r6030 - /1.3/sample_scripts/relax_fit.py -- May 01, 2008 - 15:31

Author: bugman
Date: Thu May  1 15:31:14 2008
New Revision: 6030

URL: http://svn.gna.org/viewcvs/relax?rev=6030&view=rev
Log:
More updates for the relax_fit.py sample script for the new relax design.


Modified:
    1.3/sample_scripts/relax_fit.py

Modified: 1.3/sample_scripts/relax_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/relax_fit.py?rev=6030&r1=6029&r2=6030&view=diff
==============================================================================
--- 1.3/sample_scripts/relax_fit.py (original)
+++ 1.3/sample_scripts/relax_fit.py Thu May  1 15:31:14 2008
@@ -44,7 +44,7 @@
 relax_fit.read(file='T2_ncyc11b.list', relax_time=0.1936)
 
 # Calculate the peak intensity averages and the standard deviation of all 
spectra.
-relax_fit.mean_and_error(name)
+relax_fit.mean_and_error()
 
 # Deselect unresolved residues.
 deselect.read(file='unresolved')
@@ -56,24 +56,24 @@
 grid_search(inc=11)
 
 # Minimise.
-minimise('simplex', scaling=0, constraints=0)
+minimise('simplex', scaling=False, constraints=False)
 
 # Monte Carlo simulations.
 monte_carlo.setup(number=500)
-monte_carlo.create_data(name)
-monte_carlo.initial_values(name)
-minimise('simplex', scaling=0, constraints=0)
-monte_carlo.error_analysis(name)
+monte_carlo.create_data()
+monte_carlo.initial_values()
+minimise('simplex', scaling=False, constraints=False)
+monte_carlo.error_analysis()
 
 # Save the relaxation rates.
-value.write(param='rx', file='rx.out', force=1)
+value.write(param='rx', file='rx.out', force=True)
 
 # Create Grace plots of the data.
-grace.write(y_data_type='chi2', file='chi2.agr', force=1)    # Minimised 
chi-squared value.
-grace.write(y_data_type='i0', file='i0.agr', force=1)    # Initial peak 
intensity.
-grace.write(y_data_type='rx', file='rx.agr', force=1)    # Relaxation rate.
-grace.write(x_data_type='relax_times', y_data_type='ave_int', 
file='intensities.agr', force=1)    # Average peak intensities.
-grace.write(x_data_type='relax_times', y_data_type='ave_int', norm=1, 
file='intensities_norm.agr', force=1)    # Average peak intensities 
(normalised).
+grace.write(y_data_type='chi2', file='chi2.agr', force=True)    # Minimised 
chi-squared value.
+grace.write(y_data_type='i0', file='i0.agr', force=True)    # Initial peak 
intensity.
+grace.write(y_data_type='rx', file='rx.agr', force=True)    # Relaxation 
rate.
+grace.write(x_data_type='relax_times', y_data_type='ave_int', 
file='intensities.agr', force=True)    # Average peak intensities.
+grace.write(x_data_type='relax_times', y_data_type='ave_int', norm=1, 
file='intensities_norm.agr', force=True)    # Average peak intensities 
(normalised).
 
 # Display the Grace plots.
 grace.view(file='chi2.agr')
@@ -83,4 +83,4 @@
 grace.view(file='intensities_norm.agr')
 
 # Save the program state.
-state.save(file=name + '.save', force=1)
+state.save(file='rx.save', force=True)