Fixed pbc wrapping in case of spherical bins (c58bc6fc) · Commits · 郑智淋 / lammps

src/compute_chunk_atom.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -1804,18 +1804,18 @@ void ComputeChunkAtom::atom2binsphere()

		xremap = x[i][0];
		if (periodicity[0]) {
		if (xremap < boxlo[0]) xremap += prd[0];
		if (xremap >= boxhi[0]) xremap -= prd[0];
		while (xremap < boxlo[0]) {xremap += prd[0];}
		while (xremap >= boxhi[0]) {xremap -= prd[0];}
		}
		yremap = x[i][1];
		if (periodicity[1]) {
		if (yremap < boxlo[1]) yremap += prd[1];
		if (yremap >= boxhi[1]) yremap -= prd[1];
		while (yremap < boxlo[1]) {yremap += prd[1];}
		while (yremap >= boxhi[1]) {yremap -= prd[1];}
		}
		zremap = x[i][2];
		if (periodicity[2]) {
		if (zremap < boxlo[2]) zremap += prd[2];
		if (zremap >= boxhi[2]) zremap -= prd[2];
		while (zremap < boxlo[2]) {zremap += prd[2];}
		while (zremap >= boxhi[2]) {zremap -= prd[2];}
		}

		dx = xremap - sorigin[0];
		@@ -1829,19 +1829,19 @@ void ComputeChunkAtom::atom2binsphere()

		if (pbcflag) {
		if (periodicity[0]) {
		if (fabs(dx) > prd_half[0]) {
		while (fabs(dx) > prd_half[0]) {
		if (dx < 0.0) dx += prd[0];
		else dx -= prd[0];
		}
		}
		if (periodicity[1]) {
		if (fabs(dy) > prd_half[1]) {
		while (fabs(dy) > prd_half[1]) {
		if (dy < 0.0) dy += prd[1];
		else dy -= prd[1];
		}
		}
		if (periodicity[2]) {
		if (fabs(dz) > prd_half[2]) {
		while (fabs(dz) > prd_half[2]) {
		if (dz < 0.0) dz += prd[2];
		else dz -= prd[2];
		}