amber.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: Amber force field class
 
#ifndef BALL_MOLMEC_AMBER_AMBER_H
#define BALL_MOLMEC_AMBER_AMBER_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
 
#ifndef BALL_COMMON_EXCEPTION_H
# include <BALL/COMMON/exception.h>
#endif
 
namespace BALL 
{
  class BALL_EXPORT AmberFF 
    : 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* SCALING_VDW_1_4;

      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 SCALING_ELECTROSTATIC_1_4; 

      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(AmberFF)
 
    
    AmberFF();

    AmberFF(System& system);

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

    virtual ~AmberFF();



    const AmberFF& operator = (const AmberFF& force_field)
      ;

    virtual void clear()
      ;
    


    virtual bool specificSetup();



    double getStretchEnergy() const;

    double getBendEnergy() const;

    double getTorsionEnergy() const;

    double getNonbondedEnergy() const;

    double getESEnergy() const;

    double getVdWEnergy() const;

    bool hasInitializedParameters() const;

    Size getUpdateFrequency() const;

    virtual String getResults() const
      ;

 
    protected:
      
    String  filename_;
 
    bool    parameters_initialized_;
 
  };
} // namespace BALL
 
#endif // BALL_MOLMEC_AMBER_H