guess should reset_mol_IDs *after* updating bonds (295d75f2) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -2517,9 +2517,6 @@ update molecule IDs, charges, types, special lists and all topology

		void FixBondReact::update_everything()
		{
		if (reset_mol_ids_flag)
		input->one("reset_mol_ids " + std::string(group->names[igroup]) + " verbose no");

		int *type = atom->type;

		int nlocal = atom->nlocal;
		@@ -3054,6 +3051,10 @@ void FixBondReact::update_everything()
		atom->natoms -= ndel;
		// done deleting atoms

		// reset mol ids
		if (reset_mol_ids_flag)
		input->one("reset_mol_ids " + std::string(group->names[igroup]) + " verbose no");

		// 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