Chemical Data Processing Library C++ API - Version 1.1.1
ForceField.hpp
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1 /*
2  * ForceField.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_FORCEFIELD_HPP
30 #define CDPL_FORCEFIELD_HPP
31 
32 #include "CDPL/ForceField/Exceptions.hpp"
33 #include "CDPL/ForceField/AtomProperty.hpp"
34 #include "CDPL/ForceField/BondProperty.hpp"
35 #include "CDPL/ForceField/MolecularGraphProperty.hpp"
36 #include "CDPL/ForceField/AtomFunctions.hpp"
37 #include "CDPL/ForceField/BondFunctions.hpp"
38 #include "CDPL/ForceField/MolecularGraphFunctions.hpp"
39 #include "CDPL/ForceField/UtilityFunctions.hpp"
40 #include "CDPL/ForceField/InteractionFilterFunctions.hpp"
41 #include "CDPL/ForceField/TopologicalAtomDistanceFunction.hpp"
42 #include "CDPL/ForceField/InteractionType.hpp"
43 #include "CDPL/ForceField/GradientVectorTraits.hpp"
44 #include "CDPL/ForceField/UFFAtomType.hpp"
45 #include "CDPL/ForceField/UFFAtomTypePropertyTable.hpp"
46 #include "CDPL/ForceField/MMFF94ParameterSet.hpp"
47 #include "CDPL/ForceField/MMFF94PropertyFunctions.hpp"
48 #include "CDPL/ForceField/MMFF94AromaticSSSRSubset.hpp"
49 #include "CDPL/ForceField/MMFF94AtomTyper.hpp"
50 #include "CDPL/ForceField/MMFF94BondTyper.hpp"
51 #include "CDPL/ForceField/MMFF94ChargeCalculator.hpp"
52 #include "CDPL/ForceField/MMFF94EnergyFunctions.hpp"
53 #include "CDPL/ForceField/MMFF94GradientFunctions.hpp"
54 #include "CDPL/ForceField/MMFF94EnergyCalculator.hpp"
55 #include "CDPL/ForceField/MMFF94GradientCalculator.hpp"
56 #include "CDPL/ForceField/MMFF94BondStretchingInteraction.hpp"
57 #include "CDPL/ForceField/MMFF94AngleBendingInteraction.hpp"
58 #include "CDPL/ForceField/MMFF94StretchBendInteraction.hpp"
59 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteraction.hpp"
60 #include "CDPL/ForceField/MMFF94TorsionInteraction.hpp"
61 #include "CDPL/ForceField/MMFF94VanDerWaalsInteraction.hpp"
62 #include "CDPL/ForceField/MMFF94ElectrostaticInteraction.hpp"
63 #include "CDPL/ForceField/MMFF94BondStretchingInteractionList.hpp"
64 #include "CDPL/ForceField/MMFF94AngleBendingInteractionList.hpp"
65 #include "CDPL/ForceField/MMFF94StretchBendInteractionList.hpp"
66 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteractionList.hpp"
67 #include "CDPL/ForceField/MMFF94TorsionInteractionList.hpp"
68 #include "CDPL/ForceField/MMFF94VanDerWaalsInteractionList.hpp"
69 #include "CDPL/ForceField/MMFF94ElectrostaticInteractionList.hpp"
70 #include "CDPL/ForceField/MMFF94InteractionData.hpp"
71 #include "CDPL/ForceField/MMFF94BondStretchingInteractionParameterizer.hpp"
72 #include "CDPL/ForceField/MMFF94AngleBendingInteractionParameterizer.hpp"
73 #include "CDPL/ForceField/MMFF94StretchBendInteractionParameterizer.hpp"
74 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteractionParameterizer.hpp"
75 #include "CDPL/ForceField/MMFF94TorsionInteractionParameterizer.hpp"
76 #include "CDPL/ForceField/MMFF94VanDerWaalsInteractionParameterizer.hpp"
77 #include "CDPL/ForceField/MMFF94ElectrostaticInteractionParameterizer.hpp"
78 #include "CDPL/ForceField/MMFF94InteractionParameterizer.hpp"
79 #include "CDPL/ForceField/MMFF94SymbolicAtomTypePatternTable.hpp"
80 #include "CDPL/ForceField/MMFF94HeavyToHydrogenAtomTypeMap.hpp"
81 #include "CDPL/ForceField/MMFF94SymbolicToNumericAtomTypeMap.hpp"
82 #include "CDPL/ForceField/MMFF94AromaticAtomTypeDefinitionTable.hpp"
83 #include "CDPL/ForceField/MMFF94AtomTypePropertyTable.hpp"
84 #include "CDPL/ForceField/MMFF94FormalAtomChargeDefinitionTable.hpp"
85 #include "CDPL/ForceField/MMFF94BondChargeIncrementTable.hpp"
86 #include "CDPL/ForceField/MMFF94PartialBondChargeIncrementTable.hpp"
87 #include "CDPL/ForceField/MMFF94PrimaryToParameterAtomTypeMap.hpp"
88 #include "CDPL/ForceField/MMFF94AngleBendingParameterTable.hpp"
89 #include "CDPL/ForceField/MMFF94BondStretchingParameterTable.hpp"
90 #include "CDPL/ForceField/MMFF94BondStretchingRuleParameterTable.hpp"
91 #include "CDPL/ForceField/MMFF94StretchBendParameterTable.hpp"
92 #include "CDPL/ForceField/MMFF94DefaultStretchBendParameterTable.hpp"
93 #include "CDPL/ForceField/MMFF94OutOfPlaneBendingParameterTable.hpp"
94 #include "CDPL/ForceField/MMFF94TorsionParameterTable.hpp"
95 #include "CDPL/ForceField/MMFF94VanDerWaalsParameterTable.hpp"
96 #include "CDPL/ForceField/ElasticPotential.hpp"
97 #include "CDPL/ForceField/ElasticPotentialList.hpp"
98 #include "CDPL/ForceField/ElasticPotentialFunctions.hpp"
99 
100 #endif // CDPL_FORCEFIELD_HPP
MMFF94BondChargeIncrementTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondChargeIncrementTable.
MMFF94InteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94InteractionParameterizer.
MMFF94OutOfPlaneBendingInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction.
MMFF94BondStretchingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.
MMFF94ElectrostaticInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteraction.
MMFF94BondStretchingRuleParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
MMFF94ElectrostaticInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer.
MMFF94EnergyFunctions.hpp
Functions for the calculation of MMFF94 interaction energies.
MMFF94VanDerWaalsParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.
MMFF94DefaultStretchBendParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94DefaultStretchBendParameterTable.
MolecularGraphFunctions.hpp
Declaration of functions that operate on Chem::MolecularGraph instances.
AtomFunctions.hpp
Declaration of functions that operate on Chem::Atom instances.
MMFF94SymbolicToNumericAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94SymbolicToNumericAtomTypeMap.
UtilityFunctions.hpp
Utility functions used in the calculation of force field energies and gradients.
MMFF94ChargeCalculator.hpp
Definition of the class CDPL::ForceField::MMFF94ChargeCalculator.
MMFF94GradientFunctions.hpp
Functions for the calculation of MMFF94 interaction energy gradients.
MMFF94VanDerWaalsInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer.
InteractionFilterFunctions.hpp
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
MMFF94HeavyToHydrogenAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94HeavyToHydrogenAtomTypeMap.
MMFF94VanDerWaalsInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteraction.
MMFF94OutOfPlaneBendingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.
Exceptions.hpp
Definition of exception classes.
MMFF94BondStretchingInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteraction.
MMFF94ParameterSet.hpp
Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet.
MMFF94TorsionInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionList.
MMFF94SymbolicAtomTypePatternTable.hpp
Pattern of the class CDPL::ForceField::MMFF94SymbolicAtomTypePatternTable.
MMFF94OutOfPlaneBendingInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer.
MMFF94TorsionInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionParameterizer.
MMFF94BondStretchingInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer.
MMFF94BondTyper.hpp
Definition of the class CDPL::ForceField::MMFF94BondTyper.
MMFF94PrimaryToParameterAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
MMFF94AngleBendingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingParameterTable.
MMFF94StretchBendInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteraction.
MMFF94BondStretchingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.
MMFF94AromaticAtomTypeDefinitionTable.hpp
Definition of the class CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable.
MMFF94StretchBendInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionParameterizer.
MMFF94TorsionInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteraction.
MMFF94StretchBendInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionList.
ElasticPotentialList.hpp
Definition of the class CDPL::ForceField::ElasticPotentialList.
MMFF94OutOfPlaneBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.
MMFF94PartialBondChargeIncrementTable.hpp
Definition of the class CDPL::ForceField::MMFF94PartialBondChargeIncrementTable.
MMFF94VanDerWaalsInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.
MMFF94AromaticSSSRSubset.hpp
Definition of the class CDPL::ForceField::MMFF94AromaticSSSRSubset.
MMFF94GradientCalculator.hpp
Definition of the class CDPL::ForceField::MMFF94GradientCalculator.
MMFF94StretchBendParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendParameterTable.
TopologicalAtomDistanceFunction.hpp
Type definition of generic wrapper class for storing an user-defined topological atom-pair distance f...
AtomProperty.hpp
Definition of constants in namespace CDPL::ForceField::AtomProperty.
MolecularGraphProperty.hpp
Definition of constants in namespace CDPL::ForceField::MolecularGraphProperty.
BondProperty.hpp
Definition of constants in namespace CDPL::ForceField::BondProperty.
MMFF94AtomTyper.hpp
Definition of the class CDPL::ForceField::MMFF94AtomTyper.
MMFF94AtomTypePropertyTable.hpp
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
MMFF94AngleBendingInteractionParameterizer.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionParameterizer.
MMFF94TorsionParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionParameterTable.
ElasticPotentialFunctions.hpp
Functions for the calculation of force fieldelastic potential energies and gradients.
UFFAtomType.hpp
Definition of constants in namespace CDPL::ForceField::UFFAtomType.
MMFF94EnergyCalculator.hpp
Definition of the class CDPL::ForceField::MMFF94EnergyCalculator.
InteractionType.hpp
Definition of constants in namespace CDPL::ForceField::InteractionType.
GradientVectorTraits.hpp
Definition of the class CDPL::ForceField::GradientVectorTraits.
UFFAtomTypePropertyTable.hpp
Definition of the class CDPL::ForceField::UFFAtomTypePropertyTable.
MMFF94AngleBendingInteraction.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteraction.
ElasticPotential.hpp
Definition of the class CDPL::ForceField::ElasticPotential.
MMFF94AngleBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionList.
MMFF94ElectrostaticInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.
MMFF94PropertyFunctions.hpp
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
MMFF94FormalAtomChargeDefinitionTable.hpp
Definition of the class CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable.
BondFunctions.hpp
Declaration of functions that operate on Chem::Bond instances.
MMFF94InteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94InteractionData.
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