#include <BALL/KERNEL/molecularInteractions.h>
Definition at line 11 of file molecularInteractions.h.
§ MolecularInteractions()
BALL::MolecularInteractions::MolecularInteractions |
( |
| ) |
|
§ 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 Atom * |
atom, |
|
|
String |
interaction_type |
|
) |
| const |
§ getInteractionEnergy() [2/5]
double BALL::MolecularInteractions::getInteractionEnergy |
( |
const Atom * |
atom, |
|
|
const list< String > & |
interaction_types |
|
) |
| const |
§ getInteractionEnergy() [3/5]
double BALL::MolecularInteractions::getInteractionEnergy |
( |
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 |
( |
| ) |
const |
§ getInteractions() [1/2]
const std::map<const Atom*,double>* BALL::MolecularInteractions::getInteractions |
( |
String |
interaction_type | ) |
const |
§ getInteractions() [2/2]
void BALL::MolecularInteractions::getInteractions |
( |
const std::list< String > & |
interaction_types, |
|
|
std::map< const Atom *, double > & |
interactions |
|
) |
| const |
§ hasInteraction()
bool BALL::MolecularInteractions::hasInteraction |
( |
const Atom * |
atom, |
|
|
String |
interaction_type |
|
) |
| const |
§ setThreshold()
void BALL::MolecularInteractions::setThreshold |
( |
double |
threshold | ) |
|
§ SAVE_ONLY_SUMS
bool BALL::MolecularInteractions::SAVE_ONLY_SUMS |
|
static |