add basic unit test for cadscore binding

modules/bindings/tests/CMakeLists.txt

@@ -5,6 +5,7 @@ set(OST_BINDINGS_UNIT_TESTS
   test_blast.py
   test_kclust.py
   test_naccess.py
+  test_cadscore.py
 )
 
 ost_unittest(MODULE bindings 

modules/bindings/tests/test_cadscore.py

+import unittest
+from ost import *
+from ost import settings
+from ost.bindings import cadscore
+from ost import testutils
+
+class TestCADBindings(unittest.TestCase):
+  
+  def setUp(self):
+    self.protein = io.LoadEntity("testfiles/testprotein.pdb")
+
+
+  def testCADClassic(self):
+
+    try:
+      # all of the following need to be present
+      cad_calc_path = settings.Locate('CADscore_calc.bash')  
+      cad_read_g_path = settings.Locate('CADscore_read_global_scores.bash')  
+      cad_read_l_path = settings.Locate('CADscore_read_local_scores.bash')
+      executable_path = settings.Locate('voroprot2')
+    except:
+      print("Could not find CAD score classic executables: ignoring unit tests")
+      return
+
+    cad_result = cadscore.CADScore(self.protein, self.protein, 
+                                   label="cad_classic")
+
+    # model and reference are the same, we expect a global CAD score of 1
+    self.assertEqual(cad_result.globalAA, 1.0)
+
+    # one score per residue
+    self.assertEqual(len(cad_result.localAA), len(self.protein.residues))
+
+    # model and reference are the same, we expect local CAD scores of 0.0
+    for score in cad_result.localAA.values():
+      self.assertEqual(score, 0.0)
+
+    # check whether this score is assigned to each residue as float property
+    for r in self.protein.residues:
+      self.assertTrue(r.HasProp("cad_classic"))
+      self.assertEqual(r.GetFloatProp("cad_classic"), 0.0)
+
+
+  def testCADVoronota(self):
+
+    try:
+      # all of the following need to be present
+      voronota_cadscore_path = settings.Locate("voronota-cadscore")
+      executable_path = settings.Locate("voronota")   
+    except:
+      print("Could not find CAD score voronota executables: ignoring unit tests")
+      return
+
+    cad_result = cadscore.CADScore(self.protein, self.protein, mode="voronota",
+                                   label="cad_voronota")
+
+    # model and reference are the same, we expect a global CAD score of 1
+    self.assertEqual(cad_result.globalAA, 1.0)
+
+    # one score per residue
+    self.assertEqual(len(cad_result.localAA), len(self.protein.residues))
+
+    # model and reference are the same, we expect local CAD scores of 1.0
+    for score in cad_result.localAA.values():
+      self.assertEqual(score, 1.0)
+
+    # check whether this score is assigned to each residue as float property
+    for r in self.protein.residues:
+      self.assertTrue(r.HasProp("cad_voronota"))
+      self.assertEqual(r.GetFloatProp("cad_voronota"), 1.0)
+ 
+
+if __name__ == "__main__":
+  testutils.RunTests()