Potential.h

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// Emacs: this is -*- C++ -*-
 
#ifndef ASAP_POTENTIAL_H
#define ASAP_POTENTIAL_H
 
#include "Exception.h"
#include <assert.h>
 
class Atoms;
class Vec;
class SuperCell;
 
typedef double symTensor[6];


class AsapPotential {
public:
  virtual ~AsapPotential() {}


  virtual void SetAtoms(Atoms *a) = 0;

  virtual double GetPotentialEnergy() = 0;

  virtual const Vec *GetCartesianForces() = 0;

  virtual const symTensor *GetStresses(const Vec *momenta = 0) = 0;


  virtual void GetStress(double stress[6], const Vec *momenta = 0) = 0;

  virtual const double *GetPotentialEnergies() = 0;
 
  virtual void CheckNeighborLists() = 0;

  virtual double CalculateLatticeEnergy(const Vec a[3]) {
    throw Exception("The QC method is not implemented for this potential");
    return 0.0;
  }


  virtual void CalculateDerivatives(const Vec a[3], double dEdaDota[6]) {
    throw Exception("The QC method is not implemented for this potential");
  }

  virtual double GetData() const {
    throw Exception("GetData() not implemented.");
    return 0.0;
  }

  virtual double GetCutoffRadius() const = 0;


  virtual double GetLatticeConstant() const = 0;

  virtual void UpdateSuperCell(const SuperCell *newSuperCell) = 0;

  virtual int GetNumberOfAtoms() const = 0;
};
 
#endif // POTENTIAL_H