PmeRealSpace.h

Go to the documentation of this file.

#ifndef PME_REAL_SPACE_H__
#define PME_REAL_SPACE_H__

#include "PmeBase.h"
#include "Vector.h"
#include "ResizeArray.h"

class PmeRealSpace {
  
public:
  PmeRealSpace(PmeGrid grid);
  ~PmeRealSpace();

  void set_num_atoms(int natoms);

  void fill_charges(float **q_arr, float **q_arr_list, int &q_arr_count,
                       int &stray_count, char *f_arr, char *fz_arr, PmeParticle p[]); 
  void compute_forces(const float * const *q_arr, const PmeParticle p[], 
                      Vector f[]);
                      
  void compute_forces_order4_partial(int first, int last, const float * const *q_arr, const PmeParticle p[], 
                      Vector f[]);                      
private:
  void fill_charges_order4(float **q_arr, float **q_arr_list, int &q_arr_count,
                       int &stray_count, char *f_arr, char *fz_arr, PmeParticle p[]); 
  template <int order>
  void fill_charges_order(float **q_arr, float **q_arr_list, int &q_arr_count,
                       int &stray_count, char *f_arr, char *fz_arr, PmeParticle p[]); 
  void compute_forces_order4(const float * const *q_arr, const PmeParticle p[], 
                      Vector f[]);
  template <int order>
  void compute_forces_order(const float * const *q_arr, const PmeParticle p[], 
                      Vector f[]);
  template <int order> void fill_b_spline(PmeParticle p[]);

  const PmeGrid myGrid;
  int N;
  float *M, *dM;
  ResizeArray<float> M_alloc, dM_alloc;
};


#endif