This demonstrates using Modeller restraints as additional terms in the IMP scoring function, so that existing Modeller restraints can be used in combination with new IMP restraints and optimization protocols.
7 from __future__
import print_function
16 e = modeller.environ()
17 e.edat.dynamic_sphere =
False
18 e.libs.topology.read(
'${LIB}/top_heav.lib')
19 e.libs.parameters.read(
'${LIB}/par.lib')
20 modmodel = modeller.model(e)
21 modmodel.build_sequence(
'GGCC')
24 feat = modeller.features.distance(modmodel.atoms[0], modmodel.atoms[-1])
25 r = modeller.forms.gaussian(feature=feat, mean=10.0, stdev=1.0,
26 group=modeller.physical.xy_distance)
27 modmodel.restraints.add(r)
32 atoms = IMP.atom.get_by_type(protein, IMP.atom.ATOM_TYPE)
40 print(sf.evaluate(
False))