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properly unwrap positions

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This commit is contained in:
Axel Kohlmeyer
2025-01-29 20:16:26 -05:00
parent 67e28c2bfd
commit 3b5dfb0a05
1 changed files with 5 additions and 6 deletions
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11
src/MISC/fix_imd.cpp
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@ -1667,15 +1667,14 @@ void FixIMD::handle_output_v3() {
if (domain->triclinic) {
buf[idx].tag = tag[i];
buf[idx].x = x[i][0]; + ix * xprd + iy * xy + iz * xz;
buf[idx].y = x[i][1]; + iy * yprd + iz * yz;
buf[idx].z = x[i][2]; + iz * zprd;
buf[idx].x = x[i][0] + ix * xprd + iy * xy + iz * xz;
buf[idx].y = x[i][1] + iy * yprd + iz * yz;
buf[idx].z = x[i][2] + iz * zprd;
} else {
buf[idx].tag = tag[i];
buf[idx].x = x[i][0]; + ix * xprd;
buf[idx].y = x[i][1]; + iy * yprd;
buf[idx].z = x[i][2]; + iz * zprd;
buf[idx].x = x[i][0] + ix * xprd;
buf[idx].y = x[i][1] + iy * yprd;
buf[idx].z = x[i][2] + iz * zprd;
}
++idx;
}