diff --git a/modules/bindings/tests/test_msms.py b/modules/bindings/tests/test_msms.py index 61810be5576058d45cbe6b929052eb9522ca1531..5720372c050568f6097f6f55087c159ec2b34f17 100755 --- a/modules/bindings/tests/test_msms.py +++ b/modules/bindings/tests/test_msms.py @@ -7,20 +7,26 @@ class TestMSMSBindings(unittest.TestCase): def setUp(self): self.protein = io.LoadEntity("testfiles/testprotein.pdb") - self.num_tri=45360 - self.num_vert=22670 - self.ases=19336.730 - self.asas=21179.932 + + self.num_tri=111546 + self.num_vert=55762 + self.ases=20051.928 + self.asas=21574.324 def testCalculateSurface(self): - surf=msms.CalculateSurface(self.protein, msms_env='MSMSSERVER')[0] + 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') + 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)