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Re: [IMP-dev] maximum diameter restraints

No, something looks to be wrong with the repository and anything I try to commit is rejected without an error message.

On Dec 1, 2008, at 8:47 AM, Keren Lasker <> wrote:

hey Dainel -
is the code checked in already?

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
r= IMP.core.PairsRestraint(d, ps)
# Set up optimizer
o= IMP.core.ConjugateGradients()
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]),
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 ;)




     Friedrich Foerster
     Max-Planck Institut fuer Biochemie
     Am Klopferspitz 18
     D-82152 Martinsried

     Tel: +49 89 8578 2651
     Fax: +49 89 8578 2641



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