RDFParameter.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
 
#ifndef BALL_STRUCTURE_RDFPARAMETER_H
#define BALL_STRUCTURE_RDFPARAMETER_H
 
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
 
#ifndef BALL_STRUCTURE_RADIALDISTRIBUTIONFUNCTION_H
# include <BALL/STRUCTURE/radialDistributionFunction.h>
#endif
 
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
 
#ifndef BALL_MOLMEC_PARAMETERS_FORCEFIELDPARAMETERS_H
# include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
#endif
 
namespace BALL 
{
  
  class BALL_EXPORT RDFParameter
    : public ParameterSection
  {
    public:
 
    BALL_CREATE(RDFParameter)
 
    

    RDFParameter() 
      ;

    RDFParameter(const RDFParameter& rdf_parameter) 
      ;

    virtual ~RDFParameter() 
      ;



    const RDFParameter& operator = (const RDFParameter& rdf_parameter)
      ;

    virtual void clear() 
      ;



    Position getIndex(Atom::Type type_i, Atom::Type type_j) const 
      ;

    const RadialDistributionFunction& getRDF(Atom::Type type_i,
        Atom::Type type_j) const 
      ;

    const RadialDistributionFunction& getRDF(Position index) const 
      ;


    virtual bool extractSection(ForceFieldParameters& parameters,
        const String& section_name) 
      ;


    bool hasRDF(Atom::Type solvent_atom_type, Atom::Type solute_atom_type) 
      const ;

    bool hasParameters(Atom::Type solvent_atom_type,
        Atom::Type solute_atom_type) const 
      ;

 
    protected:
 
    /*_ The vector containing all the read RDF representations */
    std::vector<RadialDistributionFunction> rdf_list_;
 
    /*_ This maps Atom:Types to Indices of rdf_list_ */
    HashMap< Atom::Type, HashMap<Atom::Type, Position> > rdf_indices_;
 
 
  };
   
} // namespace BALL
#endif // BALL__RDFPARAMETER_H