Chemical Data Processing Library C++ API - Version 1.1.1
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.