Add tests for Jess using conserved atoms only

althonos · Apr 12, 2024 · 1c1703a · 1c1703a
1 parent 36e216f
commit 1c1703a
Showing 1 changed file with 12 additions and 6 deletions.
diff --git a/pyjess/tests/test_jess.py b/pyjess/tests/test_jess.py
@@ -21,25 +21,31 @@ def test_query(self):
         self.assertEqual(len(hits), 1)
         self.assertAlmostEqual(hits[0].rmsd, 0.555, places=3)
         self.assertAlmostEqual(hits[0].determinant, 1.0, places=3)
-        self.assertAlmostEqual(hits[0].log_evalue, -2.10, places=1)
+        self.assertAlmostEqual(hits[0].log_evalue, -2.04, places=1)
 
         hits = list(jess.query(molecule, 2, 5, 3))
         self.assertEqual(len(hits), 2)
         self.assertAlmostEqual(hits[0].rmsd, 0.555, places=3)
         self.assertAlmostEqual(hits[0].determinant, 1.0, places=3)
-        self.assertAlmostEqual(hits[0].log_evalue, -2.10, places=1)
+        self.assertAlmostEqual(hits[0].log_evalue, -2.04, places=1)
         self.assertAlmostEqual(hits[1].rmsd, 1.440, places=3)
         self.assertAlmostEqual(hits[1].determinant, 1.0, places=3)
-        self.assertAlmostEqual(hits[1].log_evalue, 0.12, places=1)
+        self.assertAlmostEqual(hits[1].log_evalue, 0.17, places=1)
 
         hits = list(jess.query(molecule, 2, 5, 5))
         self.assertEqual(len(hits), 3)
         self.assertAlmostEqual(hits[0].rmsd, 0.555, places=3)
         self.assertAlmostEqual(hits[0].determinant, 1.0, places=3)
-        self.assertAlmostEqual(hits[0].log_evalue, -2.10, places=1)
+        self.assertAlmostEqual(hits[0].log_evalue, -2.04, places=1)
         self.assertAlmostEqual(hits[1].rmsd, 1.440, places=3)
         self.assertAlmostEqual(hits[1].determinant, 1.0, places=3)
-        self.assertAlmostEqual(hits[1].log_evalue, 0.12, places=1)
+        self.assertAlmostEqual(hits[1].log_evalue, 0.17, places=1)
         self.assertAlmostEqual(hits[2].rmsd, 1.644, places=3)
         self.assertAlmostEqual(hits[2].determinant, 1.0, places=3)
-        self.assertAlmostEqual(hits[2].log_evalue, 0.63, places=1)
+        self.assertAlmostEqual(hits[2].log_evalue, 0.68, places=1)
+
+        hits = list(jess.query(molecule.conserved(10.0), 1, 2, 2))
+        self.assertEqual(len(hits), 1)
+        self.assertAlmostEqual(hits[0].rmsd, 0.555, places=3)
+        self.assertAlmostEqual(hits[0].determinant, 1.0, places=3)
+        self.assertAlmostEqual(hits[0].log_evalue, -2.10, places=1)