Author: semor
Date: Fri Jun 17 17:23:14 2011
New Revision: 13114
URL: http://svn.gna.org/viewcvs/relax?rev=13114&view=rev
Log:
Added '_exp_2param_neg' in the name for the tests currently using the
function 'exp_2param_neg'.
This is the first step before making a test for the 'inversion-recovery'
function 'exp_3param_inv_neg'.
Added:
branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit_exp_2param_neg.py
- copied unchanged from r13113,
branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit.py
Removed:
branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit.py
Modified:
branches/inversion-recovery/test_suite/system_tests/relax_fit.py
Modified: branches/inversion-recovery/test_suite/system_tests/relax_fit.py
URL:
http://svn.gna.org/viewcvs/relax/branches/inversion-recovery/test_suite/system_tests/relax_fit.py?rev=13114&r1=13113&r2=13114&view=diff
==============================================================================
--- branches/inversion-recovery/test_suite/system_tests/relax_fit.py
(original)
+++ branches/inversion-recovery/test_suite/system_tests/relax_fit.py Fri
Jun 17 17:23:14 2011
@@ -127,27 +127,27 @@
self.assertEqual(lines[index][1], '487178.0')
- def test_curve_fitting_height(self):
+ def test_curve_fitting_height_exp_2param_neg(self):
"""Test the relaxation curve fitting C modules."""
# The intensity type.
ds.int_type = 'height'
# Execute the script.
- self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit.py')
+ self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit_exp_2param_neg.py')
# Check the curve-fitting results.
self.check_curve_fitting()
- def test_curve_fitting_volume(self):
+ def test_curve_fitting_volume_exp_2param_neg(self):
"""Test the relaxation curve fitting C modules."""
# The intensity type.
ds.int_type = 'volume'
# Execute the script.
- self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit.py')
+ self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_fit_exp_2param_neg.py')
# Check the curve-fitting results.
self.check_curve_fitting()
Removed:
branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit.py
URL:
http://svn.gna.org/viewcvs/relax/branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit.py?rev=13113&view=auto
==============================================================================
---
branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit.py
(original)
+++
branches/inversion-recovery/test_suite/system_tests/scripts/relax_fit.py
(removed)
@@ -1,107 +1,0 @@
-# Script for relaxation curve fitting.
-
-# Python module imports.
-from os import sep
-import sys
-
-# relax module imports.
-from data import Relax_data_store; ds = Relax_data_store()
-from status import Status; status = Status()
-
-
-# Missing intensity type (allow this script to run outside of the system
test framework).
-if not hasattr(ds, 'int_type'):
- ds.int_type = 'height'
-
-
-# Create the data pipe.
-pipe.create('rx', 'relax_fit')
-
-# The path to the data files.
-data_path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'curve_fitting'
-
-# Load the sequence.
-sequence.read('Ap4Aase.seq', dir=status.install_path +
sep+'test_suite'+sep+'shared_data', res_num_col=1, res_name_col=2)
-
-# Name the spins so they can be matched to the assignments.
-spin.name(name='N')
-
-# Spectrum names.
-names = [
- 'T2_ncyc1_ave',
- 'T2_ncyc1b_ave',
- 'T2_ncyc2_ave',
- 'T2_ncyc4_ave',
- 'T2_ncyc4b_ave',
- 'T2_ncyc6_ave',
- 'T2_ncyc9_ave',
- 'T2_ncyc9b_ave',
- 'T2_ncyc11_ave',
- 'T2_ncyc11b_ave'
-]
-
-# Relaxation times (in seconds).
-times = [
- 0.0176,
- 0.0176,
- 0.0352,
- 0.0704,
- 0.0704,
- 0.1056,
- 0.1584,
- 0.1584,
- 0.1936,
- 0.1936
-]
-
-# Loop over the spectra.
-for i in xrange(len(names)):
- # Load the peak intensities.
- spectrum.read_intensities(file=names[i]+'.list', dir=data_path,
spectrum_id=names[i], int_method=ds.int_type)
-
- # Set the relaxation times.
- relax_fit.relax_time(time=times[i], spectrum_id=names[i])
-
-# Specify the duplicated spectra.
-spectrum.replicated(spectrum_ids=['T2_ncyc1_ave', 'T2_ncyc1b_ave'])
-spectrum.replicated(spectrum_ids=['T2_ncyc4_ave', 'T2_ncyc4b_ave'])
-spectrum.replicated(spectrum_ids=['T2_ncyc9_ave', 'T2_ncyc9b_ave'])
-spectrum.replicated(spectrum_ids=['T2_ncyc11_ave', 'T2_ncyc11b_ave'])
-
-# Peak intensity error analysis.
-spectrum.error_analysis()
-
-# Deselect unresolved spins.
-deselect.read(file='unresolved', dir=data_path, res_num_col=1)
-
-# Set the relaxation curve type.
-relax_fit.select_model('exp_2param_neg')
-
-# Grid search.
-grid_search(inc=11)
-
-# Minimise.
-minimise('simplex', constraints=False)
-
-# Monte Carlo simulations.
-monte_carlo.setup(number=3)
-monte_carlo.create_data()
-monte_carlo.initial_values()
-minimise('simplex', constraints=False)
-monte_carlo.error_analysis()
-
-# Save the relaxation rates.
-value.write(param='rx', file='devnull', force=True)
-
-# Save the results.
-results.write(file='devnull', force=True)
-
-# Create Grace plots of the data.
-grace.write(y_data_type='chi2', file='devnull', force=True) #
Minimised chi-squared value.
-grace.write(y_data_type='i0', file='devnull', force=True) # Initial
peak intensity.
-grace.write(y_data_type='rx', file='devnull', force=True) # Relaxation
rate.
-grace.write(x_data_type='relax_times', y_data_type='int', file='devnull',
force=True) # Average peak intensities.
-grace.write(x_data_type='relax_times', y_data_type='int', norm=True,
file='devnull', force=True) # Average peak intensities (normalised).
-
-# Save the program state.
-state.save('devnull', force=True)
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