ComputeOneFourNbTholes.h

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#ifndef COMPUTEONEFOURNBTHOLES_H
#define COMPUTEONEFOURNBTHOLES_H

#include "ComputeHomeTuples.h"
#include "ComputeSelfTuples.h"
#include "ReductionMgr.h"

class Molecule;
using OneFourNbTholeValue = OneFourNbThole;

class OneFourNbTholeElem {
public:
  // ComputeHomeTuples interface
  enum { size = 4 };
  AtomID atomID[size];
  int    localIndex[size];
  TuplePatchElem *p[size];
  Real scale; // unused, just for compilation with the solute rescaling code in ComputeHomeTuples.h
  static void computeForce(OneFourNbTholeElem*, int, BigReal*, BigReal *);

  static void getMoleculePointers(Molecule*, int*, int32***, OneFourNbThole**);
  static void getParameterPointers(Parameters*, const OneFourNbTholeValue**);
  static void getTupleInfo(AtomSignature* sig, int *count, TupleSignature** t) {
      NAMD_die("Can't use OneFourNbThole with memory optimized version of NAMD.");
  }

  // pressure profile parameters
  static int pressureProfileSlabs;
  static int pressureProfileAtomTypes;
  static BigReal pressureProfileThickness;
  static BigReal pressureProfileMin;

  // Internal data
  const OneFourNbTholeValue *value;

  int hash() const;

  enum { OneFourNbTholeEnergyIndex, OneFourNbTholeEnergyIndex_f, OneFourNbTholeEnergyIndex_ti_1,
         OneFourNbTholeEnergyIndex_ti_2, TENSOR(virialIndex), reductionDataSize };
  enum { reductionChecksumLabel = REDUCTION_ONEFOURNBTHOLE_CHECKSUM };
  static void submitReductionData(BigReal*,SubmitReduction*);

  OneFourNbTholeElem();
  OneFourNbTholeElem(AtomID atom0, const TupleSignature *sig, const OneFourNbTholeValue *v);
  OneFourNbTholeElem(const OneFourNbThole *a, const OneFourNbTholeValue *v);
  OneFourNbTholeElem(AtomID atom0, AtomID atom1, AtomID atom2, AtomID atom3);
  ~OneFourNbTholeElem() {};

  int operator==(const OneFourNbTholeElem &a) const;
  int operator<(const OneFourNbTholeElem &a) const;
};

class ComputeOneFourNbThole:
  public ComputeHomeTuples<OneFourNbTholeElem, OneFourNbThole,OneFourNbTholeValue> {
public:
  ComputeOneFourNbThole(ComputeID c, PatchIDList &p): ComputeHomeTuples<OneFourNbTholeElem,OneFourNbThole,OneFourNbTholeValue>(c,p) {}
};

class ComputeSelfOneFourNbThole:
  public ComputeSelfTuples<OneFourNbTholeElem, OneFourNbThole,OneFourNbTholeValue> {
public:
  ComputeSelfOneFourNbThole(ComputeID c, PatchID p): ComputeSelfTuples<OneFourNbTholeElem,OneFourNbThole,OneFourNbTholeValue>(c,p) {}
};

#endif // COMPUTEONEFOURNBTHOLES_H