LjPmeRealSpace.h

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#ifndef LJ_PME_REAL_SPACE_H__
#define LJ_PME_REAL_SPACE_H__

#include "LjPmeBase.h"
#include "Lattice.h"

class LjPmeRealSpace {
  
public:
  LjPmeRealSpace(LjPmeGrid grid, int natoms);
  ~LjPmeRealSpace();
  //<* Spread the C6 term on the grid */
  void fill_charges(float **q_arr, char *f_arr, char *fz_arr, double *p);

  //<* Compute and scale the forces on the grid */ 
  void compute_scaledForces(const float * const *q_arr, double *pos,
        double *force, const Lattice &lattice);

private:
  //<* template function to compute and scale the forces on the grid */ 
  template <int order>
  void compute_scaledForces_order(const float * const *q_arr, double *pos,
        double *force, const Lattice &lattice);

  //<* template function to spread the C6 term on the grid */
  template <int order>
  void fill_charges_order(float **q_arr, char *f_arr, char *fz_arr, double *p);

  //<* template function to setup the bspline */
  template <int order>
  void fill_b_spline(double *p);

  const LjPmeGrid myGrid;
  const int N;
  double *M, *dM;
};


#endif