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 >