dear all,
i have been trying to run the example for the non-bonded list in IMP (the official release 1.0) and sadly, it did not work:
sendling 1026% /fs/pool/pool-foerster/apps/src/imp/branches/1.0/tools/imppy.sh python test_imp.py Traceback (most recent call last): File "test_imp.py", line 10, in <module> ps = IMP.core.ListSingletonContainer(IMP.core.create_xyzr_particles(m, 20, 1.0)) AttributeError: 'module' object has no attribute 'ListSingletonContainer'
test_imp.py is the IMP example:
import IMP import IMP.core import IMP.atom
# This example addes a restraint on nonbonded interactions # after excluding a set of bonded interactions.
m= IMP.Model() # The set of particles ps = IMP.core.ListSingletonContainer(IMP.core.create_xyzr_particles(m, 20, 1.0))
# create a bond between two particles bd0= IMP.atom.Bonded.setup_particle(ps.get_particle(0)) bd1= IMP.atom.Bonded.setup_particle(ps.get_particle(1)) IMP.atom.custom_bond(bd0, bd1, 2.0)
# Set up the nonbonded list for all pairs at are touching # and let things move 3 before updating the list nbl= IMP.core.ClosePairContainer(ps, 0.0, 3.0) nbl.add_pair_filter(IMP.atom.BondedPairFilter())
# Set up excluded volume sdps= IMP.core.SphereDistancePairScore(IMP.core.HarmonicLowerBound(0,1)) evr= IMP.core.PairsRestraint(sdps, nbl) m.add_restraint(evr)
# Set up optimizer o= IMP.core.ConjugateGradients() o.set_model(m)
o.optimize(1000)
any suggestions?
thanks
p.s.: IMP is compiled with build='fast'. all 'required' packages (specified in the installation doc) are installed: * scons (0.98 or later) * Boost (1.33 or later) * A Subversion (svn) client to access the repository
If you wish to build the Python interfaces, you will also need:
* Python (2.3 or later) * SWIG (1.3.40 or later)