charmm.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: charmm.h,v 1.17 2005/12/23 17:01:50 amoll Exp $
//

// Molecular Mechanics: CHARMM force field class

#ifndef BALL_MOLMEC_CHARMM_CHARMM_H
#define BALL_MOLMEC_CHARMM_CHARMM_H

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

#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif

#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif


namespace BALL 
{
  class BALL_EXPORT CharmmFF 
    : public ForceField
  {
    public:


    struct BALL_EXPORT Option
    {
      static const char* FILENAME;

      static const char* NONBONDED_CUTOFF;

      static const char* VDW_CUTOFF;

      static const char* VDW_CUTON;

      static const char* ELECTROSTATIC_CUTOFF;

      static const char* ELECTROSTATIC_CUTON;

      static const char* SOLVATION_CUTOFF;

      static const char* SOLVATION_CUTON;

      static const char* SCALING_VDW_1_4;

      static const char* USE_EEF1;

      static const char* SCALING_ELECTROSTATIC_1_4;

      static const char* DISTANCE_DEPENDENT_DIELECTRIC; 

      static const char* ASSIGN_CHARGES;

      static const char* ASSIGN_TYPENAMES;

      static const char* ASSIGN_TYPES;

      static const char* OVERWRITE_CHARGES;

      static const char* OVERWRITE_TYPENAMES;
    };

    struct BALL_EXPORT Default
    {
      static const char* FILENAME;

      static const float NONBONDED_CUTOFF;

      static const float VDW_CUTOFF;

      static const float VDW_CUTON;

      static const float ELECTROSTATIC_CUTOFF;

      static const float ELECTROSTATIC_CUTON;

      static const float SOLVATION_CUTOFF;

      static const float SOLVATION_CUTON;

      static const float SCALING_ELECTROSTATIC_1_4; 

      static const bool USE_EEF1;

      static const float SCALING_VDW_1_4; 

      static const bool DISTANCE_DEPENDENT_DIELECTRIC; 

      static const bool ASSIGN_CHARGES;

      static const bool ASSIGN_TYPENAMES;

      static const bool ASSIGN_TYPES;

      static const bool OVERWRITE_CHARGES;

      static const bool OVERWRITE_TYPENAMES;
    };



    BALL_CREATE(CharmmFF)

    
    CharmmFF();

    CharmmFF(System& system);

    CharmmFF(System& system, const Options& options);
 
    CharmmFF(const CharmmFF& force_field);

    virtual ~CharmmFF();


      
    const CharmmFF& operator = (const CharmmFF& force_field)
      ;
      
    virtual void clear()
      ;



    virtual bool specificSetup()
      throw(Exception::TooManyErrors);



    double getStretchEnergy() const;

    double getBendEnergy() const;

    double getTorsionEnergy() const;

    double getImproperTorsionEnergy() const;

    double getProperTorsionEnergy() const;

    double getNonbondedEnergy() const;

    double getESEnergy() const;

    double getVdWEnergy() const;

    double getSolvationEnergy() const;

    bool hasInitializedParameters() const;
    
    virtual String getResults() const
      ;


    protected:
      
    String  filename_;

    bool    parameters_initialized_;

  };
} // namespace BALL

#endif // BALL_MOLMEC_CHARMM_CHARMM_H