update bond/react for reset_mol_ids->create_computes (9d486d73) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+8 −7

Original line number	Diff line number	Diff line
		@@ -171,6 +171,7 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :
		if (strcmp(arg[iarg+1],"yes") == 0) { // default
		delete reset_mol_ids;
		reset_mol_ids = new ResetMolIDs(lmp);
		reset_mol_ids->create_computes(group->names[igroup]);
		iarg += 2;
		}
		if (strcmp(arg[iarg+1],"no") == 0) {
		@@ -246,9 +247,9 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :
		if (n > MAXLINE) error->all(FLERR,"Reaction name (react-ID) is too long (limit: 256 characters)");
		strncpy(rxn_name[rxn],arg[iarg++],n);

		int igroup = group->find(arg[iarg++]);
		if (igroup == -1) error->all(FLERR,"Could not find fix group ID");
		groupbits[rxn] = group->bitmask[igroup];
		int groupid = group->find(arg[iarg++]);
		if (groupid == -1) error->all(FLERR,"Could not find fix group ID");
		groupbits[rxn] = group->bitmask[groupid];

		if (strncmp(arg[iarg],"v_",2) == 0) {
		n = strlen(&arg[iarg][2]) + 1;
		@@ -640,9 +641,9 @@ void FixBondReact::post_constructor()
		group->assign(cmd);

		if (stabilization_flag == 1) {
		int igroup = group->find(exclude_group);
		int groupid = group->find(exclude_group);
		// create exclude_group if not already existing, or use as parent group if static
		if (igroup == -1 \|\| group->dynamic[igroup] == 0) {
		if (groupid == -1 \|\| group->dynamic[groupid] == 0) {
		// create stabilization per-atom property
		cmd = std::string("bond_react_stabilization_internal");
		id_fix3 = new char[cmd.size()+1];
		@@ -672,7 +673,7 @@ void FixBondReact::post_constructor()
		strcat(exclude_group,"_REACT");

		group->find_or_create(exclude_group);
		if (igroup == -1)
		if (groupid == -1)
		cmd = fmt::format("{} dynamic all property statted_tags",exclude_group);
		else
		cmd = fmt::format("{} dynamic {} property statted_tags",exclude_group,exclude_PARENT_group);
		@@ -3060,7 +3061,7 @@ void FixBondReact::update_everything()
		// done deleting atoms

		// reset mol ids
		if (reset_mol_ids_flag) reset_mol_ids->reset(group->names[igroup]);
		if (reset_mol_ids_flag) reset_mol_ids->reset();

		// something to think about: this could done much more concisely if
		// all atom-level info (bond,angles, etc...) were kinda inherited from a common data struct --JG

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