From 09d0cb6621017db9f67bd5b1494e4ef67d54e7a1 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Fri, 22 Oct 2010 14:19:52 +0200
Subject: [PATCH] update msms unit test
---
modules/bindings/tests/test_msms.py | 18 ++++++++++++------
1 file changed, 12 insertions(+), 6 deletions(-)
diff --git a/modules/bindings/tests/test_msms.py b/modules/bindings/tests/test_msms.py
index 61810be55..5720372c0 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)
--
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