#-- File: rigid_body_and_excluded_volume_restraint.py --#

import IMP
import IMP.restrainer

# Load molecular hierarchy definition
rep_parser = IMP.restrainer.XMLRepresentation(
                IMP.restrainer.get_example_path('input/eg2_representation.xml'))
representation = rep_parser.run()

# Load the restraint set
restraint_parser = IMP.restrainer.XMLRestraint(
                      IMP.restrainer.get_example_path('input/eg2_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.
###=======================================================================###


# Find the IMP data structure with the given id
protein1_hierarchy = representation.get_imp_hierarchy_by_id('Protein1')

# Get root hierarchy
root_hierarchy = representation.get_root_imp_hierarchy()

# Get the rigid body with the given id
protein1_rb = restraint.get_rigid_body_by_id ("Protein1")

# Get all rigid bodies
rbs = restraint.get_all_rigid_bodies()

# Define transformation
ub = IMP.algebra.Vector3D(-50.0,-50.0,-50.0)
lb = IMP.algebra.Vector3D( 50.0, 50.0, 50.0)
bb = IMP.algebra.BoundingBox3D(ub, lb)
translation = IMP.algebra.get_random_vector_in(bb)
rotation = IMP.algebra.get_random_rotation_3d()
transformation = IMP.algebra.Transformation3D(rotation, translation)

# Perform geometric transformations on the Protein1 rigid body
protein1_rb.set_transformation(transformation)
protein1_rb.show()