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molecule templates sanity checks

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This commit is contained in:
jrgissing
2018-05-26 15:03:24 -06:00
parent e7773808a5
commit 69a9f1bf94
1 changed files with 18 additions and 13 deletions
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31
src/molecule.cpp
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@ -771,8 +771,8 @@ void Molecule::bonds(int flag, char *line)
error->all(FLERR,"Invalid Bonds section in molecule file"); error->all(FLERR,"Invalid Bonds section in molecule file");
itype += boffset; itype += boffset;
if (atom1 <= 0 || atom1 > natoms || if ((atom1 <= 0) || (atom1 > natoms) ||
atom2 <= 0 || atom2 > natoms) (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)
error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); error->one(FLERR,"Invalid bond type in Bonds section of molecule file");
@ -829,9 +829,10 @@ void Molecule::angles(int flag, char *line)
error->all(FLERR,"Invalid Angles section in molecule file"); error->all(FLERR,"Invalid Angles section in molecule file");
itype += aoffset; itype += aoffset;
if (atom1 <= 0 || atom1 > natoms || if ((atom1 <= 0) || (atom1 > natoms) ||
atom2 <= 0 || atom2 > natoms || (atom2 <= 0) || (atom2 > natoms) ||
atom3 <= 0 || atom3 > natoms) (atom3 <= 0) || (atom3 > natoms) ||
(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)
error->one(FLERR,"Invalid angle type in Angles section of molecule file"); error->one(FLERR,"Invalid angle type in Angles section of molecule file");
@ -902,10 +903,12 @@ void Molecule::dihedrals(int flag, char *line)
error->all(FLERR,"Invalid Dihedrals section in molecule file"); error->all(FLERR,"Invalid Dihedrals section in molecule file");
itype += doffset; itype += doffset;
if (atom1 <= 0 || atom1 > natoms || if ((atom1 <= 0) || (atom1 > natoms) ||
atom2 <= 0 || atom2 > natoms || (atom2 <= 0) || (atom2 > natoms) ||
atom3 <= 0 || atom3 > natoms || (atom3 <= 0) || (atom3 > natoms) ||
atom4 <= 0 || atom4 > natoms) (atom4 <= 0) || (atom4 > natoms) ||
(atom1 == atom2) || (atom1 == atom3) || (atom1 == 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)
@ -989,10 +992,12 @@ void Molecule::impropers(int flag, char *line)
error->all(FLERR,"Invalid Impropers section in molecule file"); error->all(FLERR,"Invalid Impropers section in molecule file");
itype += ioffset; itype += ioffset;
if (atom1 <= 0 || atom1 > natoms || if ((atom1 <= 0) || (atom1 > natoms) ||
atom2 <= 0 || atom2 > natoms || (atom2 <= 0) || (atom2 > natoms) ||
atom3 <= 0 || atom3 > natoms || (atom3 <= 0) || (atom3 > natoms) ||
atom4 <= 0 || atom4 > natoms) (atom4 <= 0) || (atom4 > natoms) ||
(atom1 == atom2) || (atom1 == atom3) || (atom1 == 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)