basic unit tests for TMAlign and TMScore

modules/bindings/tests/CMakeLists.txt

@@ -6,6 +6,7 @@ set(OST_BINDINGS_UNIT_TESTS
   test_kclust.py
   test_naccess.py
   test_cadscore.py
+  test_tmtools.py
 )
 
 ost_unittest(MODULE bindings 

modules/bindings/tests/test_tmtools.py

+import unittest
+from ost import *
+from ost import settings
+from ost import testutils
+from ost.seq.alg import SequenceIdentity
+from ost.bindings import tmtools
+
+class TestTMBindings(unittest.TestCase):
+  
+  def setUp(self):
+    self.protein = io.LoadEntity("testfiles/testprotein.pdb")
+
+
+  def testTMAlign(self):
+
+    try:
+      cad_calc_path = settings.Locate('tmalign')  
+    except:
+      print("Could not find tmalign executable: ignoring unit tests")
+      return
+
+    tm_result = tmtools.TMAlign(self.protein, self.protein)
+
+    # model and reference are the same, we expect pretty good results
+    self.assertEqual(tm_result.rmsd, 0.0)
+    self.assertEqual(tm_result.tm_score, 1.0)
+    self.assertEqual(tm_result.aligned_length, len(self.protein.chains[0].residues))
+    self.assertEqual(SequenceIdentity(tm_result.alignment), 100.0)
+
+    # transformation should be identity matrix (no transformation at all...)
+    identity = geom.Mat4(1,0,0,0, 0,1,0,0, 0,0,1,0, 0,0,0,1)
+    self.assertEqual(tm_result.transform, identity)
+
+
+  def testTMScore(self):
+
+    try:
+      cad_calc_path = settings.Locate('tmscore')  
+    except:
+      print("Could not find tmalign executable: ignoring unit tests")
+      return
+
+    tm_result = tmtools.TMScore(self.protein, self.protein)
+
+    # model and reference are the same, we expect pretty good results
+    self.assertEqual(tm_result.rmsd_common, 0.0)
+    self.assertEqual(tm_result.tm_score, 1.0)
+    self.assertEqual(tm_result.max_sub, 1.0)
+    self.assertEqual(tm_result.gdt_ts, 1.0)
+    self.assertEqual(tm_result.gdt_ha, 1.0)
+    self.assertEqual(tm_result.rmsd_below_five, 0.0)
+
+    # transformation should be identity matrix (no transformation at all...)
+    identity = geom.Mat4(1,0,0,0, 0,1,0,0, 0,0,1,0, 0,0,0,1)
+    self.assertEqual(tm_result.transform, identity)
+
+
+if __name__ == "__main__":
+  testutils.RunTests()