Unverified Commit a20d5831 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 52f9e4a9

src/dump.cpp

+5 −0
Original line number Diff line number Diff line
@@ -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

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