CDPL::ForceField::MMFF94InteractionParameterizer Member List

This is the complete list of members for CDPL::ForceField::MMFF94InteractionParameterizer, including all inherited members.

clearFilterFunctions()	CDPL::ForceField::MMFF94InteractionParameterizer
MMFF94InteractionParameterizer(unsigned int param_set=MMFF94ParameterSet::STATIC)	CDPL::ForceField::MMFF94InteractionParameterizer
MMFF94InteractionParameterizer(const MMFF94InteractionParameterizer &parameterizer)	CDPL::ForceField::MMFF94InteractionParameterizer
operator=(const MMFF94InteractionParameterizer &parameterizer)	CDPL::ForceField::MMFF94InteractionParameterizer
parameterize(const Chem::MolecularGraph &molgraph, MMFF94InteractionData &ia_data, unsigned int ia_types=InteractionType::ALL, bool strict=true)	CDPL::ForceField::MMFF94InteractionParameterizer
setAngleBendingFilterFunction(const InteractionFilterFunction3 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setAngleBendingParameterTable(const MMFF94AngleBendingParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setAromaticAtomTypeDefinitionTable(const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setBondChargeIncrementTable(const MMFF94BondChargeIncrementTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setBondStretchingFilterFunction(const InteractionFilterFunction2 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setBondStretchingParameterTable(const MMFF94BondStretchingParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setBondStretchingRuleParameterTable(const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setDefaultStretchBendParameterTable(const MMFF94DefaultStretchBendParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setDielectricConstant(double de_const)	CDPL::ForceField::MMFF94InteractionParameterizer
setDistanceExponent(double dist_expo)	CDPL::ForceField::MMFF94InteractionParameterizer
setElectrostaticFilterFunction(const InteractionFilterFunction2 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setFormalAtomChargeDefinitionTable(const MMFF94FormalAtomChargeDefinitionTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setHeavyToHydrogenAtomTypeMap(const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &map)	CDPL::ForceField::MMFF94InteractionParameterizer
setOutOfPlaneBendingFilterFunction(const InteractionFilterFunction4 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setOutOfPlaneBendingParameterTable(const MMFF94OutOfPlaneBendingParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setParameterSet(unsigned int param_set)	CDPL::ForceField::MMFF94InteractionParameterizer
setPartialBondChargeIncrementTable(const MMFF94PartialBondChargeIncrementTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setPrimaryToParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)	CDPL::ForceField::MMFF94InteractionParameterizer
setStretchBendFilterFunction(const InteractionFilterFunction3 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setStretchBendParameterTable(const MMFF94StretchBendParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setSymbolicAtomTypePatternTable(const MMFF94SymbolicAtomTypePatternTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setSymbolicToNumericAtomTypeMap(const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &map)	CDPL::ForceField::MMFF94InteractionParameterizer
setTorsionFilterFunction(const InteractionFilterFunction4 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setTorsionParameterTable(const MMFF94TorsionParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
setVanDerWaalsFilterFunction(const InteractionFilterFunction2 &func)	CDPL::ForceField::MMFF94InteractionParameterizer
setVanDerWaalsParameterTable(const MMFF94VanDerWaalsParameterTable::SharedPointer &table)	CDPL::ForceField::MMFF94InteractionParameterizer
SharedPointer typedef	CDPL::ForceField::MMFF94InteractionParameterizer