From ff2ca6411a1a40c041a3ef50ed6d1c3fed244baf Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 20 Nov 2019 11:39:13 +0100
Subject: [PATCH] increase test coverage of msms binding
---
modules/bindings/tests/test_msms.py | 32 ++++++++++++++++++-----------
1 file changed, 20 insertions(+), 12 deletions(-)
diff --git a/modules/bindings/tests/test_msms.py b/modules/bindings/tests/test_msms.py
index d0cc2c42e..e4320a878 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
--
GitLab