#include <MMFF94BondStretchingInteractionParameterizer.hpp>
◆ SharedPointer
◆ MMFF94BondStretchingInteractionParameterizer() [1/2]
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer |
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◆ MMFF94BondStretchingInteractionParameterizer() [2/2]
◆ setFilterFunction()
◆ setAtomTypeFunction()
◆ setBondTypeIndexFunction()
void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondTypeIndexFunction |
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const MMFF94BondTypeIndexFunction & |
func | ) |
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◆ setAromaticRingSetFunction()
void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAromaticRingSetFunction |
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const MMFF94RingSetFunction & |
func | ) |
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◆ setBondStretchingParameterTable()
◆ setBondStretchingRuleParameterTable()
◆ setAtomTypePropertyTable()
◆ parameterize()
◆ getParameters()
void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::getParameters |
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const Chem::MolecularGraph & |
molgraph, |
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const Chem::Bond & |
bond, |
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unsigned int & |
bond_type_idx, |
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double & |
force_const, |
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double & |
ref_length, |
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bool |
strict |
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The documentation for this class was generated from the following file: