jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

molecule: add iatom < 0 check

This commit is contained in:
jrgissing 2020-11-11 13:00:10 -05:00
parent 7df8b81af9
commit d09eb491f8
1 changed files with 6 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
src/molecule.cpp
View File

@ -684,7 +684,7 @@ void Molecule::coords(char *line)
if (values.count() != 4) error->one(FLERR,"Invalid Coords section in molecule file");
int iatom = values.next_int() - 1;
if (iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file");
if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file");
x[iatom][0] = values.next_double();
x[iatom][1] = values.next_double();
x[iatom][2] = values.next_double();
@ -720,7 +720,7 @@ void Molecule::types(char *line)
if (values.count() != 2) error->one(FLERR,"Invalid Types section in molecule file");
int iatom = values.next_int() - 1;
if (iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file");
if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file");
type[iatom] = values.next_int();
type[iatom] += toffset;
}
@ -751,7 +751,7 @@ void Molecule::molecules(char *line)
if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file");
int iatom = values.next_int() - 1;
if (iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file");
if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file");
molecule[iatom] = values.next_int();
// molecule[iatom] += moffset; // placeholder for possible molecule offset
}
@ -812,7 +812,7 @@ void Molecule::charges(char *line)
if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file");
int iatom = values.next_int() - 1;
if (iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file");
if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file");
q[iatom] = values.next_double();
}
} catch (TokenizerException &e) {
@ -836,7 +836,7 @@ void Molecule::diameters(char *line)
if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file");
int iatom = values.next_int() - 1;
if (iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file");
if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file");
radius[iatom] = values.next_double();
radius[iatom] *= sizescale;
radius[iatom] *= 0.5;
@ -866,7 +866,7 @@ void Molecule::masses(char *line)
if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file");
int iatom = values.next_int() - 1;
if (iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file");
if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Masses section in molecule file");
rmass[iatom] = values.next_double();
rmass[iatom] *= sizescale*sizescale*sizescale;
}