bond/react: clarify bond-type-checking error (df497e48) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -2079,7 +2079,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
		for (int i = 0; i < twomol->natoms; i++) {
		if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0) {
		char str[128];
		snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
		snprintf(str,128,"Bond/react: Atom type affected by reaction %s too close to template edge",rxn_name[myrxn]);
		error->all(FLERR,str);
		}
		}
		@@ -2098,7 +2098,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
		if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) {
		if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) {
		char str[128];
		snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
		snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
		error->all(FLERR,str);
		}
		}
		@@ -2110,7 +2110,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
		if (onemol_batom == equivalences[i][1][myrxn]) {
		if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) {
		char str[128];
		snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
		snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
		error->all(FLERR,str);
		}
		}

+3 −1

Original line number	Diff line number	Diff line
		@@ -242,8 +242,10 @@ E: Bond/react: Invalid template atom ID in map file
		Atom IDs in molecule templates range from 1 to the number of atoms in the template.

		E or W: Bond/react: Atom affected by reaction %s too close to template edge
		Bond/react: Atom type affected by reaction %s too close to template edge
		Bond/react: Bond type affected by reaction %s too close to template edge

		This means an atom which changes type or connectivity during the
		This means an atom (or bond) that changes type or connectivity during the
		reaction is too close to an 'edge' atom defined in the map file. This
		could cause incorrect assignment of bonds, angle, etc. Generally, this
		means you must include more atoms in your templates, such that there