PCMCavFreeEnergyProcessor.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: PCMCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:01:59 amoll Exp $
//

#ifndef BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H
#define BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
# include <BALL/ENERGY/energyProcessor.h>
#endif

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

namespace BALL
{
  class BALL_EXPORT PCMCavFreeEnergyProcessor
    : public EnergyProcessor
  {
    
    public:

    struct BALL_EXPORT Option
    {
      static const char* VERBOSITY;

      static const char* SOLVENT_NUMBER_DENSITY;

      static const char* ABSOLUTE_TEMPERATURE;

      static const char* PROBE_RADIUS;
    };

    struct BALL_EXPORT Default
    {
      static const int VERBOSITY;

      static const float SOLVENT_NUMBER_DENSITY;

      static const float ABSOLUTE_TEMPERATURE;

      static const float PROBE_RADIUS;
    };


    PCMCavFreeEnergyProcessor();

    PCMCavFreeEnergyProcessor(const PCMCavFreeEnergyProcessor& proc);

    virtual ~PCMCavFreeEnergyProcessor();



    const PCMCavFreeEnergyProcessor& operator = (const PCMCavFreeEnergyProcessor& proc);

    virtual void clear();



    bool operator == (const PCMCavFreeEnergyProcessor& proc) const;



    virtual bool finish();



    Options options;


  };
   
}

#endif // BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H

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