Resolves a solvent name to its segment ensemble, read from <name>.json or <name>.rsseg under the search paths, preferring the former within a directory. More...

#include <cosmors_io.h>

Public Member Functions
	SegmentStore (std::vector< std::string > search_paths)

bool	contains (const std::string &name) const

ComponentFile	get (const std::string &name) const
	Throws naming the paths searched and how to generate the ensemble.

std::vector< std::string >	available () const
	Names of every ensemble found, sorted.

const std::vector< std::string > &	search_paths () const

Static Public Member Functions
static SegmentStore	standard ()
	`$OCC_DATA_PATH/solvent/cosmors`, then the working directory.

Detailed Description

Resolves a solvent name to its segment ensemble, read from <name>.json or <name>.rsseg under the search paths, preferring the former within a directory.

Ensembles are produced by occ cosmo-rs; nothing is computed here.

Constructor & Destructor Documentation

◆ SegmentStore()

occ::solvent::cosmors::SegmentStore::SegmentStore ( std::vector< std::string > search_paths )

explicit

Member Function Documentation

◆ available()

std::vector< std::string > occ::solvent::cosmors::SegmentStore::available ( ) const

Names of every ensemble found, sorted.

◆ contains()

bool occ::solvent::cosmors::SegmentStore::contains ( const std::string & name ) const

◆ get()

ComponentFile occ::solvent::cosmors::SegmentStore::get ( const std::string & name ) const

Throws naming the paths searched and how to generate the ensemble.

◆ search_paths()

const std::vector< std::string > & occ::solvent::cosmors::SegmentStore::search_paths ( ) const

inline

◆ standard()

static SegmentStore occ::solvent::cosmors::SegmentStore::standard ( )

static

$OCC_DATA_PATH/solvent/cosmors, then the working directory.

occ ships no ensembles: compute the ones you need, or point a search path at a set distributed separately.

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

/home/runner/work/occ/occ/include/occ/solvent/cosmors_io.h

Public Member Functions

Static Public Member Functions