Author: bugman
Date: Mon Apr 21 14:02:54 2008
New Revision: 5912
URL: http://svn.gna.org/viewcvs/relax?rev=5912&view=rev
Log:
Added many checks to the angles calculation system test.
Modified:
1.3/test_suite/system_tests/angles.py
Modified: 1.3/test_suite/system_tests/angles.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/angles.py?rev=5912&r1=5911&r2=5912&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/angles.py (original)
+++ 1.3/test_suite/system_tests/angles.py Mon Apr 21 14:02:54 2008
@@ -21,6 +21,7 @@
###############################################################################
# Python module imports.
+from numpy import fromstring
from unittest import TestCase
# relax module imports.
@@ -48,3 +49,62 @@
# Execute the script.
self.relax.interpreter.run(script_file='test_suite/system_tests/scripts/angles.py')
+
+ # Alias the current data pipe.
+ cdp = relax_data_store[relax_data_store.current_pipe]
+
+ # Res info.
+ res_name = ['GLY', 'PRO', 'LEU', 'GLY', 'SER', 'MET', 'ASP', 'SER',
'PRO', 'PRO', 'GLU', 'GLY', 'TYR', 'ARG', 'ARG']
+ spin_num = [1, 11, 28, 51, 59, 71, 91, 104, 116, 133, 150, 167,
None, None, None]
+ spin_name = ['N']*12 + [None]*3
+ attached_protons = [None, None, 'H', 'H', 'H', 'H', 'H', 'H', None,
None, 'H', 'H', None, None, None]
+ xh_vects = [
+ None,
+ None,
+
fromstring('\xf8s\xf3<\xec,\xda?\x01\xb4\xea\xdc\xa8\xc8\xe9\xbf\x94~dBlj\xdb?'),
+
fromstring('\xd6I\x05\xbe57\xbd\xbf\x90\x96\xc8\x86B\xa9\xef\xbf\xdfp\x96\xa7\x85\xf4\xb6\xbf'),
+
fromstring('\xe3\xdds\x90O\xb0\x90\xbf%\xccH\xdf\xe49\xef\xbf\xf1\xb6\x81\x05\xc5\xe6\xcb?'),
+
fromstring('\x8d\xbd5x9a\xd0\xbf\xa2,\xdc\x89\x8f\xbc\xee\xbf\x8f\xb7_\x143\xee\xbb\xbf'),
+
fromstring('\x03\xa2\x0f4+\x86\xed?(Y\xf1\xcc&a\xd8?\x0c\xb6!g\xe1\xee\xae?'),
+
fromstring('\xe3\xee?\x82\x17\xa5\xed?\xa4\xa6\x01\x07\xa2\x05\xd2??\xd8\xd0\xba\xde\xfe\xcf?'),
+ None,
+ None,
+
fromstring('u\xff\xd6\xe1\xde?\xea?\x9a1\xbf\x1b&@\xe2?g\xd5\xf0\xb8\x9b\xf0\xa5\xbf'),
+
fromstring('\x0f\x95|\\\xd1\x97\xcc\xbfC0\xf2\xe9\xa3\xc1\xa1\xbf\xa7\xb1H9\xf0+\xef\xbf'),
+ None,
+ None,
+ None,
+ ]
+ alpha = [None, None, 2.8102691247870459, 2.6063738282640672,
2.9263088853837358, 2.5181004004450211, 1.3361463581932049,
1.5031623128368377, None, None, 1.0968465542222101, 1.1932423104331247, None,
None, None]
+
+ # Molecule checks.
+ self.assertEqual(len(cdp.mol), 1)
+ self.assertEqual(cdp.mol[0].name, None)
+ self.assertEqual(len(cdp.mol[0].res), 165)
+
+ # Checks for the first 15 residues.
+ for i in xrange(15):
+ # Check the residue and spin info.
+ self.assertEqual(cdp.mol[0].res[i].num, i+1)
+ self.assertEqual(cdp.mol[0].res[i].name, res_name[i])
+ self.assertEqual(len(cdp.mol[0].res[i].spin), 1)
+ self.assertEqual(cdp.mol[0].res[i].spin[0].num, spin_num[i])
+ self.assertEqual(cdp.mol[0].res[i].spin[0].name, spin_name[i])
+
+ # Angles have been calculated.
+ if hasattr(cdp.mol[0].res[i].spin[0], 'attached_proton'):
+ # The attached proton.
+ self.assertEqual(cdp.mol[0].res[i].spin[0].attached_proton,
attached_protons[i])
+
+ # The XH vector.
+ for j in xrange(3):
+ self.assertEqual(cdp.mol[0].res[i].spin[0].xh_vect[j],
xh_vects[i][j])
+
+ # Check the alpha angles.
+ self.assertEqual(cdp.mol[0].res[i].spin[0].alpha, alpha[i])
+
+ # No angles calculated.
+ else:
+ self.assertEqual(attached_protons[i], None)
+ self.assert_(not hasattr(cdp.mol[0].res[i].spin[0],
'xh_vect'))
+ self.assert_(not hasattr(cdp.mol[0].res[i].spin[0], 'alpha'))
r5912 - /1.3/test_suite/system_tests/angles.py