Dear LAMMPS users and developers,
I am trying to add a new compute to LAMMPS, and I need to be able to identify which atoms are part of the same molecule.
Under atom_style "full", the molecule number of each atom is defined in the data file so I am thinking to do a comparison of molecule numbers for each atom. I would like to ask:
Is the molecule number assigned to each atom held in atom->molindex?
The array is empty when called from a typical compute like
In each case I get
$1 = (int *) 0x0
My guess is that either
(1) An array different to molindex holds the molecule-member information
(2) Lammps doesn't hold molecule-member information beyond the initial read_data (in which case, any suggestion about a different way to do this would be appreciated)
(3) molindex is correct but I need to do something to make this information available within the computes above.
I would really appreciate any guidance on this issue.