fix tests

prody/tests/dynamics/test_anmd.py

@@ -14,89 +14,94 @@
 
 DATA = DATA_FILES['anmd']
 ENSEMBLE = PDBEnsemble(parseDatafile('anmd'))
+ENSEMBLE.setCoords(ENSEMBLE.getCoordsets()[2])
 
 class TestANMD(unittest.TestCase):
 
     def setUp(self):
-
-        from prody import runANMD
-        self.runANMD = runANMD
-        self.ATOMS = parseDatafile('1ubi')
+        if prody.PY3K:
+            from prody import runANMD
+            self.runANMD = runANMD
+            self.ATOMS = parseDatafile('1ubi')
 
     def testAnmdAtomsWrongType(self):
         """Test response to wrong type *atoms* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, 'nogood')
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, 'nogood')
 
     def testAnmdNumModesWrongType(self):
         """Test response to wrong type *num_modes* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, self.ATOMS, 'nogood')
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, self.ATOMS, 'nogood')
 
     def testAnmdRmsdWrongType(self):
         """Test response to wrong type *max_rmsd* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, self.ATOMS, max_rmsd='nogood')
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, self.ATOMS, max_rmsd='nogood')
 
     def testAnmdStepsWrongType(self):
         """Test response to wrong type *num_steps* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, self.ATOMS, num_steps='nogood')
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, self.ATOMS, num_steps='nogood')
 
     def testAnmdToleranceWrongType(self):
         """Test response to wrong type *tolerance* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, self.ATOMS, tolerance='nogood')
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, self.ATOMS, tolerance='nogood')
 
     def testAnmdSolventWrongType(self):
         """Test response to wrong type *solvent* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, self.ATOMS, solvent=1)
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, self.ATOMS, solvent=1)
 
     def testAnmdSolventWrongValue(self):
         """Test response to wrong value *solvent* argument."""
-
-        self.assertRaises(ValueError, self.runANMD, self.ATOMS, solvent='nogood')
+        if prody.PY3K:
+            self.assertRaises(ValueError, self.runANMD, self.ATOMS, solvent='nogood')
 
     def testAnmdFFWrongType(self):
         """Test response to wrong type *force_field* argument."""
-
-        self.assertRaises(TypeError, self.runANMD, self.ATOMS, force_field=1)
+        if prody.PY3K:
+            self.assertRaises(TypeError, self.runANMD, self.ATOMS, force_field=1)
 
     def testAnmdFFWrongValue(self):
         """Test response to wrong value *force_field* argument."""
-
-        self.assertRaises(ValueError, self.runANMD, self.ATOMS, force_field='nogood')
+        if prody.PY3K:
+            self.assertRaises(ValueError, self.runANMD, self.ATOMS, force_field='nogood')
 
 class TestAnmdResults(TestANMD):
 
     def testResults(self):
-        DEFAULT_RESULTS = runANMD(self.ATOMS)
-        ens1 = DEFAULT_RESULTS[0]
-
-        assert_equal(len(DEFAULT_RESULTS), 2,
-                     'runANMD with default parameters failed to give 2 ensembles')
-        assert_equal(len(ens1), DATA['models'],
-                     'runANMD with default parameters failed to give ensembles with 5 conformers')       
-
-        ens1.setCoords(ens1.getCoordsets()[2])
-        assert_allclose(ens1.getRMSDs(), ENSEMBLE.getRMSDs(), 
-                        rtol=1e-10, atol=0.1, # may not be so
-                        err_msg='runANMD with default parameters failed to give expected RMSDs')
-
-    def testNumModes3(self):
-        RESULTS = runANMD(self.ATOMS, num_modes=1)
-        assert_equal(len(RESULTS), 1,
-                     'runANMD with num_modes=1 failed to give 1 ensemble')
-
-        ens1 = RESULTS[0]
-        assert_equal(len(ens1), DATA['models'],
-                     'runANMD with num_modes=1 failed to give ensembles with 5 conformers')       
-
-        ens1.setCoords(ens1.getCoordsets()[2])
-        assert_allclose(ens1.getRMSDs(), ENSEMBLE.getRMSDs(), 
-                        rtol=1e-10, atol=0.1, # may not be so
-                        err_msg='runANMD with num_modes=1 failed to give expected RMSDs')
-
-if __name__ == '__main__' and prody.PY3K:
+        """Test results with default parameters"""
+        if prody.PY3K:
+            DEFAULT_RESULTS = runANMD(self.ATOMS)
+            ens1 = DEFAULT_RESULTS[0]
+
+            assert_equal(len(DEFAULT_RESULTS), 2,
+                        'runANMD with default parameters failed to give 2 ensembles')
+            assert_equal(len(ens1), DATA['models'],
+                        'runANMD with default parameters failed to give ensembles with 5 conformers')       
+
+            ens1.setCoords(ens1.getCoordsets()[2])
+            assert_allclose(ens1.getRMSDs(), ENSEMBLE.getRMSDs(), 
+                            rtol=1e-10, atol=0.1, # may not be so
+                            err_msg='runANMD with default parameters failed to give expected RMSDs')
+
+    def testResultsNumModes1(self):
+        """Test that num_modes=1 gives 1 ensemble"""
+        if prody.PY3K:
+            RESULTS = runANMD(self.ATOMS, num_modes=1)
+            assert_equal(len(RESULTS), 1,
+                        'runANMD with num_modes=1 failed to give 1 ensemble')
+
+            ens1 = RESULTS[0]
+            assert_equal(len(ens1), DATA['models'],
+                        'runANMD with num_modes=1 failed to give ensembles with 5 conformers')       
+
+            ens1.setCoords(ens1.getCoordsets()[2])
+            assert_allclose(ens1.getRMSDs(), ENSEMBLE.getRMSDs(), 
+                            rtol=1e-10, atol=0.1, # may not be so
+                            err_msg='runANMD with num_modes=1 failed to give expected RMSDs')
+
+if __name__ == '__main__':
     unittest.main()