restrainer/saxs_restraint.py

This example shows how to use IMP::saxs::Restraint.

<!-- File: saxs_representation.xml -->

<Representation>
    <Protein id="6lyz">
        <Chain filename="data/6lyz.pdb" selector="NonWaterNonHydrogen"/>
    </Protein>
</Representation>

<!-- File: saxs_restraint.xml -->

<RestraintSet>
    <SAXS name="saxs_restraint_set"> 
        <Restraint name="saxs_restraint" profile_filename="data/lyzexp.dat">
            <Particle id="6lyz"></Particle>
        </Restraint>
    </SAXS>
</RestraintSet>

## \example restrainer/saxs_restraint.py
# This example shows how to use IMP::saxs::Restraint.
#
# \include saxs_representation.xml
# \include saxs_restraint.xml
#

# -- File: saxs_restraint.py --#

import IMP
import IMP.restrainer

# Create restrainer object
restrainer = IMP.restrainer.Main()

# Add representation and restraint to restrainer
rep = restrainer.add_representation(
    IMP.restrainer.get_example_path('input/saxs_representation.xml'))
rsr = restrainer.add_restraint(
    IMP.restrainer.get_example_path('input/saxs_restraint.xml'))

# =======================================================================###
#  At this point all data from XML files have been placed into the model.
#  Now it is possible to perform various operations on the IMP model.
# =======================================================================###

# Get the IMP model object used by restrainer
model = restrainer.get_model()

# Get restraint by name
r = rsr.get_restraint_by_name('saxs_restraint')

# Get IMP::RestraintSet by name
rs = rsr.get_restraint_set_by_name('saxs_restraint_set')

# Get IMP::saxs::Restraint
saxs_restraint = r.imp_restraint
saxs_restraint.evaluate(False)