ForceField Directory Reference

Directory dependency graph for ForceField:

Files
file	ForceField/APIPrefix.hpp [code]
	Definition of the preprocessor macro CDPL_FORCEFIELD_API.
file	ForceField/AtomFunctions.hpp [code]
	Declaration of functions that operate on Chem::Atom instances.
file	ForceField/AtomProperty.hpp [code]
	Definition of constants in namespace CDPL::ForceField::AtomProperty.
file	ForceField/BondFunctions.hpp [code]
	Declaration of functions that operate on Chem::Bond instances.
file	ForceField/BondProperty.hpp [code]
	Definition of constants in namespace CDPL::ForceField::BondProperty.
file	ElasticPotential.hpp [code]
	Definition of the class CDPL::ForceField::ElasticPotential.
file	ElasticPotentialFunctions.hpp [code]
	Functions for the calculation of force fieldelastic potential energies and gradients.
file	ElasticPotentialList.hpp [code]
	Definition of the class CDPL::ForceField::ElasticPotentialList.
file	ForceField/Exceptions.hpp [code]
	Definition of exception classes.
file	GradientVectorTraits.hpp [code]
	Definition of the class CDPL::ForceField::GradientVectorTraits.
file	InteractionFilterFunctions.hpp [code]
	Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
file	InteractionType.hpp [code]
	Definition of constants in namespace CDPL::ForceField::InteractionType.
file	MMFF94AngleBendingInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AngleBendingInteraction.
file	MMFF94AngleBendingInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionList.
file	MMFF94AngleBendingInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionParameterizer.
file	MMFF94AngleBendingParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AngleBendingParameterTable.
file	MMFF94AromaticAtomTypeDefinitionTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable.
file	MMFF94AromaticSSSRSubset.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AromaticSSSRSubset.
file	MMFF94AtomTypePropertyTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
file	MMFF94AtomTyper.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94AtomTyper.
file	MMFF94BondChargeIncrementTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondChargeIncrementTable.
file	MMFF94BondStretchingInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondStretchingInteraction.
file	MMFF94BondStretchingInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.
file	MMFF94BondStretchingInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer.
file	MMFF94BondStretchingParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.
file	MMFF94BondStretchingRuleParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
file	MMFF94BondTyper.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94BondTyper.
file	MMFF94ChargeCalculator.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94ChargeCalculator.
file	MMFF94DefaultStretchBendParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94DefaultStretchBendParameterTable.
file	MMFF94ElectrostaticInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteraction.
file	MMFF94ElectrostaticInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.
file	MMFF94ElectrostaticInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer.
file	MMFF94EnergyCalculator.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94EnergyCalculator.
file	MMFF94EnergyFunctions.hpp [code]
	Functions for the calculation of MMFF94 interaction energies.
file	MMFF94FormalAtomChargeDefinitionTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable.
file	MMFF94GradientCalculator.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94GradientCalculator.
file	MMFF94GradientFunctions.hpp [code]
	Functions for the calculation of MMFF94 interaction energy gradients.
file	MMFF94HeavyToHydrogenAtomTypeMap.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94HeavyToHydrogenAtomTypeMap.
file	MMFF94InteractionData.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94InteractionData.
file	MMFF94InteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94InteractionParameterizer.
file	MMFF94OutOfPlaneBendingInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction.
file	MMFF94OutOfPlaneBendingInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.
file	MMFF94OutOfPlaneBendingInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer.
file	MMFF94OutOfPlaneBendingParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.
file	MMFF94ParameterSet.hpp [code]
	Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet.
file	MMFF94PartialBondChargeIncrementTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94PartialBondChargeIncrementTable.
file	MMFF94PrimaryToParameterAtomTypeMap.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
file	MMFF94PropertyFunctions.hpp [code]
	Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MMFF94 related properties.
file	MMFF94StretchBendInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94StretchBendInteraction.
file	MMFF94StretchBendInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionList.
file	MMFF94StretchBendInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionParameterizer.
file	MMFF94StretchBendParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94StretchBendParameterTable.
file	MMFF94SymbolicAtomTypePatternTable.hpp [code]
	Pattern of the class CDPL::ForceField::MMFF94SymbolicAtomTypePatternTable.
file	MMFF94SymbolicToNumericAtomTypeMap.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94SymbolicToNumericAtomTypeMap.
file	MMFF94TorsionInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94TorsionInteraction.
file	MMFF94TorsionInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94TorsionInteractionList.
file	MMFF94TorsionInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94TorsionInteractionParameterizer.
file	MMFF94TorsionParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94TorsionParameterTable.
file	MMFF94VanDerWaalsInteraction.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteraction.
file	MMFF94VanDerWaalsInteractionList.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.
file	MMFF94VanDerWaalsInteractionParameterizer.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer.
file	MMFF94VanDerWaalsParameterTable.hpp [code]
	Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.
file	ForceField/MolecularGraphFunctions.hpp [code]
	Declaration of functions that operate on Chem::MolecularGraph instances.
file	ForceField/MolecularGraphProperty.hpp [code]
	Definition of constants in namespace CDPL::ForceField::MolecularGraphProperty.
file	TopologicalAtomDistanceFunction.hpp [code]
	Type definition of generic wrapper class for storing an user-defined topological atom-pair distance function.
file	UFFAtomType.hpp [code]
	Definition of constants in namespace CDPL::ForceField::UFFAtomType.
file	UFFAtomTypePropertyTable.hpp [code]
	Definition of the class CDPL::ForceField::UFFAtomTypePropertyTable.
file	ForceField/UtilityFunctions.hpp [code]
	Utility functions used in the calculation of force field energies and gradients.