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also include consistent type checks

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This commit is contained in:
jrgissing
2018-05-26 15:18:26 -06:00
parent 69a9f1bf94
commit 95e259fe71
1 changed files with 5 additions and 5 deletions
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10
src/molecule.cpp
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@ -684,7 +684,7 @@ void Molecule::types(char *line)
} }
for (int i = 0; i < natoms; i++) for (int i = 0; i < natoms; i++)
if (type[i] <= 0) if (type[i] <= 0 || type[i] > atom->ntypes)
error->all(FLERR,"Invalid atom type in molecule file"); error->all(FLERR,"Invalid atom type in molecule file");
for (int i = 0; i < natoms; i++) for (int i = 0; i < natoms; i++)
@ -774,7 +774,7 @@ void Molecule::bonds(int flag, char *line)
if ((atom1 <= 0) || (atom1 > natoms) || if ((atom1 <= 0) || (atom1 > natoms) ||
(atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
error->one(FLERR,"Invalid atom ID in Bonds section of molecule file"); error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
if (itype <= 0) if (itype <= 0 || itype > atom->nbondtypes)
error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); error->one(FLERR,"Invalid bond type in Bonds section of molecule file");
if (flag) { if (flag) {
@ -834,7 +834,7 @@ void Molecule::angles(int flag, char *line)
(atom3 <= 0) || (atom3 > natoms) || (atom3 <= 0) || (atom3 > natoms) ||
(atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
error->one(FLERR,"Invalid atom ID in Angles section of molecule file"); error->one(FLERR,"Invalid atom ID in Angles section of molecule file");
if (itype <= 0) if (itype <= 0 || itype > atom->nangletypes)
error->one(FLERR,"Invalid angle type in Angles section of molecule file"); error->one(FLERR,"Invalid angle type in Angles section of molecule file");
if (flag) { if (flag) {
@ -911,7 +911,7 @@ void Molecule::dihedrals(int flag, char *line)
(atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
error->one(FLERR, error->one(FLERR,
"Invalid atom ID in dihedrals section of molecule file"); "Invalid atom ID in dihedrals section of molecule file");
if (itype <= 0) if (itype <= 0 || itype > atom->ndihedraltypes)
error->one(FLERR, error->one(FLERR,
"Invalid dihedral type in dihedrals section of molecule file"); "Invalid dihedral type in dihedrals section of molecule file");
@ -1000,7 +1000,7 @@ void Molecule::impropers(int flag, char *line)
(atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
error->one(FLERR, error->one(FLERR,
"Invalid atom ID in impropers section of molecule file"); "Invalid atom ID in impropers section of molecule file");
if (itype <= 0) if (itype <= 0 || itype > atom->nimpropertypes)
error->one(FLERR, error->one(FLERR,
"Invalid improper type in impropers section of molecule file"); "Invalid improper type in impropers section of molecule file");