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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTIONPARAMETERIZER_HPP
60 typedef std::shared_ptr<MMFF94BondStretchingInteractionParameterizer>
SharedPointer;
85 unsigned int& bond_type_idx,
double& force_const,
double& ref_length,
bool strict)
const;
91 unsigned int bond_type_idx,
unsigned int atom1_type,
unsigned int atom2_type,
92 double& force_const,
double& ref_length)
const;
109 #endif // CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTIONPARAMETERIZER_HPP
Definition: MMFF94BondStretchingInteractionParameterizer.hpp:57
std::shared_ptr< MMFF94BondStretchingInteractionParameterizer > SharedPointer
Definition: MMFF94BondStretchingInteractionParameterizer.hpp:60
void setBondTypeIndexFunction(const MMFF94BondTypeIndexFunction &func)
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void setBondStretchingParameterTable(const MMFF94BondStretchingParameterTable::SharedPointer &table)
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
Bond.
Definition: Bond.hpp:50
MMFF94BondStretchingInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
void setBondStretchingRuleParameterTable(const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
void setAromaticRingSetFunction(const MMFF94RingSetFunction &func)
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
std::shared_ptr< MMFF94BondStretchingParameterTable > SharedPointer
Definition: MMFF94BondStretchingParameterTable.hpp:60
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
MolecularGraph.
Definition: MolecularGraph.hpp:52
std::function< unsigned int(const Chem::Bond &)> MMFF94BondTypeIndexFunction
A generic wrapper class used to store a user-defined MMFF94 bond type index function.
Definition: MMFF94PropertyFunctions.hpp:71
Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.
std::shared_ptr< MMFF94BondStretchingRuleParameterTable > SharedPointer
Definition: MMFF94BondStretchingRuleParameterTable.hpp:60
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
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
void setFilterFunction(const InteractionFilterFunction2 &func)
MMFF94BondStretchingInteractionParameterizer()
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
void getParameters(const Chem::MolecularGraph &molgraph, const Chem::Bond &bond, unsigned int &bond_type_idx, double &force_const, double &ref_length, bool strict) const
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
std::function< const Chem::FragmentList::SharedPointer &(const Chem::MolecularGraph &)> MMFF94RingSetFunction
A generic wrapper class used to store a user-defined MMFF94 ring set function.
Definition: MMFF94PropertyFunctions.hpp:76
Definition: MMFF94AtomTypePropertyTable.hpp:62
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
std::function< bool(const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction2
Definition: InteractionFilterFunctions.hpp:48