diff --git a/src/atom.cpp b/src/atom.cpp index 7d343a0807798418edec5725ff50b6168a6658d4..3fa470efd5167450111f932618debfa596753321 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1031,8 +1031,8 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2)) error->one(FLERR,"Invalid atom ID in Bonds section of data file"); if (itype <= 0 || itype > nbondtypes) error->one(FLERR,"Invalid bond type in Bonds section of data file"); @@ -1085,9 +1085,10 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max || - atom3 <= 0 || atom3 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || + (atom3 <= 0) || (atom3 > map_tag_max) || + (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) error->one(FLERR,"Invalid atom ID in Angles section of data file"); if (itype <= 0 || itype > nangletypes) error->one(FLERR,"Invalid angle type in Angles section of data file"); @@ -1156,10 +1157,12 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max || - atom3 <= 0 || atom3 > map_tag_max || - atom4 <= 0 || atom4 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || + (atom3 <= 0) || (atom3 > map_tag_max) || + (atom4 <= 0) || (atom4 > map_tag_max) || + (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || + (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR,"Invalid atom ID in Dihedrals section of data file"); if (itype <= 0 || itype > ndihedraltypes) error->one(FLERR, @@ -1243,10 +1246,12 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset, } itype += type_offset; - if (atom1 <= 0 || atom1 > map_tag_max || - atom2 <= 0 || atom2 > map_tag_max || - atom3 <= 0 || atom3 > map_tag_max || - atom4 <= 0 || atom4 > map_tag_max) + if ((atom1 <= 0) || (atom1 > map_tag_max) || + (atom2 <= 0) || (atom2 > map_tag_max) || + (atom3 <= 0) || (atom3 > map_tag_max) || + (atom4 <= 0) || (atom4 > map_tag_max) || + (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || + (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR,"Invalid atom ID in Impropers section of data file"); if (itype <= 0 || itype > nimpropertypes) error->one(FLERR, diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 2e59b11aea4f7b4e41e0dc098cf167709aa4fc97..4752002ac9319d4096fbeb5f1a3f1c4ae5d6ef83 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -75,6 +75,8 @@ void CreateBonds::command(int narg, char **arg) btype = force->inumeric(FLERR,arg[1]); batom1 = force->tnumeric(FLERR,arg[2]); batom2 = force->tnumeric(FLERR,arg[3]); + if (batom1 == batom2) + error->all(FLERR,"Illegal create_bonds command"); iarg = 4; } else if (strcmp(arg[0],"single/angle") == 0) { style = SANGLE; @@ -83,6 +85,8 @@ void CreateBonds::command(int narg, char **arg) aatom1 = force->tnumeric(FLERR,arg[2]); aatom2 = force->tnumeric(FLERR,arg[3]); aatom3 = force->tnumeric(FLERR,arg[4]); + if ((aatom1 == aatom2) || (aatom1 == aatom3) || (aatom2 == aatom3)) + error->all(FLERR,"Illegal create_bonds command"); iarg = 5; } else if (strcmp(arg[0],"single/dihedral") == 0) { style = SDIHEDRAL; @@ -92,6 +96,9 @@ void CreateBonds::command(int narg, char **arg) datom2 = force->tnumeric(FLERR,arg[3]); datom3 = force->tnumeric(FLERR,arg[4]); datom4 = force->tnumeric(FLERR,arg[5]); + if ((datom1 == datom2) || (datom1 == datom3) || (datom1 == datom4) || + (datom2 == datom3) || (datom2 == datom4) || (datom3 == datom4)) + error->all(FLERR,"Illegal create_bonds command"); iarg = 6; } else error->all(FLERR,"Illegal create_bonds command");