Commit db36c8bc authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

stop with error, if molecule command requires special bond auto-generation before box is defined

parent 991034b6

src/molecule.cpp

+4 −0
Original line number Diff line number Diff line
@@ -595,6 +595,10 @@ void Molecule::read(int flag) 
  // set maxspecial on first pass, so allocate() has a size



  if (bondflag && specialflag == 0) {

    if (domain->box_exist == 0)

      error->all(FLERR,"Cannot auto-generate special bonds before "

                       "simulation box is defined");



    maxspecial = atom->maxspecial;

    if (flag) {

      special_generate();

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