VMD-L Mailing List

From: Rob (spamrefuse_at_yahoo.com)
Date: Wed Jun 10 2009 - 03:11:34 CDT

Hi,

I'm writing a plugin for Abinit.

I can read sequential structure geometry files, so that I can
see the atoms move during a structure relaxation, for example.

Each relaxation step also comes with a charge density distribution
as volumetric data; can I read this also as frames/timesteps?

I'm writing the plugin right now and I see that the "read_next_timestep"
function is repeatedly called until it returns MOLFILE_EOF.
However, the "read_volumetric_data" is called only once during this
procedure.
Hence, I can have a sequence of atom positions as frames, but only
one volumetric data......

Or am I doing something wrong?

Thanks,
Rob.