Renamed to multi2, initial stencil edits

src/nbin_standard.cpp

@@ -29,6 +29,33 @@ using namespace LAMMPS_NS;
 
 NBinStandard::NBinStandard(LAMMPS *lmp) : NBin(lmp) {}
 
+/* ----------------------------------------------------------------------
+   setup for bin_atoms()
+------------------------------------------------------------------------- */
+
+void NBinStandard::bin_atoms_setup(int nall)
+{
+  // binhead = per-bin vector, mbins in length
+  // add 1 bin for USER-INTEL package
+
+  if (mbins > maxbin) {
+    maxbin = mbins;
+    memory->destroy(binhead);
+    memory->create(binhead,maxbin,"neigh:binhead");
+  }
+
+  // bins and atom2bin = per-atom vectors
+  // for both local and ghost atoms
+
+  if (nall > maxatom) {
+    maxatom = nall;
+    memory->destroy(bins);
+    memory->create(bins,maxatom,"neigh:bins");
+    memory->destroy(atom2bin);
+    memory->create(atom2bin,maxatom,"neigh:atom2bin");
+  }
+}
+
 /* ----------------------------------------------------------------------
    setup neighbor binning geometry
    bin numbering in each dimension is global:
@@ -230,3 +257,61 @@ void NBinStandard::bin_atoms()
     }
   }
 }
+
+
+/* ----------------------------------------------------------------------
+   convert atom coords into local bin #
+   for orthogonal, only ghost atoms will have coord >= bboxhi or coord < bboxlo
+     take special care to insure ghosts are in correct bins even w/ roundoff
+     hi ghost atoms = nbin,nbin+1,etc
+     owned atoms = 0 to nbin-1
+     lo ghost atoms = -1,-2,etc
+     this is necessary so that both procs on either side of PBC
+       treat a pair of atoms straddling the PBC in a consistent way
+   for triclinic, doesn't matter since stencil & neigh list built differently
+------------------------------------------------------------------------- */
+
+int NBinStandard::coord2bin(double *x)
+{
+  int ix,iy,iz;
+
+  if (!std::isfinite(x[0]) || !std::isfinite(x[1]) || !std::isfinite(x[2]))
+    error->one(FLERR,"Non-numeric positions - simulation unstable");
+
+  if (x[0] >= bboxhi[0])
+    ix = static_cast<int> ((x[0]-bboxhi[0])*bininvx) + nbinx;
+  else if (x[0] >= bboxlo[0]) {
+    ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx);
+    ix = MIN(ix,nbinx-1);
+  } else
+    ix = static_cast<int> ((x[0]-bboxlo[0])*bininvx) - 1;
+
+  if (x[1] >= bboxhi[1])
+    iy = static_cast<int> ((x[1]-bboxhi[1])*bininvy) + nbiny;
+  else if (x[1] >= bboxlo[1]) {
+    iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy);
+    iy = MIN(iy,nbiny-1);
+  } else
+    iy = static_cast<int> ((x[1]-bboxlo[1])*bininvy) - 1;
+
+  if (x[2] >= bboxhi[2])
+    iz = static_cast<int> ((x[2]-bboxhi[2])*bininvz) + nbinz;
+  else if (x[2] >= bboxlo[2]) {
+    iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz);
+    iz = MIN(iz,nbinz-1);
+  } else
+    iz = static_cast<int> ((x[2]-bboxlo[2])*bininvz) - 1;
+
+  return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+double NBinStandard::memory_usage()
+{
+  double bytes = 0;
+  bytes += maxbin*sizeof(int);
+  bytes += 2*maxatom*sizeof(int);
+  return bytes;
+}