#include <BALL/KERNEL/molecularInteractions.h>
Definition at line 11 of file molecularInteractions.h.
◆ MolecularInteractions()
BALL::MolecularInteractions::MolecularInteractions |
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◆ addInteraction() [1/2]
void BALL::MolecularInteractions::addInteraction |
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const Atom * | atom, |
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String | interaction_type, |
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double | energy ) |
◆ addInteraction() [2/2]
void BALL::MolecularInteractions::addInteraction |
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String | interaction_type, |
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double | energy ) |
◆ clear()
void BALL::MolecularInteractions::clear |
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◆ getInteractionEnergy() [1/5]
double BALL::MolecularInteractions::getInteractionEnergy |
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◆ getInteractionEnergy() [2/5]
double BALL::MolecularInteractions::getInteractionEnergy |
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const Atom * | atom, |
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const list< String > & | interaction_types ) const |
◆ getInteractionEnergy() [3/5]
double BALL::MolecularInteractions::getInteractionEnergy |
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const Atom * | atom, |
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String | interaction_type ) const |
◆ getInteractionEnergy() [4/5]
double BALL::MolecularInteractions::getInteractionEnergy |
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const std::list< String > & | interaction_types | ) |
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◆ getInteractionEnergy() [5/5]
double BALL::MolecularInteractions::getInteractionEnergy |
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String | interaction_type | ) |
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◆ getInteractions() [1/2]
void BALL::MolecularInteractions::getInteractions |
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const std::list< String > & | interaction_types, |
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std::map< const Atom *, double > & | interactions ) const |
◆ getInteractions() [2/2]
const std::map< const Atom *, double > * BALL::MolecularInteractions::getInteractions |
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String | interaction_type | ) |
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◆ hasInteraction()
bool BALL::MolecularInteractions::hasInteraction |
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const Atom * | atom, |
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String | interaction_type ) const |
◆ setThreshold()
void BALL::MolecularInteractions::setThreshold |
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double | threshold | ) |
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◆ SAVE_ONLY_SUMS
bool BALL::MolecularInteractions::SAVE_ONLY_SUMS |
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static |