occ::interaction::PairEnergyStore Class Reference

#include <pair_energy_store.h>

Public Types
enum class	Kind { JSON , XYZ , Memory }

Public Member Functions
	PairEnergyStore (Kind kind=Kind::XYZ, std::string name="")
bool	save (int id, const core::Dimer &d, const CEEnergyComponents &e)
bool	load (int id, const core::Dimer &d, CEEnergyComponents &e)
std::string	dimer_filename (int id, const core::Dimer &d) const

Public Attributes
Kind	kind {Kind::XYZ}
std::string	name

Member Enumeration Documentation

Kind

enum class occ::interaction::PairEnergyStore::Kind

strong

Enumerator
JSON
XYZ
Memory

Constructor & Destructor Documentation

PairEnergyStore()

occ::interaction::PairEnergyStore::PairEnergyStore ( Kind kind = Kind::XYZ, std::string name = "" )

explicit

Member Function Documentation

dimer_filename()

std::string occ::interaction::PairEnergyStore::dimer_filename	(	int	id,
		const core::Dimer &	d ) const

load()

bool occ::interaction::PairEnergyStore::load	(	int	id,
		const core::Dimer &	d,
		CEEnergyComponents &	e )

save()

bool occ::interaction::PairEnergyStore::save	(	int	id,
		const core::Dimer &	d,
		const CEEnergyComponents &	e )

Member Data Documentation

kind

Kind occ::interaction::PairEnergyStore::kind {Kind::XYZ}

name

std::string occ::interaction::PairEnergyStore::name

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

• /home/runner/work/occ/occ/include/occ/interaction/pair_energy_store.h