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[ESPResSo-devel] Book-keeping of bonded partners

From: Tristan Bereau
Subject: [ESPResSo-devel] Book-keeping of bonded partners
Date: Wed, 2 Apr 2008 15:34:05 -0400

Dear all,

I am implementing a new non-bonded interaction that requires knowledge
about bonded partners.
At the C level of Espresso, is there an easy way to determine all the
bonded partners of a particle ?

Say I have particles only connected by bond length potentials (just an
example). If I take one particle (let's call it 'i'), I can get its
bonded partner 'i+1' from the bond length, but not particle 'i-1'
(that's because it is particle 'i-1' that stores particle 'i' as a
bonded partner).

Right now I'm cheating by using the information given by bond angles
between neighboring partners. Particle 'i' has a bond angle with 'i-1'
and 'i+1'. This method works only if I use that potential... Is there
any way I can do something more elegant ?

As a side note, I get information about bonded partners by using the
properties of particle i :
p_i+1 = local_particles[p_i->bl.e[...]];
I hope this is what I should be doing.

Many thanks,


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