Author: bugman
Date: Sun Nov 30 00:51:14 2014
New Revision: 26866
URL: http://svn.gna.org/viewcvs/relax?rev=26866&view=rev
Log:
Updated Séb's relax_fit_exp_3param_inv_neg.py system test script to work with
the current relax design.
Modified:
trunk/test_suite/system_tests/scripts/relax_fit_exp_3param_inv_neg.py
Modified: trunk/test_suite/system_tests/scripts/relax_fit_exp_3param_inv_neg.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_fit_exp_3param_inv_neg.py?rev=26866&r1=26865&r2=26866&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_fit_exp_3param_inv_neg.py
(original)
+++ trunk/test_suite/system_tests/scripts/relax_fit_exp_3param_inv_neg.py
Sun Nov 30 00:51:14 2014
@@ -5,7 +5,7 @@
import sys
# relax module imports.
-from data import Relax_data_store; ds = Relax_data_store()
+from data_store import Relax_data_store; ds = Relax_data_store()
from status import Status; status = Status()
@@ -18,7 +18,7 @@
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'
+data_path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'curve_fitting'+sep+'inversion_recovery'
# 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)
@@ -75,22 +75,22 @@
spectrum.delete(names[i])
# Deselect unresolved spins.
-deselect.read(file='unresolved', dir=data_path, res_num_col=1)
+deselect.read(file='unresolved', dir=data_path+sep+'..', res_num_col=1)
# Set the relaxation curve type.
-relax_fit.select_model('exp_2param_neg')
+relax_fit.select_model('inv')
# Grid search.
-grid_search(inc=11)
+minimise.grid_search(inc=11)
# Minimise.
-minimise('simplex', constraints=False)
+minimise.execute('newton', constraints=False)
# Monte Carlo simulations.
monte_carlo.setup(number=3)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise.execute('newton', constraints=False)
monte_carlo.error_analysis()
# Save the relaxation rates.
@@ -103,8 +103,8 @@
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='intensities',
file='devnull', force=True) # Average peak intensities.
-grace.write(x_data_type='relax_times', y_data_type='intensities', norm=True,
file='devnull', force=True) # Average peak intensities (normalised).
+grace.write(x_data_type='relax_times', y_data_type='peak_intensity',
file='devnull', force=True) # Average peak intensities.
+grace.write(x_data_type='relax_times', y_data_type='peak_intensity',
norm=True, file='devnull', force=True) # Average peak intensities
(normalised).
# Save the program state.
state.save('devnull', force=True)
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