Loading src/molecule.cpp +18 −13 Original line number Diff line number Diff line Loading @@ -771,8 +771,8 @@ void Molecule::bonds(int flag, char *line) error->all(FLERR,"Invalid Bonds section in molecule file"); itype += boffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) error->one(FLERR,"Invalid atom ID in Bonds section of molecule file"); if (itype <= 0) error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); Loading Loading @@ -829,9 +829,10 @@ void Molecule::angles(int flag, char *line) error->all(FLERR,"Invalid Angles section in molecule file"); itype += aoffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || atom3 <= 0 || atom3 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) error->one(FLERR,"Invalid atom ID in Angles section of molecule file"); if (itype <= 0) error->one(FLERR,"Invalid angle type in Angles section of molecule file"); Loading Loading @@ -902,10 +903,12 @@ void Molecule::dihedrals(int flag, char *line) error->all(FLERR,"Invalid Dihedrals section in molecule file"); itype += doffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || atom3 <= 0 || atom3 > natoms || atom4 <= 0 || atom4 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in dihedrals section of molecule file"); if (itype <= 0) Loading Loading @@ -989,10 +992,12 @@ void Molecule::impropers(int flag, char *line) error->all(FLERR,"Invalid Impropers section in molecule file"); itype += ioffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || atom3 <= 0 || atom3 > natoms || atom4 <= 0 || atom4 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in impropers section of molecule file"); if (itype <= 0) Loading Loading
src/molecule.cpp +18 −13 Original line number Diff line number Diff line Loading @@ -771,8 +771,8 @@ void Molecule::bonds(int flag, char *line) error->all(FLERR,"Invalid Bonds section in molecule file"); itype += boffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) error->one(FLERR,"Invalid atom ID in Bonds section of molecule file"); if (itype <= 0) error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); Loading Loading @@ -829,9 +829,10 @@ void Molecule::angles(int flag, char *line) error->all(FLERR,"Invalid Angles section in molecule file"); itype += aoffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || atom3 <= 0 || atom3 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) error->one(FLERR,"Invalid atom ID in Angles section of molecule file"); if (itype <= 0) error->one(FLERR,"Invalid angle type in Angles section of molecule file"); Loading Loading @@ -902,10 +903,12 @@ void Molecule::dihedrals(int flag, char *line) error->all(FLERR,"Invalid Dihedrals section in molecule file"); itype += doffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || atom3 <= 0 || atom3 > natoms || atom4 <= 0 || atom4 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in dihedrals section of molecule file"); if (itype <= 0) Loading Loading @@ -989,10 +992,12 @@ void Molecule::impropers(int flag, char *line) error->all(FLERR,"Invalid Impropers section in molecule file"); itype += ioffset; if (atom1 <= 0 || atom1 > natoms || atom2 <= 0 || atom2 > natoms || atom3 <= 0 || atom3 > natoms || atom4 <= 0 || atom4 > natoms) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in impropers section of molecule file"); if (itype <= 0) Loading
