I read the issue thread again - so, how does it work right now?
On Sep 24, 2013, at 9:37 AM, Daniel Russel drussel@gmail.com wrote:
> See issue https://github.com/salilab/imp/issues/255. There was (and to some extent is) a lot of ambiguity about how setting individual coordinates to be optimized interactions with telling MC to move them. > > > On Tue, Sep 24, 2013 at 7:24 AM, Davide Baù davide.bau@gmail.com wrote: >> Hi all, >> >> I have a question about the "set_coordinates_are_optimized" function in IMP 2.0.1. >> >> In the IMP versions < 2.0, to set the coordinates of a given particle, e.g., P1 to (0,0,0), I would use the following code: >> >> > fixedP = "1" >> > p = ps.get_particle(index) >> > p.set_name(pname) >> > if pname == fixedP: >> > d = IMP.core.XYZ(p) >> > d.set_coordinates(IMP.algebra.Vector3D(0,0,0)) >> > d.set_coordinates_are_optimized(False) >> >> In IMP 2.0.1, even though, at this point, the coordinates of the particle "fixedP" are set to (0,0,0), the "set_coordinates_are_optimized" does not seem to work anymore (the coordinates of "fixedP" change during the optimization). Has this function beed replaced with a new one in the latest IMP version? >> >> Thanks, >> Davide >> _______________________________________________ >> IMP-dev mailing list >> IMP-dev@salilab.org >> https://salilab.org/mailman/listinfo/imp-dev > > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev