update msms unit test

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)