Seb,
At a later date - i.e. when you come to this part - we should have a
discussion as to whether the maths functions should be written in C or
in Python.
Regards,
Edward
On Tue, Jan 6, 2009 at 10:46 PM, <sebastien.morin.1@xxxxxxxxx> wrote:
Author: semor
Date: Tue Jan 6 22:46:44 2009
New Revision: 8248
URL: http://svn.gna.org/viewcvs/relax?rev=8248&view=rev
Log:
Started to implement relaxation dispersion system tests.
Modified:
branches/relax_disp/test_suite/system_tests/relax_disp.py
Modified: branches/relax_disp/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/relax_disp.py?rev=8248&r1=8247&r2=8248&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Tue Jan 6
22:46:44 2009
@@ -1,6 +1,7 @@
###############################################################################
#
#
# Copyright (C) 2006-2008 Edward d'Auvergne
#
+# Copyright (C) 2009 Sebastien
#
#
#
# This file is part of the program relax.
#
#
#
@@ -34,14 +35,14 @@
from generic_fns import pipes
-class Relax_fit(TestCase):
- """Class for testing various aspects specific to relaxation
curve-fitting."""
+class Relax_disp(TestCase):
+ """Class for testing various aspects specific to relaxation
dispersion curve-fitting."""
def setUp(self):
"""Set up for all the functional tests."""
# Create the data pipe.
- self.relax.interpreter._Pipe.create('mf', 'mf')
+ self.relax.interpreter._Pipe.create('relax_disp', 'relax_disp')
# Create a temporary directory for dumping files.
ds.tmpdir = mkdtemp()
@@ -58,77 +59,8 @@
ds.__reset__()
- def test_bug_12670_12679(self):
- """Test the relaxation curve fitting, replicating bug #12670 and
bug #12679."""
+ def test_curve_fitting(self):
+ """Test the relaxation dispersion curve fitting C modules."""
# Execute the script.
- self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/1UBQ_relax_fit.py')
-
- # Open the intensities.agr file.
- file = open(ds.tmpdir + sep + 'intensities.agr')
- lines = file.readlines()
- file.close()
-
- # Split up the lines.
- for i in xrange(len(lines)):
- lines[i] = split(lines[i])
-
- # Check some of the Grace data.
- self.assertEqual(len(lines[23]), 2)
- self.assertEqual(lines[23][0], '0.004')
- self.assertEqual(lines[23][1], '487178.0')
-
-
- def test_curve_fitting(self):
- """Test the relaxation curve fitting C modules."""
-
- # Execute the script.
- self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/relax_fit.py')
-
-
- def test_read_sparky(self):
- """The Sparky peak height loading test."""
-
- # Load the original state.
-
self.relax.interpreter._State.load(state='basic_heights_T2_ncyc1',
dir_name=sys.path[-1] + '/test_suite/shared_data/saved_states')
-
- # Create a new data pipe for the new data.
- self.relax.interpreter._Pipe.create('new', 'relax_fit')
-
- # Load the Lupin Ap4Aase sequence.
- self.relax.interpreter._Sequence.read(file="Ap4Aase.seq",
dir=sys.path[-1] + "/test_suite/shared_data")
-
- # Name the spins so they can be matched to the assignments.
- self.relax.interpreter._Spin.name(name='N')
-
- # Read the peak heights.
-
self.relax.interpreter._Spectrum.read_intensities(file="T2_ncyc1_ave.list",
dir=sys.path[-1] + "/test_suite/shared_data/curve_fitting",
spectrum_id='0.0176')
-
-
- # Test the integrity of the data.
- #################################
-
- # Get the data pipes.
- dp_new = pipes.get_pipe('new')
- dp_rx = pipes.get_pipe('rx')
-
- # Loop over the spins of the original data.
- for mol_index, res_index, spin_index in spin_index_loop():
- # Alias the spin containers.
- new_spin =
dp_new.mol[mol_index].res[res_index].spin[spin_index]
- orig_spin =
dp_rx.mol[mol_index].res[res_index].spin[spin_index]
-
- # Check the sequence info.
- self.assertEqual(dp_new.mol[mol_index].name,
dp_rx.mol[mol_index].name)
- self.assertEqual(dp_new.mol[mol_index].res[res_index].num,
dp_rx.mol[mol_index].res[res_index].num)
- self.assertEqual(dp_new.mol[mol_index].res[res_index].name,
dp_rx.mol[mol_index].res[res_index].name)
- self.assertEqual(new_spin.num, orig_spin.num)
- self.assertEqual(new_spin.name, orig_spin.name)
-
- # Skip deselected spins.
- if not orig_spin.select:
- continue
-
- # Check intensities (if they exist).
- if hasattr(orig_spin, 'intensities'):
- self.assertEqual(orig_spin.intensities[0],
new_spin.intensities[0])
+ self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/relax_disp.py')
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Re: r8248 - /branches/relax_disp/test_suite/system_tests/relax_disp.py