add map IDs check to dihedral constraint (244828d1) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -3184,6 +3184,9 @@ void FixBondReact::Constraints(char *line, int myrxn)
		tmp[7] = 182.0;
		sscanf(line,"%*s %lg %lg %lg %lg %lg %lg %lg %lg",&tmp[0],&tmp[1],
		&tmp[2],&tmp[3],&tmp[4],&tmp[5],&tmp[6],&tmp[7]);
		if (tmp[0] > onemol->natoms \|\| tmp[1] > onemol->natoms \|\|
		tmp[2] > onemol->natoms \|\| tmp[3] > onemol->natoms)
		error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
		constraints[nconstraints][2] = tmp[0];
		constraints[nconstraints][3] = tmp[1];
		constraints[nconstraints][4] = tmp[2];