vector< std::string >	components {"water"}

Vec	mole_fractions {Vec::Ones(1)}

double	temperature {298.15}

Detailed Description

A solvent, possibly a mixture, at a temperature.

Parsed from water, or water:0.7,ethanol:0.3 for a mixture. Only the σ-potential model accepts mixtures; the others reject them explicitly rather than silently using the first component.

Member Function Documentation

◆ filename_tag()

std::string occ::driver::SolventSpec::filename_tag ( ) const

Filesystem-safe label for output filenames: water, or water0.75-ethanol0.25 for a mixture.

Colons and commas are not portable in filenames.

◆ is_mixture()

bool occ::driver::SolventSpec::is_mixture ( ) const

inline

◆ parse()

static SolventSpec occ::driver::SolventSpec::parse ( const std::string & text )

static

water or water:0.7,ethanol:0.3.

Fractions are normalised; omitting them for a multi-component spec is an error.

◆ single()

const std::string & occ::driver::SolventSpec::single ( ) const

The single component name; throws for a mixture.

◆ to_string()

std::string occ::driver::SolventSpec::to_string ( ) const

Member Data Documentation

◆ components

std::vector<std::string> occ::driver::SolventSpec::components {"water"}

◆ mole_fractions

Vec occ::driver::SolventSpec::mole_fractions {Vec::Ones(1)}

◆ temperature

double occ::driver::SolventSpec::temperature {298.15}

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

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

Public Member Functions

Static Public Member Functions

Public Attributes