LjPmeCompute.h

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#ifndef LJPMECOMPUTE_H
#define LJPMECOMPUTE_H

#include "Node.h"
#include "Lattice.h"
#include "NamdTypes.h"
#include "LjPmeMgr.h"
#include <stdlib.h>
#include <stdio.h>
#include <errno.h>

class LjPmeMgr;

class LjPmeCompute {
public:
        LjPmeCompute() : 
                ljPmeCoord(NULL), ljParameter(NULL),
                ljParameter14(NULL), atomType(NULL),
                ljForceNonbond(NULL), ljForceSlow(NULL)
                {
                        initialized = false;
                        //atomChanged = true;
                        numAtoms = 0;
                }
        
        ~LjPmeCompute() { 
                ljPmeCoord = NULL; ljParameter = NULL;
                ljParameter14 = NULL; atomType = NULL;
                ljForceNonbond = NULL; ljForceSlow = NULL;      
                numAtoms = 0;
                initialized = false;
        }

        void initialize(const double *pmeCoord, const double *parameter,
                        const double *parameter14, const int *type,
                        double *forceNonbond, double *forceSlow,
                        const int &ljTableDim, const int &nAtoms);

        void computeLJpotential(const double &alphaLJ, 
                const double &cutoff, 
                const Lattice &lattice, 
                double virialNonbonded[][3], 
                double virialSlow[][3], 
                double &energyNonbond,
                double &energySlow,
                bool doEnergy,
                bool doSlow);

        template <bool doSlow, bool doEnergy>
        void computeNonbonded(const double &alphaLJ, 
                const double &cutoff, 
                const Lattice &lattice, 
                double virialNonbonded[][3], 
                double virialSlow[][3], 
                double &energyNonbond,
                double &energySlow);


private:
  LjPmeMgr ljPmeMgr; 
  const int *atomType;  
  const double *ljPmeCoord; 
  const double *ljParameter; 
  const double *ljParameter14; // Eps & sigma for 1-4 LJ paramters. Size = 2*tableDim*tableDim */
  double *ljForceSlow; 
  double *ljForceNonbond; 
  int numAtoms;  
  int tableDim;  
  //Bool atomChanged; /**< Flag to check if we need to recreate LjPmeMgr? */
  Bool initialized; 
};


#endif