Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
ForceField/AtomFunctions.hpp File Reference

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

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

Go to the source code of this file.

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.