|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_FORCEFIELD_MMFF94CHARGECALCULATOR_HPP
30 #define CDPL_FORCEFIELD_MMFF94CHARGECALCULATOR_HPP
130 typedef std::vector<std::size_t> AtomIndexList;
134 void assignFormalCharges();
138 void calcPartialCharges(
Util::DArray& charges,
bool strict)
const;
139 double getBondChargeIncrement(
unsigned int bnd_type_idx,
unsigned int atom_type1,
unsigned int atom_type2,
152 AtomIndexList atomList;
158 #endif // CDPL_FORCEFIELD_MMFF94CHARGECALCULATOR_HPP
Definition of the class CDPL::ForceField::MMFF94BondChargeIncrementTable.
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void setAromaticRingSetFunction(const MMFF94RingSetFunction &func)
Definition: MMFF94FormalAtomChargeDefinitionTable.hpp:64
Definition: MMFF94BondChargeIncrementTable.hpp:63
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
Definition: MMFF94PartialBondChargeIncrementTable.hpp:62
Atom.
Definition: Atom.hpp:52
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
void setNumericAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
const Util::DArray & getFormalCharges() const
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
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
std::shared_ptr< MMFF94BondChargeIncrementTable > SharedPointer
Definition: MMFF94BondChargeIncrementTable.hpp:60
Definition of the class CDPL::Util::Array.
void setBondChargeIncrementTable(const MMFF94BondChargeIncrementTable::SharedPointer &table)
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::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::MMFF94PartialBondChargeIncrementTable.
std::shared_ptr< MMFF94PartialBondChargeIncrementTable > SharedPointer
Definition: MMFF94PartialBondChargeIncrementTable.hpp:59
void setSymbolicAtomTypeFunction(const MMFF94SymbolicAtomTypeFunction &func)
void setBondTypeIndexFunction(const MMFF94BondTypeIndexFunction &func)
The namespace of the Chemical Data Processing Library.
void setPartialBondChargeIncrementTable(const MMFF94PartialBondChargeIncrementTable::SharedPointer &table)
Definition: MMFF94ChargeCalculator.hpp:59
std::shared_ptr< MMFF94ChargeCalculator > SharedPointer
Definition: MMFF94ChargeCalculator.hpp:62
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
std::function< const std::string &(const Chem::Atom &)> MMFF94SymbolicAtomTypeFunction
A generic wrapper class used to store a user-defined symbolic MMFF94 atom type function.
Definition: MMFF94PropertyFunctions.hpp:61
Array< double > DArray
An array of double precision floating-point numbers.
Definition: Array.hpp:587
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setFormalChargeDefinitionTable(const MMFF94FormalAtomChargeDefinitionTable::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
Definition: MMFF94AtomTypePropertyTable.hpp:62
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
MMFF94ChargeCalculator(const Chem::MolecularGraph &molgraph, Util::DArray &charges, bool strict)
void calculate(const Chem::MolecularGraph &molgraph, Util::DArray &charges, bool strict)
Calculates MMFF94 partial charges for the atoms of a molecular graph.