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print warning when reading data files with non-zero image flags for non-periodic boundaries

This commit is contained in:
Axel Kohlmeyer 2020-10-09 13:24:53 -04:00
parent 57e0e64ffe
commit 43f2c14c8b
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 18 additions and 3 deletions
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21
src/atom.cpp
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@ -1106,6 +1106,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
// remap atom into simulation box
// if atom is in my sub-domain, unpack its values
int flagx = 0, flagy = 0, flagz = 0;
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
@ -1118,15 +1119,16 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
error->all(FLERR,"Incorrect atom format in data file");
}
int imx = 0;
int imy = 0;
int imz = 0;
int imx = 0, imy = 0, imz = 0;
if (imageflag) {
imx = utils::inumeric(FLERR,values[iptr],false,lmp);
imy = utils::inumeric(FLERR,values[iptr+1],false,lmp);
imz = utils::inumeric(FLERR,values[iptr+2],false,lmp);
if ((domain->dimension == 2) && (imz != 0))
error->all(FLERR,"Z-direction image flag must be 0 for 2d-systems");
if ((!domain->xperiodic) && (imx != 0)) flagx = 1;
if ((!domain->yperiodic) && (imy != 0)) flagy = 1;
if ((!domain->zperiodic) && (imz != 0)) flagz = 1;
}
imagedata = ((imageint) (imx + IMGMAX) & IMGMASK) |
(((imageint) (imy + IMGMAX) & IMGMASK) << IMGBITS) |
@ -1163,6 +1165,19 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
buf = next + 1;
}
// warn if reading data with non-zero image flags for non-periodic boundaries.
// we may want to turn this into an error at some point, since this essentially
// creates invalid position information that works by accident most of the time.
if (comm->me == 0) {
if (flagx)
error->warning(FLERR,"Non-zero imageflag(s) in x direction for non-periodic boundary");
if (flagy)
error->warning(FLERR,"Non-zero imageflag(s) in y direction for non-periodic boundary");
if (flagz)
error->warning(FLERR,"Non-zero imageflag(s) in z direction for non-periodic boundary");
}
delete [] values;
}