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lammps
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add missing convesion to fractional coordinates and back for enforced PBC dumps of triclinic cells

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Axel Kohlmeyer 2019-03-25 12:25:50 -04:00
parent 52f9e4a960
commit a20d58312d
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1 changed files with 5 additions and 0 deletions
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src/dump.cpp
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@ -423,7 +423,12 @@ void Dump::write()
atom->x = xpbc;
atom->v = vpbc;
atom->image = imagepbc;
// for triclinic, PBC is applied in lamda coordinates
if (domain->triclinic) domain->x2lamda(nlocal);
domain->pbc();
if (domain->triclinic) domain->lamda2x(nlocal);
}
// pack my data into buf