ForceField/AtomFunctions.hpp File Reference

Declaration of functions that operate on Chem::Atom instances. More...

#include <string>
#include "CDPL/ForceField/APIPrefix.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::ForceField
	Contains classes and functions related to molecular force fields.

Functions
CDPL_FORCEFIELD_API const std::string &	CDPL::ForceField::getMMFF94SymbolicType (const Chem::Atom &atom)
CDPL_FORCEFIELD_API void	CDPL::ForceField::setMMFF94SymbolicType (Chem::Atom &atom, const std::string &type)
CDPL_FORCEFIELD_API void	CDPL::ForceField::clearMMFF94SymbolicType (Chem::Atom &atom)
CDPL_FORCEFIELD_API bool	CDPL::ForceField::hasMMFF94SymbolicType (const Chem::Atom &atom)
CDPL_FORCEFIELD_API unsigned int	CDPL::ForceField::getMMFF94NumericType (const Chem::Atom &atom)
CDPL_FORCEFIELD_API void	CDPL::ForceField::setMMFF94NumericType (Chem::Atom &atom, unsigned int type)
CDPL_FORCEFIELD_API void	CDPL::ForceField::clearMMFF94NumericType (Chem::Atom &atom)
CDPL_FORCEFIELD_API bool	CDPL::ForceField::hasMMFF94NumericType (const Chem::Atom &atom)
CDPL_FORCEFIELD_API double	CDPL::ForceField::getMMFF94Charge (const Chem::Atom &atom)
CDPL_FORCEFIELD_API void	CDPL::ForceField::setMMFF94Charge (Chem::Atom &atom, double charge)
CDPL_FORCEFIELD_API void	CDPL::ForceField::clearMMFF94Charge (Chem::Atom &atom)
CDPL_FORCEFIELD_API bool	CDPL::ForceField::hasMMFF94Charge (const Chem::Atom &atom)
CDPL_FORCEFIELD_API unsigned int	CDPL::ForceField::getUFFType (const Chem::Atom &atom)
CDPL_FORCEFIELD_API void	CDPL::ForceField::setUFFType (Chem::Atom &atom, unsigned int type)
CDPL_FORCEFIELD_API void	CDPL::ForceField::clearUFFType (Chem::Atom &atom)
CDPL_FORCEFIELD_API bool	CDPL::ForceField::hasUFFType (const Chem::Atom &atom)
CDPL_FORCEFIELD_API unsigned int	CDPL::ForceField::perceiveUFFType (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)

Detailed Description

Declaration of functions that operate on Chem::Atom instances.