BALL::MolecularInteractions Class Reference

#include <BALL/KERNEL/molecularInteractions.h>

Public Member Functions
	MolecularInteractions ()
void	clear ()
void	setThreshold (double threshold)
void	addInteraction (const Atom *atom, String interaction_type, double energy)
void	addInteraction (String interaction_type, double energy)
bool	hasInteraction (const Atom *atom, String interaction_type) const
double	getInteractionEnergy (const Atom *atom, String interaction_type) const
double	getInteractionEnergy (const Atom *atom, const list< String > &interaction_types) const
const std::map< const Atom *, double > *	getInteractions (String interaction_type) const
void	getInteractions (const std::list< String > &interaction_types, std::map< const Atom *, double > &interactions) const
double	getInteractionEnergy (String interaction_type) const
double	getInteractionEnergy (const std::list< String > &interaction_types) const
double	getInteractionEnergy () const

Static Public Attributes
static bool	SAVE_ONLY_SUMS

Detailed Description

Definition at line 11 of file molecularInteractions.h.

Constructor & Destructor Documentation

BALL::MolecularInteractions::MolecularInteractions

(

)

Member Function Documentation

void BALL::MolecularInteractions::addInteraction	(	const Atom *	atom,
		String	interaction_type,
		double	energy
	)

void BALL::MolecularInteractions::addInteraction	(	String	interaction_type,
		double	energy
	)

void BALL::MolecularInteractions::clear

(

)

double BALL::MolecularInteractions::getInteractionEnergy	(	const Atom *	atom,
		String	interaction_type
	)		const

double BALL::MolecularInteractions::getInteractionEnergy	(	const Atom *	atom,
		const list< String > &	interaction_types
	)		const

double BALL::MolecularInteractions::getInteractionEnergy

(

String

interaction_type

)

const

double BALL::MolecularInteractions::getInteractionEnergy

(

const std::list< String > &

interaction_types

)

const

double BALL::MolecularInteractions::getInteractionEnergy

(

)

const

const std::map<const Atom*,double>* BALL::MolecularInteractions::getInteractions

(

String

interaction_type

)

const

void BALL::MolecularInteractions::getInteractions	(	const std::list< String > &	interaction_types,
		std::map< const Atom *, double > &	interactions
	)		const

bool BALL::MolecularInteractions::hasInteraction	(	const Atom *	atom,
		String	interaction_type
	)		const

void BALL::MolecularInteractions::setThreshold

(

double

threshold

)

Member Data Documentation

bool BALL::MolecularInteractions::SAVE_ONLY_SUMS

static

Definition at line 15 of file molecularInteractions.h.