Author: bugman
Date: Mon Jan 3 11:10:21 2011
New Revision: 12090
URL: http://svn.gna.org/viewcvs/relax?rev=12090&view=rev
Log:
The Mf.test_read_results_1_2_tem1 system test is now checking all of the
model-free data correctly.
Modified:
1.3/test_suite/system_tests/model_free.py
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=12090&r1=12089&r2=12090&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Mon Jan 3 11:10:21 2011
@@ -1622,34 +1622,53 @@
# 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]
+ num = [26, 27, 29, 30, 31, 32, 33, 34]
+ name = ['His', 'Pro', 'Thr', 'Leu', 'Val', 'Lys', 'Val', 'Lys']
+ eqi = [None, None, None, 'mf_ext', 'mf_orig', 'mf_orig', None,
'mf_orig']
+ select = [False, False, False, True, True, True, False, True]
+ model = [None, None, None, 'm5', 'm2', 'm1', None, 'm1']
+ params = [None, None, None, ['S2f','S2','ts'], ['S2', 'te'], ['S2'],
None, ['S2']]
+ s2 = [None, None, None, 0.85674161305142216, 0.89462664243726608,
0.90201790111143165, None, 0.92099297347361675]
+ s2f = [None, None, None, 0.88220054271390302, None, None, None, None]
+ s2s = [None, None, None, 0.97114156200339452, None, None, None, None]
+ te = [None, None, None, None, 43.262426916926735*1e-12, None, None,
None]
+ tf = [None, None, None, None, None, None, None, None]
+ ts = [None, None, None, 2385.912514843546*1e-12, None, None, None,
None]
+ rex = [None, None, None, None, None, None, None, None]
+ r = [None, None, None, 1.0200000000000001e-10,
1.0200000000000001e-10, 1.0200000000000001e-10, None, 1.0200000000000001e-10]
+ csa = [None, None, None, -0.00017199999999999998,
-0.00017199999999999998, -0.00017199999999999998, None,
-0.00017199999999999998]
+ ri_labels = [[], [], [],
['R1','R2','R1','R2','NOE','R1','R2','NOE'],
['R1','R2','R1','R2','NOE','R1','R2','NOE'],
['R1','R2','R1','R2','NOE','R1','R2','NOE'], [],
['R1','R2','R1','R2','NOE','R1','R2','NOE']]
+ remap_table = [[], [], [], [0, 0, 1, 1, 1, 2, 2, 2], [0, 0, 1, 1, 1,
2, 2, 2], [0, 0, 1, 1, 1, 2, 2, 2], [], [0, 0, 1, 1, 1, 2, 2, 2]]
+ frq_labels = [[], [], [], ['800', '600', '500'], ['800', '600',
'500'], ['800', '600', '500'], [], ['800', '600', '500']]
+ frq = [[], [], [], [799812000.0, 599739000.0, 499827000.0],
[799812000.0, 599739000.0, 499827000.0], [799812000.0, 599739000.0,
499827000.0], [], [799812000.0, 599739000.0, 499827000.0]]
+ noe_r1_table = [[], [], [], [None, None, None, None, 2, None, None,
5], [None, None, None, None, 2, None, None, 5], [None, None, None, None, 2,
None, None, 5], [], [None, None, None, None, 2, None, None, 5]]
+ num_frq = [None, None, None, 3, 3, 3, None, 3]
+ num_ri = [None, None, None, 8, 8, 8, None, 8]
relax_data = [[],
- [0.6835, 0.81850000000000001, 0.98409999999999997, 16.5107,
0.79796699999999998, 1.3174999999999999, 15.381500000000001,
0.73046900000000003]]
+ [],
+ [],
+ [0.75680000000000003, 18.797999999999998, 1.0747,
16.477, 0.86873100000000003, 1.2625999999999999, 15.3367,
0.77803197999999996],
+ [0.75019999999999998, 19.201599999999999,
1.0617000000000001, 17.652899999999999, 0.73757200000000001, 1.3165, 15.949,
0.72442474000000001],
+ [0.75860000000000005, 19.303799999999999, 1.0605,
16.593699999999998, 0.79137500000000005, 1.3425, 15.327199999999999,
0.83449132000000004],
+ [],
+ [0.71919999999999995, 20.165400000000002, 1.0729,
17.291899999999998, 0.80444599999999999, 1.2971999999999999, 15.9963,
0.73164684999999996]]
relax_error = [[],
- [0.026957200000000001, 0.025881000000000001, 0.0243073,
0.497137, 0.028663000000000001, 0.038550000000000001, 0.40883999999999998,
0.022016299999999999]]
+ [],
+ [],
+ [0.028001600000000001, 0.21729999999999999,
0.031166300000000001, 0.44487900000000002, 0.043210699999999998,
0.054291800000000001, 0.69015199999999999, 0.038901600000000001],
+ [0.028899999999999999, 0.25640000000000002,
0.030789299999999999, 0.476628, 0.036686799999999999, 0.0566095,
0.71770500000000004, 0.036221200000000002],
+ [0.033399999999999999, 0.2233, 0.030754500000000001,
0.44802999999999998, 0.039363000000000002, 0.057727500000000001, 0.689724,
0.041724600000000001],
+ [],
+ [0.027699999999999999, 0.52810000000000001,
0.031399999999999997, 0.46688099999999999, 0.040013100000000003,
0.055779599999999999, 0.71983399999999997, 0.036582299999999998]]
+
+ chi2 = [None, None, None, 7.9383923597292441, 10.93852890925343,
3.1931459495488084, None, 8.3598891989018611]
+ iter = [None, None, None, 55, 10, 3, None, 3]
+ f_count = [None, None, None, 170, 148, 10, None, 10]
+ g_count = [None, None, None, 60, 14, 6, None, 6]
+ h_count = [None, None, None, 55, 10, 3, None, 3]
# Misc tests.
self.assertEqual(cdp.pipe_type, 'mf')
@@ -1657,44 +1676,19 @@
# 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)
+ self.assertEqual(cdp.diff_tensor.tm, 1.2526607261882971e-08)
+ self.assertEqual(cdp.diff_tensor.Da, 2784606.8835473624)
+ self.assertEqual(cdp.diff_tensor.Dr, 0.097243698709517518)
+ self.assertEqual(cdp.diff_tensor.alpha, 48.852555276419558 / 360.0 *
2.0 * pi)
+ self.assertEqual(cdp.diff_tensor.beta, 9.7876096346750447 / 360.0 *
2.0 * pi)
+ self.assertEqual(cdp.diff_tensor.gamma, 42.15815798778408 / 360.0 *
2.0 * pi)
# Global relaxation data tests.
- self.assertEqual(cdp.ri_labels,
['R1','NOE','R1','R2','NOE','R1','R2','NOE'])
+ self.assertEqual(cdp.ri_labels,
['R1','R2','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.frq, [799812000.0, 599739000.0, 499827000.0])
+ self.assertEqual(cdp.noe_r1_table, [None, None, None, None, 2, None,
None, 5])
self.assertEqual(cdp.num_frq, 3)
self.assertEqual(cdp.num_ri, 8)
@@ -1731,21 +1725,19 @@
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.te, te[i])
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.chi2, chi2[i])
+ self.assertEqual(spin.iter, iter[i])
+ self.assertEqual(spin.f_count, f_count[i])
+ self.assertEqual(spin.g_count, g_count[i])
+ self.assertEqual(spin.h_count, h_count[i])
self.assertEqual(spin.warning, None)
# Relaxation data tests.
r12090 - /1.3/test_suite/system_tests/model_free.py