|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_FORCEFIELD_HPP
30 #define CDPL_FORCEFIELD_HPP
100 #endif // CDPL_FORCEFIELD_HPP
Definition of the class CDPL::ForceField::MMFF94BondChargeIncrementTable.
Definition of the class CDPL::ForceField::MMFF94InteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction.
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteraction.
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer.
Functions for the calculation of MMFF94 interaction energies.
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.
Definition of the class CDPL::ForceField::MMFF94DefaultStretchBendParameterTable.
Declaration of functions that operate on Chem::MolecularGraph instances.
Declaration of functions that operate on Chem::Atom instances.
Definition of the class CDPL::ForceField::MMFF94SymbolicToNumericAtomTypeMap.
Utility functions used in the calculation of force field energies and gradients.
Definition of the class CDPL::ForceField::MMFF94ChargeCalculator.
Functions for the calculation of MMFF94 interaction energy gradients.
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer.
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
Definition of the class CDPL::ForceField::MMFF94HeavyToHydrogenAtomTypeMap.
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteraction.
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.
Definition of exception classes.
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteraction.
Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet.
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionList.
Pattern of the class CDPL::ForceField::MMFF94SymbolicAtomTypePatternTable.
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94BondTyper.
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
Definition of the class CDPL::ForceField::MMFF94AngleBendingParameterTable.
Definition of the class CDPL::ForceField::MMFF94StretchBendInteraction.
Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.
Definition of the class CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable.
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94TorsionInteraction.
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionList.
Definition of the class CDPL::ForceField::ElasticPotentialList.
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.
Definition of the class CDPL::ForceField::MMFF94PartialBondChargeIncrementTable.
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.
Definition of the class CDPL::ForceField::MMFF94AromaticSSSRSubset.
Definition of the class CDPL::ForceField::MMFF94GradientCalculator.
Definition of the class CDPL::ForceField::MMFF94StretchBendParameterTable.
Type definition of generic wrapper class for storing an user-defined topological atom-pair distance f...
Definition of constants in namespace CDPL::ForceField::AtomProperty.
Definition of constants in namespace CDPL::ForceField::MolecularGraphProperty.
Definition of constants in namespace CDPL::ForceField::BondProperty.
Definition of the class CDPL::ForceField::MMFF94AtomTyper.
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94TorsionParameterTable.
Functions for the calculation of force fieldelastic potential energies and gradients.
Definition of constants in namespace CDPL::ForceField::UFFAtomType.
Definition of the class CDPL::ForceField::MMFF94EnergyCalculator.
Definition of constants in namespace CDPL::ForceField::InteractionType.
Definition of the class CDPL::ForceField::GradientVectorTraits.
Definition of the class CDPL::ForceField::UFFAtomTypePropertyTable.
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteraction.
Definition of the class CDPL::ForceField::ElasticPotential.
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionList.
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
Declaration of functions that operate on Chem::Bond instances.
Definition of the class CDPL::ForceField::MMFF94InteractionData.