Author: bugman
Date: Thu Sep 3 18:31:23 2009
New Revision: 9459
URL: http://svn.gna.org/viewcvs/relax?rev=9459&view=rev
Log:
Added another rigid frame order system test.
Added:
1.3/test_suite/system_tests/scripts/frame_order/opt_rigid_rand_rot.py
1.3/test_suite/system_tests/scripts/frame_order/tensors_rigid_rand_rot.py
Modified:
1.3/test_suite/system_tests/frame_order.py
Modified: 1.3/test_suite/system_tests/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/frame_order.py?rev=9459&r1=9458&r2=9459&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/frame_order.py (original)
+++ 1.3/test_suite/system_tests/frame_order.py Thu Sep 3 18:31:23 2009
@@ -121,3 +121,17 @@
self.assertEqual(cdp.alpha, 0.0)
self.assertEqual(cdp.beta, 0.0)
self.assertEqual(cdp.gamma, 0.0)
+
+
+ def test_opt_rigid_rand_rot(self):
+ """Test the 'rigid' model for randomly rotated tensors with no
motion."""
+
+ # Execute the script.
+ self.relax.interpreter.run(script_file=sys.path[-1] +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'opt_rigid_rand_rot.py')
+
+ # Test the values.
+ self.assertEqual(cdp.iter, 193)
+ self.assertAlmostEqual(cdp.chi2, 1.3670707561144306e-25)
+ self.assertAlmostEqual(cdp.alpha, 4.3547496410004598)
+ self.assertAlmostEqual(cdp.beta, 2.5615754007366123)
+ self.assertAlmostEqual(cdp.gamma, 2.4926381574781562)
Added: 1.3/test_suite/system_tests/scripts/frame_order/opt_rigid_rand_rot.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/frame_order/opt_rigid_rand_rot.py?rev=9459&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/frame_order/opt_rigid_rand_rot.py
(added)
+++ 1.3/test_suite/system_tests/scripts/frame_order/opt_rigid_rand_rot.py Thu
Sep 3 18:31:23 2009
@@ -1,0 +1,27 @@
+# Python module imports.
+from os import sep
+import sys
+
+
+# Create the data pipe.
+pipe.create(pipe_name='rigid', pipe_type='frame order')
+
+# Load the tensors.
+script(sys.path[-1] +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'tensors_rigid_rand_rot.py')
+
+# The tensor reductions.
+for i in range(10):
+ align_tensor.reduction(full_tensor='a '+repr(i), red_tensor='b '+repr(i))
+
+# Select the model.
+frame_order.select_model('rigid')
+
+# Set the reference domain.
+frame_order.ref_domain('a')
+
+# Optimise.
+grid_search(inc=4)
+minimise('simplex', constraints=False)
+
+# Write the results.
+results.write('results_rigid', dir=None, force=True)
Added:
1.3/test_suite/system_tests/scripts/frame_order/tensors_rigid_rand_rot.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/frame_order/tensors_rigid_rand_rot.py?rev=9459&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/frame_order/tensors_rigid_rand_rot.py
(added)
+++ 1.3/test_suite/system_tests/scripts/frame_order/tensors_rigid_rand_rot.py
Thu Sep 3 18:31:23 2009
@@ -1,0 +1,92 @@
+# Random rotation matrix:
+# [[ 0.33282568 -0.83581125 0.43663098]
+# [-0.92326661 -0.19462612 0.33120905]
+# [-0.19184846 -0.51336169 -0.83645319]]
+# Euler angles:
+# alpha: 4.354749641
+# beta: 2.56157540074
+# gamma: 2.49263815748
+
+
+# The error value.
+error = 1.4741121114678945e-05
+
+# Load tensor 0.
+align_tensor.init(tensor='a 0', params=(0.00014221982216882766,
-0.00014454300156652134, -0.00070779621164871397, -0.00060161949408277324,
0.00020200800707295083), param_types=0)
+align_tensor.init(tensor='b 0', params=(-1.3288330878574132e-05,
0.00020354043164217626, -0.00046409902800134087, 0.0002493202418302213,
-0.00077964218698160488), param_types=0)
+align_tensor.init(tensor='a 0', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 0', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 0', domain='a')
+align_tensor.set_domain(tensor='b 0', domain='b')
+
+# Load tensor 1.
+align_tensor.init(tensor='a 1', params=(-0.00014307694949297205,
-0.00039671919293883539, -0.00024724524395487659, 0.00031948292975139144,
0.00018868359624777637), param_types=0)
+align_tensor.init(tensor='b 1', params=(-9.738292410013338e-05,
-0.00038634774864149617, -0.00027912458757344276, -0.00038171766743202567,
-0.00011588335825493787), param_types=0)
+align_tensor.init(tensor='a 1', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 1', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 1', domain='a')
+align_tensor.set_domain(tensor='b 1', domain='b')
+
+# Load tensor 2.
+align_tensor.init(tensor='a 2', params=(-0.00022967898444150887,
-0.00027171643813494106, -0.00021961563147411279, 0.00010337393266477703,
0.00029030226175831515), param_types=0)
+align_tensor.init(tensor='b 2', params=(-0.00017932499024246612,
-0.00033064833984871618, -0.00019167049464976276, -0.00018228662361670689,
-0.00024786515322241842), param_types=0)
+align_tensor.init(tensor='a 2', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 2', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 2', domain='a')
+align_tensor.set_domain(tensor='b 2', domain='b')
+
+# Load tensor 3.
+align_tensor.init(tensor='a 3', params=(0.00043690692358615301,
-0.00034379559287467062, -0.00019359695171683388, 0.00030194133983804048,
-6.314162250164486e-05), param_types=0)
+align_tensor.init(tensor='b 3', params=(3.2029991098699158e-05,
0.0001030927713217096, -0.00040609134800855906, -0.00027871118513542376,
0.00018429705265751148), param_types=0)
+align_tensor.init(tensor='a 3', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 3', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 3', domain='a')
+align_tensor.set_domain(tensor='b 3', domain='b')
+
+# Load tensor 4.
+align_tensor.init(tensor='a 4', params=(-0.00026249527958822807,
0.00073561736796410628, 6.3975419225898133e-05, 6.2788017118057252e-05,
0.00020119758245770023), param_types=0)
+align_tensor.init(tensor='b 4', params=(0.00023041655343338213,
-0.00028914097123516663, 8.5942868106736884e-05, 0.00057733961469646491,
0.00023383246814246303), param_types=0)
+align_tensor.init(tensor='a 4', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 4', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 4', domain='a')
+align_tensor.set_domain(tensor='b 4', domain='b')
+
+# Load tensor 5.
+align_tensor.init(tensor='a 5', params=(0.00048180707211229368,
-0.00033930112217225942, 0.00011094068795736053, 0.00070350646902989675,
0.00037537667271407197), param_types=0)
+align_tensor.init(tensor='b 5', params=(-0.00034205987160777676,
-5.6563966889313711e-05, -0.00048729767346789097, -0.00020195965056872761,
0.00064352392049120096), param_types=0)
+align_tensor.init(tensor='a 5', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 5', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 5', domain='a')
+align_tensor.set_domain(tensor='b 5', domain='b')
+
+# Load tensor 6.
+align_tensor.init(tensor='a 6', params=(0.00035672066304092451,
-0.00026838578790208884, -0.00016936140664230585, 0.00017187371551506447,
-0.00030579015509609098), param_types=0)
+align_tensor.init(tensor='b 6', params=(0.00020255575866227554,
0.00015766165657592193, -0.00022547338964377635, -0.00031137881231040781,
9.8269840241030186e-05), param_types=0)
+align_tensor.init(tensor='a 6', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 6', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 6', domain='a')
+align_tensor.set_domain(tensor='b 6', domain='b')
+
+# Load tensor 7.
+align_tensor.init(tensor='a 7', params=(0.00017061308478202151,
-0.00076455273118810501, -0.00052048809712606505, 0.00049258369866413392,
-0.00013905141064073534), param_types=0)
+align_tensor.init(tensor='b 7', params=(0.00013226613079678079,
-0.00028875805425577231, -0.00055280116463899331, -0.00079483102252618661,
-0.00012673098706816532), param_types=0)
+align_tensor.init(tensor='a 7', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 7', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 7', domain='a')
+align_tensor.set_domain(tensor='b 7', domain='b')
+
+# Load tensor 8.
+align_tensor.init(tensor='a 8', params=(-0.00022193220790426714,
-0.00090073235703922686, 0.00050867766236886724, 0.00028215012727179065,
0.0002562167583736733), param_types=0)
+align_tensor.init(tensor='b 8', params=(-0.00082779604132576475,
-0.0001229250183977039, 0.00026827297822125086, -0.00076816617763492308,
1.787549543771558e-05), param_types=0)
+align_tensor.init(tensor='a 8', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 8', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 8', domain='a')
+align_tensor.set_domain(tensor='b 8', domain='b')
+
+# Load tensor 9.
+align_tensor.init(tensor='a 9', params=(0.00037091020965736575,
-0.00012230875848954012, -0.00016247713611487416, -0.00042725170061841107,
9.0103851318397519e-05), param_types=0)
+align_tensor.init(tensor='b 9', params=(-0.00019129846420341554,
0.00047556140822968502, -0.0001921404751338773, 0.00021386940177866865,
-0.00026418197641736997), param_types=0)
+align_tensor.init(tensor='a 9', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.init(tensor='b 9', params=(error, error, error, error, error),
param_types=0, errors=True)
+align_tensor.set_domain(tensor='a 9', domain='a')
+align_tensor.set_domain(tensor='b 9', domain='b')
r9459 - in /1.3/test_suite/system_tests: ./ scripts/frame_order/