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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTIONPARAMETERIZER_HPP
66 typedef std::shared_ptr<MMFF94AngleBendingInteractionParameterizer>
SharedPointer;
97 unsigned int& angle_type_idx,
bool& linear,
double& force_const,
double& ref_angle,
bool strict)
const;
100 unsigned int ctr_atom_type,
const Chem::Atom& term_atom2,
unsigned int term_atom2_type,
const Chem::Bond& term_atom1_bnd,
101 const Chem::Bond& term_atom2_bnd,
unsigned int& angle_type_idx,
bool& linear,
double& force_const,
double& ref_angle,
bool strict)
const;
129 unsigned int getAngleTypeIndex(
const Chem::Bond& bond1,
const Chem::Bond& bond2, std::size_t r_size)
const;
131 typedef std::vector<const Chem::Atom*> AtomList;
132 typedef std::vector<const Chem::Bond*> BondList;
147 #endif // CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTIONPARAMETERIZER_HPP
Definition: MMFF94BondStretchingInteractionParameterizer.hpp:57
std::shared_ptr< MMFF94PrimaryToParameterAtomTypeMap > SharedPointer
Definition: MMFF94PrimaryToParameterAtomTypeMap.hpp:59
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
Bond.
Definition: Bond.hpp:50
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
Atom.
Definition: Atom.hpp:52
std::shared_ptr< MMFF94BondStretchingParameterTable > SharedPointer
Definition: MMFF94BondStretchingParameterTable.hpp:60
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
std::shared_ptr< MMFF94AngleBendingParameterTable > SharedPointer
Definition: MMFF94AngleBendingParameterTable.hpp:60
MolecularGraph.
Definition: MolecularGraph.hpp:52
MMFF94AngleBendingInteractionParameterizer()
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::MMFF94BondStretchingInteractionParameterizer.
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
Definition of the class CDPL::ForceField::MMFF94AngleBendingParameterTable.
void setBondStretchingRuleParameterTable(const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
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 setAngleBendingParameterTable(const MMFF94AngleBendingParameterTable::SharedPointer &table)
The namespace of the Chemical Data Processing Library.
MMFF94AngleBendingInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94AngleBendingInteractionList &ia_list, bool strict)
void setBondStretchingParameterTable(const MMFF94BondStretchingParameterTable::SharedPointer &table)
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94AngleBendingInteractionList &ia_list, bool strict)
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition: MMFF94AngleBendingInteractionParameterizer.hpp:63
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
void setBondTypeIndexFunction(const MMFF94BondTypeIndexFunction &func)
std::function< bool(const Chem::Atom &, const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction3
Definition: InteractionFilterFunctions.hpp:50
void setAromaticRingSetFunction(const MMFF94RingSetFunction &func)
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionList.
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
void setParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
std::shared_ptr< MMFF94AngleBendingInteractionParameterizer > SharedPointer
Definition: MMFF94AngleBendingInteractionParameterizer.hpp:66
void setFilterFunction(const InteractionFilterFunction3 &func)