Re: [IMP-dev] active particles and their restraints
To: "IMP developers' list" <>
Subject: Re: [IMP-dev] active particles and their restraints
From: Ben Webb <>
Date: Mon, 11 Feb 2008 17:23:41 -0800
Friedrich Foerster wrote:
i tried to deactivate particles and optimize only selected parts of a
model. when using the em restraint i observed an oddity: restraints are
not evaluated, if ONE particle in the set is not active. i do not think
this is a sensible thing, for example my em restraint was not evaluated
i attached a patch where a restraint is omitted only if ALL particles
if you agree that it makes more sense, please commit it to imp.
I don't think it makes sense to change this in the Restraint base class,
since that's a dangerous 'default' behavior. Turning off a particle in
IMP effectively deletes it, so it shouldn't interact any more with any
other particle. You could change this method just for your EM restraint,
but then you'd also have to check inside the restraint whether each
particle is active at evaluation time.
If you just don't want these particles to move, you can call the
set_is_optimized method on these particles' x, y and z coordinates.