BALL  1.5.0
Public Member Functions | Static Public Attributes | List of all members
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

◆ MolecularInteractions()

BALL::MolecularInteractions::MolecularInteractions ( )

Member Function Documentation

◆ addInteraction() [1/2]

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

◆ addInteraction() [2/2]

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

◆ clear()

void BALL::MolecularInteractions::clear ( )

◆ getInteractionEnergy() [1/5]

double BALL::MolecularInteractions::getInteractionEnergy ( ) const

◆ getInteractionEnergy() [2/5]

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

◆ getInteractionEnergy() [3/5]

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

◆ getInteractionEnergy() [4/5]

double BALL::MolecularInteractions::getInteractionEnergy ( const std::list< String > &  interaction_types) const

◆ getInteractionEnergy() [5/5]

double BALL::MolecularInteractions::getInteractionEnergy ( String  interaction_type) const

◆ getInteractions() [1/2]

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

◆ getInteractions() [2/2]

const std::map<const Atom*,double>* BALL::MolecularInteractions::getInteractions ( String  interaction_type) const

◆ hasInteraction()

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

◆ setThreshold()

void BALL::MolecularInteractions::setThreshold ( double  threshold)

Member Data Documentation

◆ SAVE_ONLY_SUMS

bool BALL::MolecularInteractions::SAVE_ONLY_SUMS
static

Definition at line 15 of file molecularInteractions.h.