bond/react:group->assign convenient version (e7f147a2) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+11 −27

Original line number	Diff line number	Diff line
		@@ -576,17 +576,13 @@ FixBondReact::~FixBondReact()
		delete [] set;

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

		@@ -624,15 +620,8 @@ void FixBondReact::post_constructor()
		// create master_group if not already existing
		// NOTE: limit_tags and react_tags automaticaly intitialized to zero (unless read from restart)
		group->find_or_create(master_group);
		char **newarg;
		newarg = new char*[5];
		newarg[0] = master_group;
		newarg[1] = (char *) "dynamic";
		newarg[2] = (char *) "all";
		newarg[3] = (char *) "property";
		newarg[4] = (char *) "limit_tags";
		group->assign(5,newarg);
		delete [] newarg;
		cmd = fmt::format("{} dynamic all property limit_tags",master_group);
		group->assign(cmd);

		if (stabilization_flag == 1) {
		int igroup = group->find(exclude_group);
		@@ -667,16 +656,11 @@ void FixBondReact::post_constructor()
		strcat(exclude_group,"_REACT");

		group->find_or_create(exclude_group);
		char **newarg;
		newarg = new char*[5];
		newarg[0] = exclude_group;
		newarg[1] = (char *) "dynamic";
		if (igroup == -1) newarg[2] = (char *) "all";
		else newarg[2] = (char *) exclude_PARENT_group;
		newarg[3] = (char *) "property";
		newarg[4] = (char *) "statted_tags";
		group->assign(5,newarg);
		delete [] newarg;
		if (igroup == -1)
		cmd = fmt::format("{} dynamic all property statted_tags",exclude_group);
		else
		cmd = fmt::format("{} dynamic {} property statted_tags",exclude_group,exclude_PARENT_group);
		group->assign(cmd);
		delete [] exclude_PARENT_group;

		// on to statted_tags (system-wide thermostat)

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