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Commit 76fe16e4 authored by Ben Webb's avatar Ben Webb
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Add test for restraint info

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import IMP
import IMP.test
import IMP.pmi
import IMP.isd
import IMP.bayesianem
import IMP.bayesianem.restraint
class Tests(IMP.test.TestCase):
def make_restraint(self):
mdl = IMP.Model()
s = IMP.pmi.topology.System(mdl)
st1 = s.create_state()
hier = s.build()
fname = self.get_input_file_name('2A73.pdb50.txt')
target_ps = []
IMP.isd.gmm_tools.decorate_gmm_from_text(
fname, target_ps, mdl, radius_scale=3.0, mass_scale=1.0)
gemh = IMP.bayesianem.restraint.GaussianEMRestraintWrapper(
target_ps, fname, target_mass_scale=1.0, slope=0.000001,
target_radii_scale=3.0)
gemh.set_label("Mobile")
gemh.add_target_density_to_hierarchy(st1)
gemh.add_to_model()
gemh.set_weight(100.0)
return mdl, gemh
def test_info(self):
"""Test key:value restraint info"""
mdl, gemh = self.make_restraint()
score = gemh.rs.evaluate(False)
gem = gemh.gaussianEM_restraint
s = gem.get_static_info()
s.set_was_used(True)
# No density_fn set
self.assertEqual(s.get_number_of_filename(), 1)
self.assertEqual(s.get_filename_key(0), "filename")
self.assertEqual(s.get_filename_value(0),
self.get_input_file_name('2A73.pdb50.txt'))
self.assertEqual(s.get_number_of_string(), 1)
self.assertEqual(s.get_string_key(0), "type")
self.assertEqual(s.get_string_value(0),
"IMP.bayesianem.GaussianEMRestraint")
self.assertEqual(s.get_number_of_int(), 0)
self.assertEqual(s.get_number_of_float(), 2)
self.assertEqual(s.get_float_key(0), "model cutoff")
self.assertAlmostEqual(s.get_float_value(0), 10.0, delta=1e-4)
self.assertEqual(s.get_float_key(1), "density cutoff")
self.assertAlmostEqual(s.get_float_value(1), 10.0, delta=1e-4)
s = gem.get_dynamic_info()
s.set_was_used(True)
self.assertEqual(s.get_number_of_float(), 1)
self.assertEqual(s.get_float_key(0), "global sigma")
self.assertAlmostEqual(s.get_float_value(0), 1.0, delta=1e-4)
if __name__ == '__main__':
IMP.test.main()
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