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warn about growing the box with read_data add messing up coordinates

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Axel Kohlmeyer
2022-12-16 22:17:56 -05:00
parent ea5fa92c2f
commit 3e26056228
1 changed files with 21 additions and 0 deletions
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21
src/read_data.cpp
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@ -551,6 +551,8 @@ void ReadData::command(int narg, char **arg)
// only done if firstpass and not first data file
if (firstpass && addflag != NONE) {
double oldboxlo[3] = { domain->boxlo[0], domain->boxlo[1] , domain->boxlo[2]};
double oldboxhi[3] = { domain->boxhi[0], domain->boxhi[1] , domain->boxhi[2]};
domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]);
domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]);
@ -558,6 +560,25 @@ void ReadData::command(int narg, char **arg)
domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]);
domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]);
// check of box has changed. If yes, warn about non-zero image flags
if ((oldboxlo[0] != domain->boxlo[0]) || (oldboxlo[1] != domain->boxlo[1]) ||
(oldboxlo[2] != domain->boxlo[2]) || (oldboxhi[0] != domain->boxhi[0]) ||
(oldboxhi[1] != domain->boxhi[1]) || (oldboxhi[2] != domain->boxhi[2])) {
int iflag = 1;
for (int i=0; i < atom->nlocal; ++i) {
int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
if (xbox != 0) iflag = 1;
if (ybox != 0) iflag = 1;
if (zbox != 0) iflag = 1;
}
int flag_all;
MPI_Allreduce(&iflag,&flag_all, 1, MPI_INT, MPI_SUM, world);
if ((flag_all > 0) && (comm->me == 0))
error->warning(FLERR,"Non-zero image flags with growing box leads to bad coordinates");
}
// NOTE: not sure what to do about tilt value in subsequent data files
//if (triclinic) {
// domain->xy = xy; domain->xz = xz; domain->yz = yz;