ComputeNonbondedSelf.h

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#ifndef COMPUTENONBONDEDSELF_H
#define COMPUTENONBONDEDSELF_H

#include "ComputePatch.h"
#include "ComputeNonbondedUtil.h"
#include "AVXTileLists.h"

class ComputeNonbondedSelf : public ComputePatch, private ComputeNonbondedUtil {

public:
  nonbonded params;
  GBISParamStruct gbisParams;
  ComputeNonbondedSelf(ComputeID c, PatchID pid,
        ComputeNonbondedWorkArrays* _workArrays,
        int minPartition = 0, int maxPartition = 1, int numPartitions = 1);
  virtual ~ComputeNonbondedSelf();
  BigReal reductionData[reductionDataSize];

#ifdef NAMD_AVXTILES
  void atomUpdate();
#endif

protected :
  virtual void initialize();
  virtual int noWork();
  virtual void doForce(CompAtom* p, CompAtomExt* pExt, Results* r);
  #ifdef NAMD_AVXTILES
  void doForceTiles(CompAtom* p, CompAtomExt* pExt, Results* r);
  #endif
  Box<Patch,CompAtom> *avgPositionBox;
  // BEGIN LA
  Box<Patch,CompAtom> *velocityBox;
  // END LA

  Real *intRad;
  Box<Patch,Real> *intRadBox;
  Box<Patch,GBReal> *psiSumBox;
  Box<Patch,Real> *bornRadBox;
  Box<Patch,GBReal> *dEdaSumBox;
  Box<Patch,Real> *dHdrPrefixBox;
  static const int numGBISPairlists = 4;
  Pairlists gbisStepPairlists[numGBISPairlists];

  SubmitReduction *reduction;
  SubmitReduction *pressureProfileReduction;
  BigReal *pressureProfileData;

  ComputeNonbondedWorkArrays* const workArrays;

  Pairlists pairlists;
  int pairlistsValid;
  BigReal pairlistTolerance;


  int minPart, maxPart, numParts;

  #ifdef NAMD_AVXTILES
  AVXTileLists tileLists;
  #endif
};

#endif