bond/react:unfix_deletes_internal_groups (5608f87c) · Commits · 郑智淋 / lammps

doc/src/fix_bond_react.txt

+4 −0

Original line number	Diff line number	Diff line
		@@ -385,6 +385,10 @@ No parameter of this fix can be used with the {start/stop} keywords of
		the "run"_run.html command. This fix is not invoked during "energy
		minimization"_minimize.html.

		When fix bond/react is 'unfixed,' all internally-created groups are
		deleted. Therefore, fix bond/react can only be unfixed after unfixing
		all other fixes that use any group created by fix bond/react.

		[Restrictions:]

		This fix is part of the USER-MISC package. It is only enabled if

+12 −2

Original line number	Diff line number	Diff line
		@@ -457,8 +457,6 @@ FixBondReact::~FixBondReact()
		memory->destroy(global_mega_glove);

		if (stabilization_flag == 1) {
		delete [] exclude_group;

		// check nfix in case all fixes have already been deleted
		if (id_fix1 && modify->nfix) modify->delete_fix(id_fix1);
		delete [] id_fix1;
		@@ -473,6 +471,18 @@ FixBondReact::~FixBondReact()
		delete [] statted_id;
		delete [] guess_branch;
		delete [] pioneer_count;

		char **newarg;
		newarg = new char*[2];
		newarg[0] = master_group;
		newarg[1] = (char *) "delete";
		group->assign(2,newarg);
		if (stabilization_flag == 1) {
		newarg[0] = exclude_group;
		group->assign(2,newarg);
		delete [] exclude_group;
		}
		delete [] newarg;
		}

		/* ---------------------------------------------------------------------- */