Chemical Data Processing Library C++ API - Version 1.1.1
CDPL
ForceField
ForceField Directory Reference
Directory dependency graph for ForceField:
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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.
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