OptPmeRealSpace.h

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00001 
00007 #ifndef OPT_PME_REAL_SPACE_H__
00008 #define OPT_PME_REAL_SPACE_H__
00009 
00010 #include "PmeBase.h"
00011 #include "Vector.h"
00012 
00013 class OptPmeRealSpace {
00014   
00015 public:
00016   OptPmeRealSpace(PmeGrid grid, int natoms);
00017   ~OptPmeRealSpace();
00018   
00019   void fill_charges(double **q_arr, PmeParticle p[], int zstart, int zlen); 
00020   void compute_forces(const double * const *q_arr, const PmeParticle p[], Vector f[], int zstart, int zlen, int start=0, int end=0);
00021 
00022   const int N;
00023   const PmeGrid myGrid;
00024   double *M, *dM;
00025 };
00026 
00027 
00028 #endif
00029 

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