have compute property/atom output shape parameters as diameters not radii... (443cc444) · Commits · 郑智淋 / lammps

src/compute_property_atom.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -1274,7 +1274,7 @@ void ComputePropertyAtom::pack_shapex(int n)

		for (int i = 0; i < nlocal; i++) {
		if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
		buf[n] = bonus[ellipsoid[i]].shape[0];
		buf[n] = 2.0*bonus[ellipsoid[i]].shape[0];
		else buf[n] = 0.0;
		n += nvalues;
		}
		@@ -1291,7 +1291,7 @@ void ComputePropertyAtom::pack_shapey(int n)

		for (int i = 0; i < nlocal; i++) {
		if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
		buf[n] = bonus[ellipsoid[i]].shape[1];
		buf[n] = 2.0*bonus[ellipsoid[i]].shape[1];
		else buf[n] = 0.0;
		n += nvalues;
		}
		@@ -1308,7 +1308,7 @@ void ComputePropertyAtom::pack_shapez(int n)

		for (int i = 0; i < nlocal; i++) {
		if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
		buf[n] = bonus[ellipsoid[i]].shape[2];
		buf[n] = 2.0*bonus[ellipsoid[i]].shape[2];
		else buf[n] = 0.0;
		n += nvalues;
		}