#-- File: saxs_restraint.py --#

import IMP
import IMP.restrainer

# Load molecular hierarchy definition
rep_parser = IMP.restrainer.XMLRepresentation(
                 IMP.restrainer.get_example_path('input/saxs_representation.xml'))
representation = rep_parser.run()

# Load the restraint set
restraint_parser = IMP.restrainer.XMLRestraint(
                       IMP.restrainer.get_example_path('input/saxs_restraint.xml'))
restraint = restraint_parser.run()

# Place representation into IMP model
model = representation.to_model()

# Place restraint into IMP model
restraint.add_to_representation(representation)


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

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