hey Dainel - is the code checked in already? thanks, Keren.
On Mon, 1 Dec 2008, Daniel Russel wrote:
> I have some code for you, but the repository appears to be broken. > Here is the example: > import IMP > import IMP.core > > # This example addes a restraint on bipartite nonbonded interactions > # after excluding a set of bonded interactions. > > m= IMP.Model() > # The set of particles > lc= IMP.core.ListSingletonContainer(IMP.core.create_xyzr_particles(m, 20, 1.0)) > ps = IMP.core.AllPairsPairContainer(lc) > > # Set up the nonbonded list > h=IMP.core.HarmonicUpperBound(10,1) > d=IMP.core.DistancePairScore(h) > r= IMP.core.PairsRestraint(d, ps) > m.add_restraint(r) > > # Set up optimizer > o= IMP.core.ConjugateGradients() > o.set_model(m) > > o.optimize(100) > > for i in range(0, ps.get_number_of_particle_pairs()): > p= ps.get_particle_pair(i) > print IMP.core.distance(IMP.core.XYZDecorator(p[0]), > IMP.core.XYZDecorator(p[1])) > > On Dec 1, 2008, at 12:11 AM, Friedrich Foerster wrote: > > hi impians, > > for the 26s project i would like to use a maximum diameter restraint > on the shape of proteins. so it'd be a restraint similar to the > connectivity restraint: all distances in a protein are evaluated and > if the largest distance is above a specified threshold, a harmonic > restraint would be applied on the respective pair. > did anybody already put something like that into imp? and if no, is > anybody familiar with the core also interested in that and willing to > code it? it'd take me ages and the code would be ugly ;) > > thanks > > frido > > -- > > Friedrich Foerster > Max-Planck Institut fuer Biochemie > Am Klopferspitz 18 > D-82152 Martinsried > > Tel: +49 89 8578 2651 > Fax: +49 89 8578 2641 > > foerster@biochem.mpg.de > > www.tomotronic.org > > > > > > > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev > > > >