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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94TORSIONINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94TORSIONINTERACTIONPARAMETERIZER_HPP
62 typedef std::shared_ptr<MMFF94TorsionInteractionParameterizer>
SharedPointer;
88 typedef std::vector<const Chem::Atom*> AtomList;
89 typedef std::vector<const Chem::Bond*> BondList;
93 unsigned int term_atom1_type,
unsigned int ctr_atom1_type,
unsigned int ctr_atom2_type,
94 unsigned int term_atom2_type,
unsigned int tor_type_idx,
const AtomTypePropEntry& ctr_atom1_prop_entry,
95 const AtomTypePropEntry& ctr_atom2_prop_entry,
double& tor_param1,
double& tor_param2,
96 double& tor_param3)
const;
100 unsigned int term_atom1_type,
unsigned int ctr_atom1_type,
unsigned int ctr_atom2_type,
101 unsigned int term_atom2_type,
unsigned int term_bond1_type_idx,
unsigned int ctr_bond_type_idx,
102 unsigned int term_bond2_type_idx)
const;
104 bool isInSecondPTERow(
unsigned int atomic_no)
const;
121 #endif // CDPL_FORCEFIELD_MMFF94TORSIONINTERACTIONPARAMETERIZER_HPP
std::shared_ptr< MMFF94PrimaryToParameterAtomTypeMap > SharedPointer
Definition: MMFF94PrimaryToParameterAtomTypeMap.hpp:59
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
std::shared_ptr< MMFF94TorsionInteractionParameterizer > SharedPointer
Definition: MMFF94TorsionInteractionParameterizer.hpp:62
Bond.
Definition: Bond.hpp:50
void setAromaticRingSetFunction(const MMFF94RingSetFunction &func)
void setParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
Atom.
Definition: Atom.hpp:52
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionList.
std::function< bool(const Chem::Atom &, const Chem::Atom &, const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction4
Definition: InteractionFilterFunctions.hpp:52
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
MMFF94TorsionInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94TorsionInteractionList &ia_list, bool strict)
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
Definition: MMFF94TorsionInteractionParameterizer.hpp:59
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 setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
The namespace of the Chemical Data Processing Library.
void setFilterFunction(const InteractionFilterFunction4 &func)
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
Definition of the class CDPL::ForceField::MMFF94TorsionParameterTable.
void setBondTypeIndexFunction(const MMFF94BondTypeIndexFunction &func)
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94TorsionInteractionList &ia_list, bool strict)
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setTorsionParameterTable(const MMFF94TorsionParameterTable::SharedPointer &table)
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
std::shared_ptr< MMFF94TorsionParameterTable > SharedPointer
Definition: MMFF94TorsionParameterTable.hpp:60
Definition: MMFF94AtomTypePropertyTable.hpp:62
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
MMFF94TorsionInteractionParameterizer()