small changes to recent PR to standardize with other npair styles (f1901237) · Commits · 郑智淋 / lammps

src/npair_halffull_newtoff.cpp

+11 −3

Original line number	Diff line number	Diff line
		@@ -52,6 +52,7 @@ void NPairHalffullNewtoff::build(NeighList *list)
		int inum_full = list->listfull->inum;
		if (list->ghost) inum_full += list->listfull->gnum;

		int inum = 0;
		ipage->reset();

		// loop over atoms in full list
		@@ -72,7 +73,7 @@ void NPairHalffullNewtoff::build(NeighList *list)
		if (j > i) neighptr[n++] = joriginal;
		}

		ilist[ii] = i;
		ilist[inum++] = i;
		firstneigh[i] = neighptr;
		numneigh[i] = n;
		ipage->vgot(n);
		@@ -80,6 +81,13 @@ void NPairHalffullNewtoff::build(NeighList *list)
		error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
		}

		list->inum = list->listfull->inum;
		list->gnum = list->listfull->gnum;
		list->inum = inum;
		if (list->ghost) {
		int num = 0;
		for (i = 0; i < inum; i++)
		if (ilist[i] < nlocal) num++;
		else break;
		list->inum = num;
		list->gnum = inum - num;
		}
		}