solventParameter.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: solventParameter.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
//
 
#ifndef BALL_SOLVATION_SOLVENTPARAMETER_H
#define BALL_SOLVATION_SOLVENTPARAMETER_H
 
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
# include <BALL/SOLVATION/solventDescriptor.h>
#endif
 
#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 SolventParameter
    : public ParameterSection
  {
 
    public:
 
    BALL_CREATE(SolventParameter)
 
    

    SolventParameter();
 
    //SolventParameter(Parameters& parameters);

    SolventParameter(const SolventParameter& param);

    SolventParameter(const AtomTypes& atom_types);

    virtual ~SolventParameter();



    const SolventParameter& operator = (const SolventParameter& param);

    virtual void clear();



    const SolventDescriptor& getSolventDescriptor() const;

    SolventDescriptor& getSolventDescriptor();

    const String& getSolventName() const;
 

    const float& getSolventDensity() const;

    const std::vector<SolventAtomDescriptor>& getSolventDescription() const;



    bool operator == (const SolventParameter& param) const;


    virtual bool extractSection(Parameters& parameters, const String& section_name);
 
 
    protected:
 
    /*_ The name of the solvent description freom the INI file 
    */
    String name_;
 
    /*_ The density of the solvent description freom the INI file 
    */
    float number_density_;
 
    /*_ The atoms of the solvent description freom the INI file 
    */
    std::vector<SolventAtomDescriptor> solvent_atoms_;
 
    /*_ The solvent descriptor to be created 
    */
    SolventDescriptor solvent_descriptor_;
 
    /*_
    */
    AtomTypes atom_types_;
 
  }; 
} // namespace BALL
 
#endif // BALL_SOLVATION_SOLVENTPARAMETER_H