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forceFieldParameters.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: general force field parameter class
#ifndef BALL_MOLMEC_FORCEFIELDPARAMETERS_H
#define BALL_MOLMEC_FORCEFIELDPARAMETERS_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif
namespace BALL
{
class AtomTypes;
class BALL_EXPORT ForceFieldParameters
: public Parameters
{
public:
BALL_CREATE(ForceFieldParameters)
friend class ForceField;
ForceFieldParameters();
ForceFieldParameters(const String& filename);
ForceFieldParameters(const ForceFieldParameters& force_field_parameter);
virtual ~ForceFieldParameters()
;
virtual void clear()
;
const ForceFieldParameters& operator = (const ForceFieldParameters& param);
AtomTypes& getAtomTypes();
virtual bool init();
virtual bool isValid() const;
bool operator == (const ForceFieldParameters& param) const;
protected:
/*_@name Protected Members
*/
//_@{
/*_ the atom types section
*/
AtomTypes atom_types_;
//_@}
};
} // namespace BALL
#endif // BALL_MOLMEC_FORCEFIELDPARAMETERS_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomTypes.h
BALL::AtomTypes
Definition atomTypes.h:30
BALL::ForceFieldParameters::ForceFieldParameters
ForceFieldParameters()
BALL::ForceFieldParameters::ForceField
friend class ForceField
Definition forceFieldParameters.h:36
BALL::ForceFieldParameters::clear
virtual void clear()
BALL::ForceFieldParameters::atom_types_
AtomTypes atom_types_
Definition forceFieldParameters.h:113
BALL::ForceFieldParameters::init
virtual bool init()
BALL::ForceFieldParameters::isValid
virtual bool isValid() const
BALL::ForceFieldParameters::getAtomTypes
AtomTypes & getAtomTypes()
BALL::Parameters::Parameters
Parameters()
BALL::String
Definition string.h:57
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
BALL
Definition constants.h:13
parameters.h