cosmors_io.h File Reference

#include <occ/solvent/cosmors.h>
#include <string>
#include <vector>

Include dependency graph for cosmors_io.h:

Classes
struct	occ::solvent::cosmors::ComponentFile
	A solvent's segment ensemble as stored on disk. More...
class	occ::solvent::cosmors::SegmentStore
	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...

Namespaces
namespace	occ
namespace	occ::solvent
	solvation models for correction of QM methods (implicit only for now)
namespace	occ::solvent::cosmors
	The openCOSMO-RS solvation free energy expression.

Functions
ComponentFile	occ::solvent::cosmors::read_segments (const std::string &path)
	Read an ensemble, picking the layout from the file extension.
void	occ::solvent::cosmors::write_segments (const std::string &path, const std::string &name, const Component &component, const Parameters &params, const std::string &method={}, const std::string &basis={})
	Write an ensemble.
ComponentFile	occ::solvent::cosmors::load_solvent (const SegmentStore &store, const std::string &name, const Parameters &params, const std::string &method={}, const std::string &basis={})
	Load name's ensemble and check it against the parameters in use.