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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94INTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94INTERACTIONPARAMETERIZER_HPP
85 class MMFF94InteractionData;
159 void setPropertyFunctions();
161 unsigned int getBondTypeIndex(
const Chem::Bond& bond)
const;
163 unsigned int getNumericAtomType(
const Chem::Atom& atom)
const;
165 const std::string& getSymbolicAtomType(
const Chem::Atom& atom)
const;
167 double getAtomCharge(
const Chem::Atom& atom)
const;
176 void setupAromaticRingSet();
177 void setupAtomTypes(
bool strict);
178 void setupBondTypeIndices(
bool strict);
179 void setupAtomCharges(
bool strict);
180 void setupTopDistances();
205 #endif // CDPL_FORCEFIELD_MMFF94INTERACTIONPARAMETERIZER_HPP
Definition of the class CDPL::ForceField::MMFF94BondChargeIncrementTable.
Definition: MMFF94BondStretchingInteractionParameterizer.hpp:57
std::shared_ptr< MMFF94PrimaryToParameterAtomTypeMap > SharedPointer
Definition: MMFF94PrimaryToParameterAtomTypeMap.hpp:59
void setBondStretchingRuleParameterTable(const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void setVanDerWaalsParameterTable(const MMFF94VanDerWaalsParameterTable::SharedPointer &table)
Array< std::string > SArray
An array of std::string objects.
Definition: Array.hpp:592
Definition: MMFF94InteractionData.hpp:51
void setSymbolicAtomTypePatternTable(const MMFF94SymbolicAtomTypePatternTable::SharedPointer &table)
const unsigned int ALL
Definition: InteractionType.hpp:53
CDPL_CHEM_API std::size_t getTopologicalDistance(const Atom &atom1, const Atom &atom2, const MolecularGraph &molgraph)
const unsigned int STATIC
Definition: MMFF94ParameterSet.hpp:46
void setAngleBendingParameterTable(const MMFF94AngleBendingParameterTable::SharedPointer &table)
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
Bond.
Definition: Bond.hpp:50
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.
Definition of the class CDPL::ForceField::MMFF94DefaultStretchBendParameterTable.
void setPartialBondChargeIncrementTable(const MMFF94PartialBondChargeIncrementTable::SharedPointer &table)
MMFF94InteractionParameterizer & operator=(const MMFF94InteractionParameterizer ¶meterizer)
void setDistanceExponent(double dist_expo)
std::shared_ptr< MMFF94AromaticAtomTypeDefinitionTable > SharedPointer
Definition: MMFF94AromaticAtomTypeDefinitionTable.hpp:57
Definition of the class CDPL::ForceField::MMFF94SymbolicToNumericAtomTypeMap.
std::shared_ptr< MMFF94InteractionParameterizer > SharedPointer
Definition: MMFF94InteractionParameterizer.hpp:91
Definition of the class CDPL::ForceField::MMFF94ChargeCalculator.
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer.
void clearFilterFunctions()
Definition: MMFF94OutOfPlaneBendingInteractionParameterizer.hpp:58
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
void setElectrostaticFilterFunction(const InteractionFilterFunction2 &func)
void setStretchBendParameterTable(const MMFF94StretchBendParameterTable::SharedPointer &table)
Definition of the class CDPL::ForceField::MMFF94HeavyToHydrogenAtomTypeMap.
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.
Definition: MMFF94AtomTyper.hpp:61
Atom.
Definition: Atom.hpp:52
void setAngleBendingFilterFunction(const InteractionFilterFunction3 &func)
void setTorsionFilterFunction(const InteractionFilterFunction4 &func)
std::shared_ptr< MMFF94BondStretchingParameterTable > SharedPointer
Definition: MMFF94BondStretchingParameterTable.hpp:60
MMFF94InteractionParameterizer(unsigned int param_set=MMFF94ParameterSet::STATIC)
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
void setTorsionParameterTable(const MMFF94TorsionParameterTable::SharedPointer &table)
Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet.
std::shared_ptr< MMFF94SymbolicToNumericAtomTypeMap > SharedPointer
Definition: MMFF94SymbolicToNumericAtomTypeMap.hpp:53
Definition: MMFF94VanDerWaalsInteractionParameterizer.hpp:55
Pattern of the class CDPL::ForceField::MMFF94SymbolicAtomTypePatternTable.
std::shared_ptr< MMFF94DefaultStretchBendParameterTable > SharedPointer
Definition: MMFF94DefaultStretchBendParameterTable.hpp:60
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
std::function< bool(const Chem::Atom &, const Chem::Atom &, const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction4
Definition: InteractionFilterFunctions.hpp:52
void setPrimaryToParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
Definition: MMFF94StretchBendInteractionParameterizer.hpp:64
std::shared_ptr< MMFF94AngleBendingParameterTable > SharedPointer
Definition: MMFF94AngleBendingParameterTable.hpp:60
MolecularGraph.
Definition: MolecularGraph.hpp:52
std::shared_ptr< MMFF94BondChargeIncrementTable > SharedPointer
Definition: MMFF94BondChargeIncrementTable.hpp:60
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer.
Definition of the class CDPL::Util::Array.
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.
void setStretchBendFilterFunction(const InteractionFilterFunction3 &func)
Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.
Definition: MMFF94TorsionInteractionParameterizer.hpp:59
std::shared_ptr< MMFF94BondStretchingRuleParameterTable > SharedPointer
Definition: MMFF94BondStretchingRuleParameterTable.hpp:60
void setSymbolicToNumericAtomTypeMap(const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &map)
std::shared_ptr< MMFF94SymbolicAtomTypePatternTable > SharedPointer
Definition: MMFF94SymbolicAtomTypePatternTable.hpp:58
void setFormalAtomChargeDefinitionTable(const MMFF94FormalAtomChargeDefinitionTable::SharedPointer &table)
CDPL_CHEM_API FragmentList::SharedPointer getAromaticRings(const MolecularGraph &molgraph)
Definition of the class CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable.
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionParameterizer.
void setVanDerWaalsFilterFunction(const InteractionFilterFunction2 &func)
void setHeavyToHydrogenAtomTypeMap(const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &map)
Definition of the class CDPL::ForceField::MMFF94PartialBondChargeIncrementTable.
void setOutOfPlaneBendingParameterTable(const MMFF94OutOfPlaneBendingParameterTable::SharedPointer &table)
std::shared_ptr< MMFF94AromaticSSSRSubset > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94AromaticSSSRSubset instance...
Definition: MMFF94AromaticSSSRSubset.hpp:64
Definition of the class CDPL::ForceField::MMFF94AromaticSSSRSubset.
std::shared_ptr< MMFF94PartialBondChargeIncrementTable > SharedPointer
Definition: MMFF94PartialBondChargeIncrementTable.hpp:59
Definition of the class CDPL::ForceField::MMFF94StretchBendParameterTable.
The namespace of the Chemical Data Processing Library.
void setParameterSet(unsigned int param_set)
void setBondChargeIncrementTable(const MMFF94BondChargeIncrementTable::SharedPointer &table)
void setDielectricConstant(double de_const)
void setDefaultStretchBendParameterTable(const MMFF94DefaultStretchBendParameterTable::SharedPointer &table)
Definition of the class CDPL::ForceField::MMFF94AtomTyper.
Definition: MMFF94ChargeCalculator.hpp:59
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94TorsionParameterTable.
std::shared_ptr< MMFF94HeavyToHydrogenAtomTypeMap > SharedPointer
Definition: MMFF94HeavyToHydrogenAtomTypeMap.hpp:53
std::shared_ptr< MMFF94VanDerWaalsParameterTable > SharedPointer
Definition: MMFF94VanDerWaalsParameterTable.hpp:60
Definition: MMFF94ElectrostaticInteractionParameterizer.hpp:54
Array< double > DArray
An array of double precision floating-point numbers.
Definition: Array.hpp:587
Definition of matrix data types.
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setBondStretchingFilterFunction(const InteractionFilterFunction2 &func)
Definition of constants in namespace CDPL::ForceField::InteractionType.
Array< unsigned int > UIArray
An array of unsigned integers.
Definition: Array.hpp:562
void setBondStretchingParameterTable(const MMFF94BondStretchingParameterTable::SharedPointer &table)
Definition: MMFF94AngleBendingInteractionParameterizer.hpp:63
std::shared_ptr< SelfType > SharedPointer
Definition: Matrix.hpp:297
std::shared_ptr< MMFF94StretchBendParameterTable > SharedPointer
Definition: MMFF94StretchBendParameterTable.hpp:60
std::shared_ptr< MMFF94TorsionParameterTable > SharedPointer
Definition: MMFF94TorsionParameterTable.hpp:60
Definition: MMFF94InteractionParameterizer.hpp:88
Definition: MMFF94BondTyper.hpp:51
std::function< bool(const Chem::Atom &, const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction3
Definition: InteractionFilterFunctions.hpp:50
MMFF94InteractionParameterizer(const MMFF94InteractionParameterizer ¶meterizer)
std::shared_ptr< MMFF94OutOfPlaneBendingParameterTable > SharedPointer
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:60
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94InteractionData &ia_data, unsigned int ia_types=InteractionType::ALL, bool strict=true)
void setOutOfPlaneBendingFilterFunction(const InteractionFilterFunction4 &func)
void setAromaticAtomTypeDefinitionTable(const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &table)
std::function< bool(const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction2
Definition: InteractionFilterFunctions.hpp:48