From 76fe16e4b89a53ab1db217432838a1dae9a1f0a5 Mon Sep 17 00:00:00 2001
From: Ben Webb <ben@salilab.org>
Date: Thu, 12 Mar 2020 09:37:21 -0700
Subject: [PATCH] Add test for restraint info
---
test/test_restraint_info.py | 61 +++++++++++++++++++++++++++++++++++++
1 file changed, 61 insertions(+)
create mode 100755 test/test_restraint_info.py
diff --git a/test/test_restraint_info.py b/test/test_restraint_info.py
new file mode 100755
index 0000000..1e49d42
--- /dev/null
+++ b/test/test_restraint_info.py
@@ -0,0 +1,61 @@
+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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