bond/react: error->all vs. error->one (60a808d2) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -1286,7 +1286,7 @@ void FixBondReact::make_a_guess()

		for (int i = 0; i < nxspecial[atom->map(glove[pion][1])][0]; i++) {
		if (atom->map(xspecial[atom->map(glove[pion][1])][i]) < 0) {
		error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away1"); // parallel issues.
		error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); // parallel issues.
		}
		if (i_limit_tags[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] != 0) {
		status = GUESSFAIL;
		@@ -1397,7 +1397,7 @@ void FixBondReact::check_a_neighbor()

		//another check for ghost atoms. perhaps remove the one in make_a_guess
		if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
		error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away2");
		error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
		}

		for (int j = 0; j < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; j++) {
		@@ -1449,7 +1449,7 @@ void FixBondReact::check_a_neighbor()

		//another check for ghost atoms. perhaps remove the one in make_a_guess
		if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
		error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away3");
		error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
		}

		for (int ii = 0; ii < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; ii++) {
		@@ -1560,7 +1560,7 @@ void FixBondReact::inner_crosscheck_loop()

		//another check for ghost atoms. perhaps remove the one in make_a_guess
		if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
		error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away4");
		error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
		}

		if (guess_branch[avail_guesses-1] == 0) avail_guesses--;

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