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