apply test for overlap with rigid bodies to set and velocity command (968de854) · Commits · 郑智淋 / lammps

src/set.cpp

+22 −0

Original line number	Diff line number	Diff line
		@@ -585,6 +585,28 @@ void Set::set(int keyword)
		}
		}

		// check if properties of atoms in rigid bodies are updated
		// that are cached as per-body data.
		switch (keyword) {
		case X:
		case Y:
		case Z:
		case MOLECULE:
		case MASS:
		case ANGMOM:
		case SHAPE:
		case DIAMETER:
		case DENSITY:
		case QUAT:
		case IMAGE:
		if (modify->check_rigid_list_overlap(select))
		error->warning(FLERR,"Changing a property of atoms in rigid bodies "
		"that has no effect unless rigid bodies are rebuild");
		break;
		default: // assume no conflict for all other properties
		break;
		}

		// loop over selected atoms

		AtomVecEllipsoid *avec_ellipsoid =

+6 −0

Original line number	Diff line number	Diff line
		@@ -68,6 +68,12 @@ void Velocity::command(int narg, char **arg)
		if (igroup == -1) error->all(FLERR,"Could not find velocity group ID");
		groupbit = group->bitmask[igroup];

		// check if velocities of atoms in rigid bodies are updated

		if (modify->check_rigid_group_overlap(groupbit))
		error->warning(FLERR,"Changing velocities of atoms in rigid bodies. "
		"This has no effect unless rigid bodies are rebuild");

		// identify style

		if (strcmp(arg[1],"create") == 0) style = CREATE;