#include <BALL/MOLMEC/MMFF94/MMFF94NonBonded.h>
MMFF94 NonBonded (VdW + Electrostatic) component
Definition at line 31 of file MMFF94NonBonded.h.
◆ MMFF94NonBonded() [1/3]
BALL::MMFF94NonBonded::MMFF94NonBonded |
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◆ MMFF94NonBonded() [2/3]
BALL::MMFF94NonBonded::MMFF94NonBonded |
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ForceField & |
force_field | ) |
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◆ MMFF94NonBonded() [3/3]
BALL::MMFF94NonBonded::MMFF94NonBonded |
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const MMFF94NonBonded & |
MMFF94_non_bonded | ) |
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◆ ~MMFF94NonBonded()
virtual BALL::MMFF94NonBonded::~MMFF94NonBonded |
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◆ clear()
virtual void BALL::MMFF94NonBonded::clear |
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◆ determineMethodOfAtomPairGeneration()
Computes the most efficient way to calculate the non-bonded atom pairs.
◆ getAtomPairs()
◆ getESEnergy()
double BALL::MMFF94NonBonded::getESEnergy |
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◆ getNonBondedData()
◆ getVDWEnergy()
double BALL::MMFF94NonBonded::getVDWEnergy |
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const |
◆ operator=()
◆ operator==()
◆ setup()
virtual bool BALL::MMFF94NonBonded::setup |
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◆ update()
virtual void BALL::MMFF94NonBonded::update |
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◆ updateEnergy()
virtual double BALL::MMFF94NonBonded::updateEnergy |
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◆ updateForces()
virtual void BALL::MMFF94NonBonded::updateForces |
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◆ es_energy_
double BALL::MMFF94NonBonded::es_energy_ |
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◆ vdw_energy_
double BALL::MMFF94NonBonded::vdw_energy_ |
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