I do not really need the interacting pairs, as at the beginning of the
optimization we do not really know which particles are interacting
(for example - in the case of a restraint derive from MS_MS experiment).
so - what I really need here is to simply get the list of particles.
can we have a function like:
virtual Particles* Restraint::get_particles() const;
thanks,
Keren.
On Aug 18, 2008, at 10:01 PM, Daniel Russel wrote:
You should read the emails on imp-dev occasionally :-)
Anyway, that method should definitely not be made public as it isn't
guaranteed to do anything useful. For some of the restraints
(NonbondedRestraints) it returns nothing and for others, such as the
PairListRestraint it globs together lots of particles which aren't
actually interacting.
The best solution is probably to add a new virtual method
get_interacting_pairs which returns a list of interacting particle
pairs (since I think that is what you want). Or something similar. It
would be quite easy to implement for existing restraints.
On Aug 18, 2008, at 12:44 PM, Keren Lasker wrote:
hi,
Frido and I are both using r->get_particles().
The function is protected, so in "our" copy we just changed
IMP_LIST(protected, Particle, particle, Particle*) to public.
However, now I am trying to add DOMINO to IMP - Ben could not compile
it .... ;)
DOMINO needs to know which particles are part of a restraint.
Would you mind changing the list to public?
and if not - do you have any solution ?
thank you,
Keren.
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