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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
61 typedef std::shared_ptr<MMFF94OutOfPlaneBendingInteractionParameterizer>
SharedPointer;
82 typedef std::vector<const Chem::Atom*> AtomList;
85 std::size_t ctr_atom_idx,
const AtomList& nbr_atoms,
bool strict)
const;
88 std::size_t ctr_atom_idx,
unsigned int nbr_atom_types[3],
const AtomList& nbr_atoms)
const;
100 #endif // CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
std::shared_ptr< MMFF94PrimaryToParameterAtomTypeMap > SharedPointer
Definition: MMFF94PrimaryToParameterAtomTypeMap.hpp:59
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
void setParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
Definition: MMFF94OutOfPlaneBendingInteractionParameterizer.hpp:58
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.
MMFF94OutOfPlaneBendingInteractionParameterizer()
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
MMFF94OutOfPlaneBendingInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94OutOfPlaneBendingInteractionList &ia_list, bool strict)
std::function< bool(const Chem::Atom &, const Chem::Atom &, const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction4
Definition: InteractionFilterFunctions.hpp:52
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94OutOfPlaneBendingInteractionList &ia_list, bool strict)
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
void setOutOfPlaneBendingParameterTable(const MMFF94OutOfPlaneBendingParameterTable::SharedPointer &table)
std::function< unsigned int(const Chem::Atom &)> MMFF94NumericAtomTypeFunction
A generic wrapper class used to store a user-defined numeric MMFF94 atom type function.
Definition: MMFF94PropertyFunctions.hpp:56
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.
std::shared_ptr< MMFF94OutOfPlaneBendingInteractionParameterizer > SharedPointer
Definition: MMFF94OutOfPlaneBendingInteractionParameterizer.hpp:61
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setFilterFunction(const InteractionFilterFunction4 &func)
std::shared_ptr< MMFF94OutOfPlaneBendingParameterTable > SharedPointer
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:60
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...