cdpl_api_doc/c%2B%2B_api_doc/ForceField_8hpp_source.html

 /*

  * ForceField.hpp

  *

  * This file is part of the Chemical Data Processing Toolkit

  *

  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>

  *

  * This library is free software; you can redistribute it and/or

  * modify it under the terms of the GNU Lesser General Public

  * License as published by the Free Software Foundation; either

  * version 2 of the License, or (at your option) any later version.

  *

  * This library is distributed in the hope that it will be useful,

  * but WITHOUT ANY WARRANTY; without even the implied warranty of

  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU

  * Lesser General Public License for more details.

  *

  * You should have received a copy of the GNU Lesser General Public License

  * along with this library; see the file COPYING. If not, write to

  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,

  * Boston, MA 02111-1307, USA.

  */


 #ifndef CDPL_FORCEFIELD_HPP

 #define CDPL_FORCEFIELD_HPP


 #include "CDPL/ForceField/Exceptions.hpp"

 #include "CDPL/ForceField/AtomProperty.hpp"

 #include "CDPL/ForceField/BondProperty.hpp"

 #include "CDPL/ForceField/MolecularGraphProperty.hpp"

 #include "CDPL/ForceField/AtomFunctions.hpp"

 #include "CDPL/ForceField/BondFunctions.hpp"

 #include "CDPL/ForceField/MolecularGraphFunctions.hpp"

 #include "CDPL/ForceField/UtilityFunctions.hpp"

 #include "CDPL/ForceField/InteractionFilterFunctions.hpp"

 #include "CDPL/ForceField/TopologicalAtomDistanceFunction.hpp"

 #include "CDPL/ForceField/InteractionType.hpp"

 #include "CDPL/ForceField/GradientVectorTraits.hpp"

 #include "CDPL/ForceField/UFFAtomType.hpp"

 #include "CDPL/ForceField/UFFAtomTypePropertyTable.hpp"

 #include "CDPL/ForceField/MMFF94ParameterSet.hpp"

 #include "CDPL/ForceField/MMFF94PropertyFunctions.hpp"

 #include "CDPL/ForceField/MMFF94AromaticSSSRSubset.hpp"

 #include "CDPL/ForceField/MMFF94AtomTyper.hpp"

 #include "CDPL/ForceField/MMFF94BondTyper.hpp"

 #include "CDPL/ForceField/MMFF94ChargeCalculator.hpp"

 #include "CDPL/ForceField/MMFF94EnergyFunctions.hpp"

 #include "CDPL/ForceField/MMFF94GradientFunctions.hpp"

 #include "CDPL/ForceField/MMFF94EnergyCalculator.hpp"

 #include "CDPL/ForceField/MMFF94GradientCalculator.hpp"

 #include "CDPL/ForceField/MMFF94BondStretchingInteraction.hpp"

 #include "CDPL/ForceField/MMFF94AngleBendingInteraction.hpp"

 #include "CDPL/ForceField/MMFF94StretchBendInteraction.hpp"

 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteraction.hpp"

 #include "CDPL/ForceField/MMFF94TorsionInteraction.hpp"

 #include "CDPL/ForceField/MMFF94VanDerWaalsInteraction.hpp"

 #include "CDPL/ForceField/MMFF94ElectrostaticInteraction.hpp"

 #include "CDPL/ForceField/MMFF94BondStretchingInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94AngleBendingInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94StretchBendInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94TorsionInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94VanDerWaalsInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94ElectrostaticInteractionList.hpp"

 #include "CDPL/ForceField/MMFF94InteractionData.hpp"

 #include "CDPL/ForceField/MMFF94BondStretchingInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94AngleBendingInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94StretchBendInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94TorsionInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94VanDerWaalsInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94ElectrostaticInteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94InteractionParameterizer.hpp"

 #include "CDPL/ForceField/MMFF94SymbolicAtomTypePatternTable.hpp"

 #include "CDPL/ForceField/MMFF94HeavyToHydrogenAtomTypeMap.hpp"

 #include "CDPL/ForceField/MMFF94SymbolicToNumericAtomTypeMap.hpp"

 #include "CDPL/ForceField/MMFF94AromaticAtomTypeDefinitionTable.hpp"

 #include "CDPL/ForceField/MMFF94AtomTypePropertyTable.hpp"

 #include "CDPL/ForceField/MMFF94FormalAtomChargeDefinitionTable.hpp"

 #include "CDPL/ForceField/MMFF94BondChargeIncrementTable.hpp"

 #include "CDPL/ForceField/MMFF94PartialBondChargeIncrementTable.hpp"

 #include "CDPL/ForceField/MMFF94PrimaryToParameterAtomTypeMap.hpp"

 #include "CDPL/ForceField/MMFF94AngleBendingParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94BondStretchingParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94BondStretchingRuleParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94StretchBendParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94DefaultStretchBendParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94TorsionParameterTable.hpp"

 #include "CDPL/ForceField/MMFF94VanDerWaalsParameterTable.hpp"

 #include "CDPL/ForceField/ElasticPotential.hpp"

 #include "CDPL/ForceField/ElasticPotentialList.hpp"

 #include "CDPL/ForceField/ElasticPotentialFunctions.hpp"


 #endif // CDPL_FORCEFIELD_HPP

ElasticPotentialFunctions.hpp
Functions for the calculation of force fieldelastic potential energies and gradients.

ElasticPotentialList.hpp
Definition of the class CDPL::ForceField::ElasticPotentialList.

ElasticPotential.hpp
Definition of the class CDPL::ForceField::ElasticPotential.

AtomFunctions.hpp
Declaration of functions that operate on Chem::Atom instances.

AtomProperty.hpp
Definition of constants in namespace CDPL::ForceField::AtomProperty.

BondFunctions.hpp
Declaration of functions that operate on Chem::Bond instances.

BondProperty.hpp
Definition of constants in namespace CDPL::ForceField::BondProperty.

Exceptions.hpp
Definition of exception classes.

MolecularGraphFunctions.hpp
Declaration of functions that operate on Chem::MolecularGraph instances.

MolecularGraphProperty.hpp
Definition of constants in namespace CDPL::ForceField::MolecularGraphProperty.

UtilityFunctions.hpp
Utility functions used in the calculation of force field energies and gradients.

GradientVectorTraits.hpp
Definition of the class CDPL::ForceField::GradientVectorTraits.

InteractionFilterFunctions.hpp
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.

InteractionType.hpp
Definition of constants in namespace CDPL::ForceField::InteractionType.

MMFF94AngleBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionList.

MMFF94AngleBendingInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionParameterizer.

MMFF94AngleBendingInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteraction.

MMFF94AngleBendingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingParameterTable.

MMFF94AromaticAtomTypeDefinitionTable.hpp
Definition of the class CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable.

MMFF94AromaticSSSRSubset.hpp
Definition of the class CDPL::ForceField::MMFF94AromaticSSSRSubset.

MMFF94AtomTypePropertyTable.hpp
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.

MMFF94AtomTyper.hpp
Definition of the class CDPL::ForceField::MMFF94AtomTyper.

MMFF94BondChargeIncrementTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondChargeIncrementTable.

MMFF94BondStretchingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.

MMFF94BondStretchingInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer.

MMFF94BondStretchingInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteraction.

MMFF94BondStretchingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.

MMFF94BondStretchingRuleParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.

MMFF94BondTyper.hpp
Definition of the class CDPL::ForceField::MMFF94BondTyper.

MMFF94ChargeCalculator.hpp
Definition of the class CDPL::ForceField::MMFF94ChargeCalculator.

MMFF94DefaultStretchBendParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94DefaultStretchBendParameterTable.

MMFF94ElectrostaticInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.

MMFF94ElectrostaticInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer.

MMFF94ElectrostaticInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteraction.

MMFF94EnergyCalculator.hpp
Definition of the class CDPL::ForceField::MMFF94EnergyCalculator.

MMFF94EnergyFunctions.hpp
Functions for the calculation of MMFF94 interaction energies.

MMFF94FormalAtomChargeDefinitionTable.hpp
Definition of the class CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable.

MMFF94GradientCalculator.hpp
Definition of the class CDPL::ForceField::MMFF94GradientCalculator.

MMFF94GradientFunctions.hpp
Functions for the calculation of MMFF94 interaction energy gradients.

MMFF94HeavyToHydrogenAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94HeavyToHydrogenAtomTypeMap.

MMFF94InteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94InteractionData.

MMFF94InteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94InteractionParameterizer.

MMFF94OutOfPlaneBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.

MMFF94OutOfPlaneBendingInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer.

MMFF94OutOfPlaneBendingInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction.

MMFF94OutOfPlaneBendingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.

MMFF94ParameterSet.hpp
Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet.

MMFF94PartialBondChargeIncrementTable.hpp
Definition of the class CDPL::ForceField::MMFF94PartialBondChargeIncrementTable.

MMFF94PrimaryToParameterAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.

MMFF94PropertyFunctions.hpp
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...

MMFF94StretchBendInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionList.

MMFF94StretchBendInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionParameterizer.

MMFF94StretchBendInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteraction.

MMFF94StretchBendParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendParameterTable.

MMFF94SymbolicAtomTypePatternTable.hpp
Pattern of the class CDPL::ForceField::MMFF94SymbolicAtomTypePatternTable.

MMFF94SymbolicToNumericAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94SymbolicToNumericAtomTypeMap.

MMFF94TorsionInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionList.

MMFF94TorsionInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionParameterizer.

MMFF94TorsionInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteraction.

MMFF94TorsionParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionParameterTable.

MMFF94VanDerWaalsInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.

MMFF94VanDerWaalsInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer.

MMFF94VanDerWaalsInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteraction.

MMFF94VanDerWaalsParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.

TopologicalAtomDistanceFunction.hpp
Type definition of generic wrapper class for storing an user-defined topological atom-pair distance f...

UFFAtomTypePropertyTable.hpp
Definition of the class CDPL::ForceField::UFFAtomTypePropertyTable.

UFFAtomType.hpp
Definition of constants in namespace CDPL::ForceField::UFFAtomType.