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Commit a628802a authored by Tobias Schmidt's avatar Tobias Schmidt
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update msms unit test

parent bd6ff2d2
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...@@ -7,20 +7,26 @@ class TestMSMSBindings(unittest.TestCase): ...@@ -7,20 +7,26 @@ class TestMSMSBindings(unittest.TestCase):
def setUp(self): def setUp(self):
self.protein = io.LoadEntity("testfiles/testprotein.pdb") self.protein = io.LoadEntity("testfiles/testprotein.pdb")
self.num_tri=45360
self.num_vert=22670 self.num_tri=111546
self.ases=19336.730 self.num_vert=55762
self.asas=21179.932 self.ases=20051.928
self.asas=21574.324
def testCalculateSurface(self): 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()) \ assert self.num_vert==len(surf.GetVertexIDList()) \
and self.num_tri==len(surf.GetTriIDList()), \ 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) "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): def testCalculateSurfaceAres(self):
(msms_ases, msms_asas)=msms.CalculateSurfaceArea(self.protein, \ (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], \ 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) "SASA (%f) or SESA (%f) do not match precalculated values (%f/%f)"%(msms_asas[0],msms_ases[0],self.asas,self.ases)
......
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