LjPmeMgr.h

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/* modified from NAMD */

#ifndef LJ_PME_MGR_H
#define LJ_PME_MGR_H

#ifdef NAMD_FFTW
//#define MANUAL_DEBUG_FFTW3 1
#ifdef NAMD_FFTW_3
#include <fftw3.h>
#else
// fftw2 doesn't have these defined
#define fftwf_malloc fftw_malloc
#define fftwf_free fftw_free
#ifdef NAMD_FFTW_NO_TYPE_PREFIX
#include <fftw.h>
#include <rfftw.h>
#else
#include <sfftw.h>
#include <srfftw.h>
#endif
#endif
#endif

#include "NamdTypes.h"
#include "LjPmeBase.h"
#include "LjPmeKSpace.h"
#include "LjPmeRealSpace.h"
#include "Lattice.h"
#include "InfoStream.h"
#include "SimParameters.h"
#include "common.h"
#include "Vector.h"
#include <string.h>
#include <stdio.h>
#include <math.h>

class LjPmeKSpace;
class LjPmeRealSpace;
class SimParameters;
struct LjPmeGrid;

class LjPmeMgr { 
public:
  LjPmeMgr() : myRealSpace(0), myKSpace(0), dataArr(0), qGrid(0),
          q_arr(0), f_arr(0), fz_arr(0) {
    setSelf = false;
    initialized = false;
    numAtoms = 0;
  }
  ~LjPmeMgr();
  void initialize(const SimParameters *simParams, const int nAtoms);
  
  void computeLongRange(const double *ljPmeCoord,
        const Lattice &lattice, const double &alphaLJ,
        double *force, double &energy, double virial[][3], bool doEnergy);
  
  void optimizeFFT();
  void setScaledCoordinates(const double *refPos, const Lattice &lattice);
  void gridCalculation(const double &alpha, const Lattice &lattice);
        double selfCompute(const double &alphaLJ);

 private:
  LjPmeRealSpace *myRealSpace;
  LjPmeKSpace *myKSpace;

  double *dataArr; 
  float **q_arr; 
  float *qGrid; 
  char *f_arr; 
  char *fz_arr; 
  #ifdef NAMD_FFTW
  #ifdef NAMD_FFTW_3
    fftwf_plan *forward_plan_x, *backward_plan_x;
    fftwf_plan *forward_plan_yz, *backward_plan_yz;
    fftwf_complex *work;
  #else
    fftw_plan forward_plan_x, backward_plan_x;
    rfftwnd_plan forward_plan_yz, backward_plan_yz;
    fftw_complex *work;
  #endif
  #else
    float *work;
  #endif

  LjPmeGrid myGrid;
  double recipEnergy; 
  double selfEnergy;  
  double recipVirial[6]; 
  int numAtoms;
  int fsize; 
  int qsize; 
  bool setSelf; // Check if we already have calculated the self term
  bool initialized;
};

#endif