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Re: [IMP-dev] active particles and their restraints



fine with me. that should save others from being trapped.
btw: the is_optimized flag eventually did what i expected from the is_active flag.

frido

Daniel Russel wrote:
So does anyone thin that getting rid of the Is_active check entirely in Restraint/Model and replacing it will asserts in particle is a bad idea?


On Feb 11, 2008, at 8:47 PM, Friedrich Foerster wrote:

Ben Webb wrote:
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
at all...
i attached a patch where a restraint is omitted only if ALL particles
are inactive.
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.

the problem goes beyond the EM restraint: the ExcludedVolume restraint
is also not evaluated if only one particle is switched off. if the
particle switch does evil things, probably it should deleted anyway. i
am happy to use set_is_optimized instead - but as it stands now, the
switch remains a trap the next person is bound to fall into.
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.

	Ben

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--
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Friedrich Foerster                                            %
% Andrej Sali Lab                                               %
% University of California at San Francisco                     %
% MC 2552                                                       %
% Byers Hall Room 501                                           %
% 1700 4th Street                                               %
% San Francisco, CA 94158-2330, USA                             %
%                                                               %
% phone:  +1 (415) 514-4258                                     %
% fax:    +1 (415) 514-4231                                     %
%                                                               %
%   www.salilab.org/~frido                                      %
%                                                               %
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