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claverieParameter.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: claverieParameter.h,v 1.15 2005/12/23 17:01:59 amoll Exp $
//
#ifndef BALL_SOLVATION_CLAVERIEPARAMETER_H
#define BALL_SOLVATION_CLAVERIEPARAMETER_H
#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
# include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
#endif
namespace BALL
{
class BALL_EXPORT ClaverieParameter
: public ParameterSection
{
public:
BALL_CREATE(ClaverieParameter)
ClaverieParameter();
ClaverieParameter(const Parameters& parameters)
;
ClaverieParameter(const ClaverieParameter& param);
virtual ~ClaverieParameter();
const ClaverieParameter& operator = (const ClaverieParameter& param);
virtual void clear();
bool hasParameters(Atom::Type solvent_type, Atom::Type solute_type) const;
std::pair<float, float> getParameters(Atom::Type solvent_type,
Atom::Type solute_type) const;
std::pair<float, float> getParameters(Atom::Type type) const;
const ::std::vector< ::std::pair<float, float> >& getParameters() const;
const HashMap<Atom::Type, Index>& getIndices() const;
bool operator == (const ClaverieParameter& param) const;
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name);
protected:
/*_ This vector contains the paramaters that were read from the
parameter file
*/
std::vector< std::pair<float, float> > parameters_;
/*_ Here the atom types are mapped to the indices of the vector
*/
HashMap<Atom::Type, Index> indices_;
};
} // namespace BALL
#endif // BALL_SOLVATION_CLAVERIEPARAMETER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::ClaverieParameter::indices_
HashMap< Atom::Type, Index > indices_
Definition claverieParameter.h:125
BALL::ClaverieParameter::ClaverieParameter
ClaverieParameter()
BALL::ClaverieParameter::getIndices
const HashMap< Atom::Type, Index > & getIndices() const
BALL::ClaverieParameter::hasParameters
bool hasParameters(Atom::Type solvent_type, Atom::Type solute_type) const
BALL::ClaverieParameter::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::ClaverieParameter::getParameters
std::pair< float, float > getParameters(Atom::Type solvent_type, Atom::Type solute_type) const
BALL::ClaverieParameter::parameters_
std::vector< std::pair< float, float > > parameters_
Definition claverieParameter.h:121
BALL::ClaverieParameter::clear
virtual void clear()
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
BALL::ParameterSection::ParameterSection
ParameterSection()
BALL::Parameters
Definition parameters.h:25
BALL::String
Definition string.h:57
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceFieldParameters.h
BALL
Definition constants.h:13
BALL::Index
BALL_INDEX_TYPE Index
Definition COMMON/global.h:105
std
STL namespace.
parameterSection.h
parameters.h