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do not allow illegal combination of atom IDs in data files for bonds/angles/dihedrals/impropers

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This commit is contained in:
Axel Kohlmeyer
2018-01-31 06:08:04 -05:00
parent 54a3096278
commit 38715d7f85
1 changed files with 18 additions and 13 deletions
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31
src/atom.cpp
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@ -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,