r5976 - in /1.3/test_suite/system_tests: data/curve_fitting/relax_fit.py scripts/relax_fit.py -- April 24, 2008 - 16:50

Author: bugman
Date: Thu Apr 24 16:50:20 2008
New Revision: 5976

URL: http://svn.gna.org/viewcvs/relax?rev=5976&view=rev
Log:
Shifted the relaxation curve fitting script to the scripts directory.


Added:
    1.3/test_suite/system_tests/scripts/relax_fit.py
      - copied unchanged from r5973, 
1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py
Removed:
    1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py

Removed: 1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py?rev=5975&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py (original)
+++ 1.3/test_suite/system_tests/data/curve_fitting/relax_fit.py (removed)
@@ -1,52 +1,0 @@
-# Script for relaxation curve fitting.
-
-# Create the run.
-name = 'rx'
-run.create(name, 'relax_fit')
-
-# Load the sequence.
-sequence.read(name, 'Ap4Aase.seq', dir='..')
-
-# Load the peak intensities.
-relax_fit.read(name, file='T2_ncyc1_ave.list', relax_time=0.0176)
-relax_fit.read(name, file='T2_ncyc1b_ave.list', relax_time=0.0176)
-relax_fit.read(name, file='T2_ncyc2_ave.list', relax_time=0.0352)
-relax_fit.read(name, file='T2_ncyc4_ave.list', relax_time=0.0704)
-relax_fit.read(name, file='T2_ncyc4b_ave.list', relax_time=0.0704)
-relax_fit.read(name, file='T2_ncyc6_ave.list', relax_time=0.1056)
-relax_fit.read(name, file='T2_ncyc9_ave.list', relax_time=0.1584)
-relax_fit.read(name, file='T2_ncyc9b_ave.list', relax_time=0.1584)
-relax_fit.read(name, file='T2_ncyc11_ave.list', relax_time=0.1936)
-relax_fit.read(name, file='T2_ncyc11b_ave.list', relax_time=0.1936)
-
-# Calculate the peak intensity averages and the standard deviation of all 
spectra.
-relax_fit.mean_and_error(name)
-
-# Unselect unresolved residues.
-unselect.read(name, file='unresolved')
-
-# Set the relaxation curve type.
-relax_fit.select_model(name, 'exp')
-
-# Grid search.
-grid_search(name, inc=11)
-
-# Minimise.
-minimise('simplex', run=name, constraints=0)
-
-# Monte Carlo simulations.
-monte_carlo.setup(name, number=10)
-monte_carlo.create_data(name)
-monte_carlo.initial_values(name)
-minimise('simplex', run=name, constraints=0)
-monte_carlo.error_analysis(name)
-
-# Save the relaxation rates.
-#value.write(name, param='rx', file='rx.out', force=1)
-
-# Grace plots of the relaxation rate.
-#grace.write(name, y_data_type='rx', file='rx.agr', force=1)
-#grace.view(file='rx.agr')
-
-# Save the program state.
-state.save(file=name + '.save', force=1)