Re: r6673 - /1.3/sample_scripts/consistency_tests.py -- July 04, 2008

Seb,

It looks like this script should now run.  One thing that is happening
with the sample scripts in the 1.3 line is that copyright notices are
being added.  The point isn't for legal reasons, it's just so that the
user of the script can see who wrote the script.  For example if relax
users submit scripts that others could benefit from, their names will
be credited within the script.  Importantly this also allows the user
to see how old the file is through the copyright date.  And you can
also identify immediately that this is a relax script.  So if you
could add a notice for yourself, that would be appreciated.

Cheers,

Edward




On Fri, Jul 4, 2008 at 4:37 PM,  <sebastien.morin.1@xxxxxxxxx> wrote:

Author: semor
Date: Fri Jul  4 16:37:40 2008
New Revision: 6673

URL: http://svn.gna.org/viewcvs/relax?rev=6673&view=rev
Log:
Some changes towards the new design.

The script doesn't work yet and will be introduced into the test suite for 
further debugging.


Modified:
   1.3/sample_scripts/consistency_tests.py

Modified: 1.3/sample_scripts/consistency_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/consistency_tests.py?rev=6673&r1=6672&r2=6673&view=diff
==============================================================================
--- 1.3/sample_scripts/consistency_tests.py (original)
+++ 1.3/sample_scripts/consistency_tests.py Fri Jul  4 16:37:40 2008
@@ -4,43 +4,44 @@
 name = 'consistency'
 pipe.create(name, 'ct')

-# Nuclei type
-nuclei('N')
-
 # Load the sequence.
-sequence.read(name, 'noe.600.out')
+sequence.read('noe.600.out')

 # Load the relaxation data.
-relax_data.read(name, 'R1', '600', 600.0 * 1e6, 'r1.600.out')
-relax_data.read(name, 'R2', '600', 600.0 * 1e6, 'r2.600.out')
-relax_data.read(name, 'NOE', '600', 600.0 * 1e6, 'noe.600.out')
+relax_data.read('R1', '600', 600.0 * 1e6, 'r1.600.out')
+relax_data.read('R2', '600', 600.0 * 1e6, 'r2.600.out')
+relax_data.read('NOE', '600', 600.0 * 1e6, 'noe.600.out')
+
+# Set the nuclei types
+value.set('15N', 'heteronucleus')
+value.set('1H', 'proton')

 # Set the bond length and CSA values.
-value.set(name, 1.02 * 1e-10, 'bond_length')
-value.set(name, -172 * 1e-6, 'csa')
+value.set(1.02 * 1e-10, 'bond_length')
+value.set(-172 * 1e-6, 'csa')

 # Set the angle between the 15N-1H vector and the principal axis of the 
15N chemical shift tensor
-value.set(name, 15.7, 'orientation')
+value.set(15.7, 'orientation')

 # Set the approximate correlation time.
-value.set(name, 13 * 1e-9, 'tc')
+value.set(13 * 1e-9, 'tc')

 # Set the frequency.
-consistency_tests.set_frq(name, frq=600.0 * 1e6)
+consistency_tests.set_frq(frq=600.0 * 1e6)

 # Consistency tests.
-calc(name)
+calc()

 # Monte Carlo simulations.
-monte_carlo.setup(name, number=500)
-monte_carlo.create_data(name)
-calc(name)
-monte_carlo.error_analysis(name)
+monte_carlo.setup(number=500)
+monte_carlo.create_data()
+calc()
+monte_carlo.error_analysis()

 # Create grace files.
-grace.write(name, y_data_type='j0', file='j0.agr', force=1)
-grace.write(name, y_data_type='f_eta', file='f_eta.agr', force=1)
-grace.write(name, y_data_type='f_r2', file='f_r2.agr', force=1)
+grace.write(y_data_type='j0', file='j0.agr', force=True)
+grace.write(y_data_type='f_eta', file='f_eta.agr', force=True)
+grace.write(y_data_type='f_r2', file='f_r2.agr', force=True)

 # View the grace files.
 grace.view(file='j0.agr')
@@ -48,5 +49,5 @@
 grace.view(file='f_r2.agr')

 # Finish.
-results.write(run=name, file='results', force=1)
-state.save('save', force=1)
+results.write(file='results', force=True)
+state.save('save', force=True)


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Re: r6673 - /1.3/sample_scripts/consistency_tests.py

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