Subject: Re: [IMP-dev] maximum diameter restraints
From: Daniel Russel <>
Date: Mon, 1 Dec 2008 08:58:17 -0800
Cc: List for IMP development <>
Reply-to: List for IMP development <>
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?
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
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
www.tomotronic.org
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