Author: bugman
Date: Mon Jan 3 10:29:31 2011
New Revision: 12088
URL: http://svn.gna.org/viewcvs/relax?rev=12088&view=rev
Log:
Added a system test for reading the final results file from TEM-1.
This file is severely truncated, and is just to trigger a bug.
Added:
1.3/test_suite/shared_data/model_free/tem1_trunc.bz2 (with props)
Modified:
1.3/test_suite/system_tests/model_free.py
Added: 1.3/test_suite/shared_data/model_free/tem1_trunc.bz2
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/tem1_trunc.bz2?rev=12088&view=auto
==============================================================================
Binary file - no diff available.
Propchange: 1.3/test_suite/shared_data/model_free/tem1_trunc.bz2
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Modified: 1.3/test_suite/system_tests/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/model_free.py?rev=12088&r1=12087&r2=12088&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Mon Jan 3 10:29:31 2011
@@ -1613,6 +1613,153 @@
self.assertEqual(spin.relax_error, relax_error[i])
+ def test_read_results_1_2_tem1(self):
+ """Read the truncated relax 1.2 model-free results file for TEM-1."""
+
+ # Read the results.
+ self.interpreter.results.read(file='tem1_trunc',
dir=__main__.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'model_free')
+
+ # Debugging print out.
+ print(cdp)
+
+ # The spin specific data.
+ num = [24, 27]
+ name = ['ser', 'gln']
+ eqi = [None, 'mf_ext']
+ select = [False, True]
+ model = [None, 'm5']
+ params = [[], ['S2f','S2','ts']]
+ s2 = [None, 0.86578779694713515]
+ s2f = [None, 0.88618694421409949]
+ s2s = [None, 0.97698098871784322]
+ s2s_sim = [[None, None, None],
+ [0.95852080081635382, 0.97574415413309512,
0.97293450506144197]]
+ tf = [None, None]
+ ts = [None, 598.8142249659868e-12]
+ rex = [None, None]
+ r = [None, 1.0200000000000001e-10]
+ csa = [None, -0.00017199999999999998]
+ ri_labels = [[], ['R1', 'NOE', 'R1', 'R2', 'NOE', 'R1', 'R2', 'NOE']]
+ remap_table = [[], [0, 0, 1, 1, 1, 2, 2, 2]]
+ frq_labels = [[], ['800', '600', '500']]
+ frq = [[], [799744000.0, 599737000.0, 499719000.0]]
+ noe_r1_table = [[], [None, 0, None, None, 2, None, None, 5]]
+ num_frq = [None, 3]
+ num_ri = [None, 8]
+ relax_data = [[],
+ [0.6835, 0.81850000000000001, 0.98409999999999997, 16.5107,
0.79796699999999998, 1.3174999999999999, 15.381500000000001,
0.73046900000000003]]
+ relax_error = [[],
+ [0.026957200000000001, 0.025881000000000001, 0.0243073,
0.497137, 0.028663000000000001, 0.038550000000000001, 0.40883999999999998,
0.022016299999999999]]
+
+ # Misc tests.
+ self.assertEqual(cdp.pipe_type, 'mf')
+ self.assertEqual(cdp.hybrid_pipes, [])
+
+ # Diffusion tensor tests.
+ self.assertEqual(cdp.diff_tensor.type, 'ellipsoid')
+ self.assertEqual(cdp.diff_tensor.tm, 1.2682770910095516e-08)
+ self.assertEqual(cdp.diff_tensor.tm_err, 2.4053909822304126e-11)
+ self.assertEqual(cdp.diff_tensor.tm_sim[0], 1.2666656725867738e-08)
+ self.assertEqual(cdp.diff_tensor.tm_sim[1], 1.2689812011679408e-08)
+ self.assertEqual(cdp.diff_tensor.tm_sim[2], 1.2698266641804573e-08)
+
+ # Global minimisation statistic tests.
+ self.assertEqual(cdp.chi2, 935.13348627485448)
+ self.assertEqual(cdp.chi2_sim[0], 898.0981500197106)
+ self.assertEqual(cdp.chi2_sim[1], 904.11113814725172)
+ self.assertEqual(cdp.chi2_sim[2], 902.03890817023728)
+ self.assertEqual(cdp.iter, 1)
+ self.assertEqual(cdp.iter_sim[0], 23)
+ self.assertEqual(cdp.iter_sim[1], 30)
+ self.assertEqual(cdp.iter_sim[2], 16)
+ self.assertEqual(cdp.f_count, 21)
+ self.assertEqual(cdp.f_count_sim[0], 61)
+ self.assertEqual(cdp.f_count_sim[1], 501)
+ self.assertEqual(cdp.f_count_sim[2], 59)
+ self.assertEqual(cdp.g_count, 2)
+ self.assertEqual(cdp.g_count_sim[0], 27)
+ self.assertEqual(cdp.g_count_sim[1], 34)
+ self.assertEqual(cdp.g_count_sim[2], 20)
+ self.assertEqual(cdp.h_count, 1)
+ self.assertEqual(cdp.h_count_sim[0], 23)
+ self.assertEqual(cdp.h_count_sim[1], 30)
+ self.assertEqual(cdp.h_count_sim[2], 16)
+ self.assertEqual(cdp.warning, None)
+ self.assertEqual(cdp.warning_sim[0], None)
+ self.assertEqual(cdp.warning_sim[1], None)
+ self.assertEqual(cdp.warning_sim[2], None)
+
+ # Global relaxation data tests.
+ self.assertEqual(cdp.ri_labels,
['R1','NOE','R1','R2','NOE','R1','R2','NOE'])
+ self.assertEqual(cdp.remap_table, [0, 0, 1, 1, 1, 2, 2, 2])
+ self.assertEqual(cdp.frq_labels, ['800', '600', '500'])
+ self.assertEqual(cdp.frq, [799744000.0, 599737000.0, 499719000.0])
+ self.assertEqual(cdp.noe_r1_table, [None, 0, None, None, 2, None,
None, 5])
+ self.assertEqual(cdp.num_frq, 3)
+ self.assertEqual(cdp.num_ri, 8)
+
+ # Loop over the residues of the original data.
+ for i in xrange(len(cdp.mol[0].res)):
+ # Aliases
+ res = cdp.mol[0].res[i]
+ spin = cdp.mol[0].res[i].spin[0]
+
+ # Debugging print out.
+ print(res)
+ print(spin)
+
+ # Spin info tests.
+ self.assertEqual(res.num, num[i])
+ self.assertEqual(res.name, name[i])
+ self.assertEqual(spin.num, None)
+ self.assertEqual(spin.name, None)
+ self.assertEqual(spin.select, select[i])
+ self.assertEqual(spin.fixed, False)
+
+ # Structural info.
+ self.assertEqual(spin.heteronuc_type, '15N')
+ self.assertEqual(spin.proton_type, '1H')
+ self.assertEqual(spin.attached_proton, 'H')
+ #FIXME
+ #self.assertEqual(spin.nucleus, 'N')
+
+ # Model-free tests.
+ self.assertEqual(spin.model, model[i])
+ self.assertEqual(spin.equation, eqi[i])
+ self.assertEqual(spin.params, params[i])
+ self.assertEqual(spin.s2, s2[i])
+ self.assertEqual(spin.s2f, s2f[i])
+ self.assertEqual(spin.s2s, s2s[i])
+ self.assertEqual(spin.local_tm, None)
+ self.assertEqual(spin.te, None)
+ self.assertEqual(spin.tf, tf[i])
+ self.assertEqual(spin.ts, ts[i])
+ self.assertEqual(spin.rex, rex[i])
+ self.assertEqual(spin.r, r[i])
+ self.assertEqual(spin.csa, csa[i])
+ for j in range(3):
+ self.assertEqual(spin.s2s_sim[j], s2s_sim[i][j])
+
+ # Minimisation statistic tests.
+ self.assertEqual(spin.chi2, None)
+ self.assertEqual(spin.iter, None)
+ self.assertEqual(spin.f_count, None)
+ self.assertEqual(spin.g_count, None)
+ self.assertEqual(spin.h_count, None)
+ self.assertEqual(spin.warning, None)
+
+ # Relaxation data tests.
+ self.assertEqual(spin.ri_labels, ri_labels[i])
+ self.assertEqual(spin.remap_table, remap_table[i])
+ self.assertEqual(spin.frq_labels, frq_labels[i])
+ self.assertEqual(spin.frq, frq[i])
+ self.assertEqual(spin.noe_r1_table, noe_r1_table[i])
+ self.assertEqual(spin.num_frq, num_frq[i])
+ self.assertEqual(spin.num_ri, num_ri[i])
+ self.assertEqual(spin.relax_data, relax_data[i])
+ self.assertEqual(spin.relax_error, relax_error[i])
+
+
def test_read_results_1_3(self):
"""Read a relax 1.3 model-free results file using the user function
results.read()."""
r12088 - in /1.3/test_suite: shared_data/model_free/tem1_trunc.bz2 system_tests/model_free.py