diff --git a/modules/bindings/tests/test_msms.py b/modules/bindings/tests/test_msms.py index d0cc2c42e7ee510c3c2637afb52662191c6ba0d2..e4320a87811c82a9520beeac46a846538603e230 100755 --- a/modules/bindings/tests/test_msms.py +++ b/modules/bindings/tests/test_msms.py @@ -12,24 +12,32 @@ class TestMSMSBindings(unittest.TestCase): self.num_vert=55762 self.ases=20051.928 self.asas=21574.324 + self.volume=60229.848 def testCalculateSurface(self): surf=msms.CalculateSurface(self.protein, msms_env='MSMSSERVER', density=3, - radius=1.4)[0] - assert self.num_vert==len(surf.GetVertexIDList()) \ - and self.num_tri==len(surf.GetTriIDList()), \ - "Number of surface vertices (%i) or triangles (%i) do not match precalculated values (%i/%i)"%(len(surf.GetVertexIDList()),len(surf.GetTriIDList()),self.num_vert,self.num_tri) - - def testCalculateSurfaceAres(self): - (msms_ases, msms_asas)=msms.CalculateSurfaceArea(self.protein, \ - msms_env='MSMSSERVER', - density=3, - radius=1.4) - assert self.ases==msms_ases[0] and self.asas==msms_asas[0], \ - "SASA (%f) or SESA (%f) do not match precalculated values (%f/%f)"%(msms_asas[0],msms_ases[0],self.asas,self.ases) + radius=1.4, + attach_asa="asa", + attach_esa="esa")[0] + self.assertEqual(self.num_vert, len(surf.GetVertexIDList())) + self.assertEqual(self.num_tri, len(surf.GetTriIDList())) + + def testCalculateSurfaceArea(self): + (msms_ases, msms_asas)=msms.CalculateSurfaceArea(self.protein, \ + msms_env='MSMSSERVER', + density=3, + radius=1.4) + self.assertEqual(self.ases, msms_ases[0]) + self.assertEqual(self.asas, msms_asas[0]) + def testCalculateSurfaceVolume(self): + volume=msms.CalculateSurfaceVolume(self.protein, \ + msms_env='MSMSSERVER', + density=3, + radius=1.4) + self.assertEqual(self.volume, volume) if __name__ == "__main__": # test if msms package is available on system, otherwise ignore tests