Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MMFF94InteractionParameterizer.hpp>
Public Types | |
typedef std::shared_ptr< MMFF94InteractionParameterizer > | SharedPointer |
typedef std::shared_ptr<MMFF94InteractionParameterizer> CDPL::ForceField::MMFF94InteractionParameterizer::SharedPointer |
CDPL::ForceField::MMFF94InteractionParameterizer::MMFF94InteractionParameterizer | ( | unsigned int | param_set = MMFF94ParameterSet::STATIC | ) |
CDPL::ForceField::MMFF94InteractionParameterizer::MMFF94InteractionParameterizer | ( | const MMFF94InteractionParameterizer & | parameterizer | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setBondStretchingFilterFunction | ( | const InteractionFilterFunction2 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setAngleBendingFilterFunction | ( | const InteractionFilterFunction3 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setStretchBendFilterFunction | ( | const InteractionFilterFunction3 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setOutOfPlaneBendingFilterFunction | ( | const InteractionFilterFunction4 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setTorsionFilterFunction | ( | const InteractionFilterFunction4 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setElectrostaticFilterFunction | ( | const InteractionFilterFunction2 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setVanDerWaalsFilterFunction | ( | const InteractionFilterFunction2 & | func | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::clearFilterFunctions | ( | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setSymbolicAtomTypePatternTable | ( | const MMFF94SymbolicAtomTypePatternTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setHeavyToHydrogenAtomTypeMap | ( | const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer & | map | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setSymbolicToNumericAtomTypeMap | ( | const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer & | map | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setAromaticAtomTypeDefinitionTable | ( | const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setAtomTypePropertyTable | ( | const MMFF94AtomTypePropertyTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setFormalAtomChargeDefinitionTable | ( | const MMFF94FormalAtomChargeDefinitionTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setBondChargeIncrementTable | ( | const MMFF94BondChargeIncrementTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setPartialBondChargeIncrementTable | ( | const MMFF94PartialBondChargeIncrementTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setPrimaryToParameterAtomTypeMap | ( | const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer & | map | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setAngleBendingParameterTable | ( | const MMFF94AngleBendingParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setBondStretchingParameterTable | ( | const MMFF94BondStretchingParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setBondStretchingRuleParameterTable | ( | const MMFF94BondStretchingRuleParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setStretchBendParameterTable | ( | const MMFF94StretchBendParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setDefaultStretchBendParameterTable | ( | const MMFF94DefaultStretchBendParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setOutOfPlaneBendingParameterTable | ( | const MMFF94OutOfPlaneBendingParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setTorsionParameterTable | ( | const MMFF94TorsionParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setVanDerWaalsParameterTable | ( | const MMFF94VanDerWaalsParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setDielectricConstant | ( | double | de_const | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setDistanceExponent | ( | double | dist_expo | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::setParameterSet | ( | unsigned int | param_set | ) |
MMFF94InteractionParameterizer& CDPL::ForceField::MMFF94InteractionParameterizer::operator= | ( | const MMFF94InteractionParameterizer & | parameterizer | ) |
void CDPL::ForceField::MMFF94InteractionParameterizer::parameterize | ( | const Chem::MolecularGraph & | molgraph, |
MMFF94InteractionData & | ia_data, | ||
unsigned int | ia_types = InteractionType::ALL , |
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bool | strict = true |
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) |