USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved. (0cd3f0cd) · Commits · 郑智淋 / lammps

src/USER-DPD/npair_half_bin_newton_ssa.cpp

+10 −11

Original line number	Diff line number	Diff line
		@@ -250,11 +250,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
		xtmp = x[i][0];
		ytmp = x[i][1];
		ztmp = x[i][2];
		if (moltemplate) {
		imol = molindex[i];
		iatom = molatom[i];
		tagprev = tag[i] - iatom - 1;
		}

		ibin = coord2bin(x[i],xbin,ybin,zbin);

		@@ -281,12 +276,16 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
		if (rsq <= cutneighsq[itype][jtype]) {
		if (molecular) {
		if (!moltemplate)
		which = find_special(special[i],nspecial[i],tag[j]);
		else if (imol >= 0)
		which = find_special(onemols[imol]->special[iatom],
		onemols[imol]->nspecial[iatom],
		tag[j]-tagprev);
		else which = 0;
		which = find_special(special[j],nspecial[j],tag[i]);
		else {
		int jmol = molindex[j];
		if (jmol >= 0) {
		int jatom = molatom[j];
		which = find_special(onemols[jmol]->special[jatom],
		onemols[jmol]->nspecial[jatom],
		tag[i] - (tag[j] - jatom - 1));
		} else which = 0;
		}
		if (which == 0) neighptr[n++] = j;
		else if (domain->minimum_image_check(delx,dely,delz))
		neighptr[n++] = j;