Author: bugman
Date: Tue Jul 21 15:09:18 2009
New Revision: 9251
URL: http://svn.gna.org/viewcvs/relax?rev=9251&view=rev
Log:
Added some MC simulation data and errors for the diffusion tensor system
tests.
Modified:
1.3/test_suite/system_tests/diffusion_tensor.py
Modified: 1.3/test_suite/system_tests/diffusion_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/diffusion_tensor.py?rev=9251&r1=9250&r2=9251&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/diffusion_tensor.py (original)
+++ 1.3/test_suite/system_tests/diffusion_tensor.py Tue Jul 21 15:09:18 2009
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2006-2008 Edward d'Auvergne
#
+# Copyright (C) 2006-2009 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -27,6 +27,7 @@
# relax module imports.
from data import Relax_data_store; ds = Relax_data_store()
+from generic_fns.pipes import get_pipe
from tempfile import mktemp
@@ -52,7 +53,7 @@
self.relax.interpreter._Pipe.switch('spheroid')
self.relax.interpreter._Structure.read_pdb(file='Ap4Aase_res1-12.pdb',
dir=sys.path[-1] + '/test_suite/shared_data/structures', read_model=1)
self.relax.interpreter._Sequence.read(file='Ap4Aase.seq',
dir=sys.path[-1] + '/test_suite/shared_data/')
- self.relax.interpreter._Diffusion_tensor.init((2e-8, 1.3, 60-360,
290), param_types=2, spheroid_type='prolate', fixed=True)
+
self.relax.interpreter._Diffusion_tensor.init((3.5457744201817697e-09,
-10027622.7828162, 1.6721590102675075, 2.7163466955672457),
angle_units='rad', spheroid_type='oblate', fixed=True)
self.tmpfile_spheroid = mktemp()
# Ellipsoid tensor initialization.
@@ -61,6 +62,36 @@
self.relax.interpreter._Sequence.read(file='Ap4Aase.seq',
dir=sys.path[-1] + '/test_suite/shared_data/')
self.relax.interpreter._Diffusion_tensor.init((9e-8, 5e6, 0.3,
60+360, 290, 100), fixed=False)
self.tmpfile_ellipsoid = mktemp()
+
+ # Some fake MC simulations (for the spheroid).
+ self.relax.interpreter._Pipe.switch('sphere')
+ cdp = get_pipe()
+ cdp.diff_tensor.tm_err = 10e-11
+ cdp.diff_tensor.tm_sim = [8.98e-8, 8.99e-8, 9.00e-8, 9.01e-8,
9.02e-8]
+
+
+ # Some fake MC simulations (for the spheroid).
+ self.relax.interpreter._Pipe.switch('spheroid')
+ cdp = get_pipe()
+ cdp.diff_tensor.tm_err = 1.7695846045376088e-11
+ cdp.diff_tensor.tm_sim = [3.5314969337e-09, 3.56919594167e-09,
3.52348845053e-09, 3.54505145128e-09, 3.5502948504e-09]
+ cdp.diff_tensor.Da_err = 765986.42128728074
+ cdp.diff_tensor.Da_sim = [-10090112.175, -9922709.9518,
-10118143.631, -10016815.789, -10009684.028]
+ cdp.diff_tensor.theta_err = 0.00068021155978203692
+ cdp.diff_tensor.theta_sim = [1.67256128318, 1.67099947873,
1.67255937685, 1.67210656881, 1.6715284024]
+ cdp.diff_tensor.phi_err = 0.00078453847526795194
+ cdp.diff_tensor.phi_sim = [2.71811219172, 2.7177223339,
2.71817620501, 2.71783544462, 2.71625856632]
+
+
+ # Some fake MC simulations (for the ellipsoid).
+ self.relax.interpreter._Pipe.switch('ellipsoid')
+ cdp = get_pipe()
+ cdp.diff_tensor.tm_sim = [8.98e-8, 8.99e-8, 9.00e-8, 9.01e-8,
9.02e-8]
+ cdp.diff_tensor.Da_sim = [5.02e6, 5.01e6, 5.00e6, 4.99e6, 4.98e6]
+ cdp.diff_tensor.Dr_sim = [0.28, 0.29, 0.3, 0.31, 0.32]
+ cdp.diff_tensor.alpha_sim = [60.2, 60.1, 60.0, 59.9, 59.8]
+ cdp.diff_tensor.beta_sim = [290.2, 290.1, 290.0, 289.9, 289.8]
+ cdp.diff_tensor.gamma_sim = [100.2, 100.1, 100.0, 99.9, 99.8]
def tearDown(self):
r9251 - /1.3/test_suite/system_tests/diffusion_tensor.py