Accessing voronoii volume for use in pair potential

LAMMPS LAMMPS Development
1

Dear all,

I am trying to access per atom voronoi volume for use in a pair potential by retrieving data from compute voronoi/atom. I realize this process is similar to that used in computeHeatFlux to retreive vector_atom and array_atom quantities so I borrowed some inspiration from it…but my bit of code doesn’t compile (specifically the command involving compute_peratom()). I get an error which states ’ error: invalid use of incomplete type ‘class LAMMPS_NS::Compute’’

  int vorocompute = modify ->find_compute(char_vorocomputestring_array);  
  
  Compute *c_vorocompute;
  
  c_vorocompute=modify->compute[vorocompute];
  memory->create(voro_array,nmax,2,"pair:voro_array");
  c_vorocompute->compute_peratom();
  voro_array=c_vorocompute->array_atom;

I’ve used a similar procedure to get data from fix_store so I thought this would work…

Any help is much appreciated!

Best

2

You are missing an #include "compute.h" statement.
This error indicates that you have only a forward declaration of the Compute class available (from pointers.h), but when accessing class members you need the real thing.

3

That worked! Thanks for your prompt reply Axel.