Commit a2108670 authored by Richard Berger's avatar Richard Berger
Browse files

Fixes lammps_create_atoms library function and its Python interface variant 

The interface of that function has changed and includes two additional
parameters, which haven't been added to the Python interface either.
This showed up by trying to run the simple.py example.
parent 0262a54e

python/lammps.py

+11 −3
Original line number Diff line number Diff line
@@ -362,14 +362,22 @@ class lammps(object): 
  #   e.g. for Python list or NumPy, etc

  #   ditto for gather_atoms() above



  def create_atoms(self,n,id,type,x,v):

  def create_atoms(self,n,id,type,x,v,image=None,shrinkexceed=False):

    if id:

      id_lmp = (c_int * n)()

      id_lmp[:] = id

    else: id_lmp = id

    else:

      id_lmp = id



    if image:

      image_lmp = (c_int * n)()

      image_lmp[:] = image

    else:

      image_lmp = image



    type_lmp = (c_int * n)()

    type_lmp[:] = type

    self.lib.lammps_create_atoms(self.lmp,n,id_lmp,type_lmp,x,v)

    self.lib.lammps_create_atoms(self.lmp,n,id_lmp,type_lmp,x,v,image_lmp,shrinkexceed)



  # document this?

src/library.cpp

+3 −5
Original line number Diff line number Diff line
@@ -971,11 +971,9 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, 
      xdata[0] = x[3*i];

      xdata[1] = x[3*i+1];

      xdata[2] = x[3*i+2];

      if (image) {

        if (!domain->ownatom(id[i],xdata,&image[i],shrinkexceed)) continue;

      } else {

        if (!domain->ownatom(id[i],xdata,NULL,shrinkexceed)) continue;

      }

      imageint * img = image ? &image[i] : NULL;

      tagint     tag = id    ? id[i]     : -1;

      if (!domain->ownatom(tag, xdata, img, shrinkexceed)) continue;

  

      atom->avec->create_atom(type[i],xdata);

      if (id) atom->tag[nlocal] = id[i];

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