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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_ATOMFUNCTIONS_HPP
30 #define CDPL_FORCEFIELD_ATOMFUNCTIONS_HPP
91 #endif // CDPL_FORCEFIELD_ATOMFUNCTIONS_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL_FORCEFIELD_API unsigned int getMMFF94NumericType(const Chem::Atom &atom)
CDPL_FORCEFIELD_API const std::string & getMMFF94SymbolicType(const Chem::Atom &atom)
CDPL_FORCEFIELD_API bool hasMMFF94SymbolicType(const Chem::Atom &atom)
CDPL_FORCEFIELD_API void clearMMFF94NumericType(Chem::Atom &atom)
CDPL_FORCEFIELD_API unsigned int getUFFType(const Chem::Atom &atom)
Atom.
Definition: Atom.hpp:52
CDPL_FORCEFIELD_API bool hasUFFType(const Chem::Atom &atom)
CDPL_FORCEFIELD_API void clearMMFF94Charge(Chem::Atom &atom)
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL_FORCEFIELD_API void clearUFFType(Chem::Atom &atom)
CDPL_FORCEFIELD_API void setMMFF94SymbolicType(Chem::Atom &atom, const std::string &type)
CDPL_FORCEFIELD_API void clearMMFF94SymbolicType(Chem::Atom &atom)
CDPL_FORCEFIELD_API bool hasMMFF94NumericType(const Chem::Atom &atom)
CDPL_FORCEFIELD_API unsigned int perceiveUFFType(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
The namespace of the Chemical Data Processing Library.
CDPL_FORCEFIELD_API void setMMFF94Charge(Chem::Atom &atom, double charge)
CDPL_FORCEFIELD_API void setUFFType(Chem::Atom &atom, unsigned int type)
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_FORCEFIELD_API bool hasMMFF94Charge(const Chem::Atom &atom)
CDPL_FORCEFIELD_API void setMMFF94NumericType(Chem::Atom &atom, unsigned int type)
CDPL_FORCEFIELD_API double getMMFF94Charge(const Chem::Atom &atom)