Anchoring part of a model
I would like to anchor a component of a complex while the others are optimized. With the MonteCarlo sampler is easy, just not adding a mover to the component. But ConjugateGradients moves the position anyway. Is there any way to nicely do this, or do I have to go to each particle of the component and set_is_optimized as False for all the x,y,z keys?
You can use XYZ::set_coordinates_are_optimized() to reduce the work a bit.
As another helper, you can use the IMP::SaveOptimizeds class to save the current state about what is optimized and then restore it when you are done.
As an alternative, if you want a softer version of keeping things in place, you can use the DistanceToSingletonScore to attach a particle to a location with a spring. --Daniel
On Apr 28, 2011, at 6:46 PM, Javier Velazquez wrote:
> > > I would like to anchor a component of a complex while the others are > optimized. With the MonteCarlo sampler is easy, just not adding a mover > to the component. But ConjugateGradients moves the position anyway. Is > there any way to nicely do this, or do I have to go to each particle of > the component and set_is_optimized as False for all the x,y,z keys? > > > -- > Javier Velazquez > Postdoc at Salilab, UCSF > 1700 4th st. Byers Hall, office 503. > 94158 San Francsico > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev
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Javier Velazquez