Author: bugman
Date: Thu Aug 11 10:02:33 2011
New Revision: 14332
URL: http://svn.gna.org/viewcvs/relax?rev=14332&view=rev
Log:
The dauvergne_protocol auto-analysis now generates molmol macros and text
files with the parameters.
After the addition of the PyMOL macros, this will fully shift the original
GUI code of
gui.analyses.results_analysis into the core of relax (the original
model_free_results() function from
gui.res.results_analysis).
Modified:
branches/gui_testing/auto_analyses/dauvergne_protocol.py
Modified: branches/gui_testing/auto_analyses/dauvergne_protocol.py
URL:
http://svn.gna.org/viewcvs/relax/branches/gui_testing/auto_analyses/dauvergne_protocol.py?rev=14332&r1=14331&r2=14332&view=diff
==============================================================================
--- branches/gui_testing/auto_analyses/dauvergne_protocol.py (original)
+++ branches/gui_testing/auto_analyses/dauvergne_protocol.py Thu Aug 11
10:02:33 2011
@@ -710,14 +710,8 @@
# Write the final results.
##########################
- # Save the results file.
- self.interpreter.results.write(file='results',
dir=self.results_dir+'final', force=True)
-
- # Create Grace plots of the data.
- self.grace_plots()
-
- # Create a diffusion tensor representation of the tensor.
-
self.interpreter.structure.create_diff_tensor_pdb(file="tensor.pdb",
force=True)
+ # Create results files and plots of the data.
+ self.write_results()
# Unknown script behaviour.
@@ -725,25 +719,6 @@
else:
raise RelaxError("Unknown diffusion model, change the value of
'self.diff_model'")
-
-
- def grace_plots(self):
- """Create Grace plots of the final model-free results."""
-
- # The director.
- dir = self.results_dir + sep + 'grace'
-
- # The plots
- self.interpreter.grace.write(x_data_type='spin', y_data_type='s2',
file='s2.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='spin', y_data_type='s2f',
file='s2f.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='spin', y_data_type='s2s',
file='s2s.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='spin', y_data_type='te',
file='te.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='spin', y_data_type='tf',
file='tf.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='spin', y_data_type='ts',
file='ts.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='spin', y_data_type='rex',
file='rex.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='s2', y_data_type='te',
file='s2_vs_te.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='s2', y_data_type='rex',
file='s2_vs_rex.agr', dir=dir, force=True)
- self.interpreter.grace.write(x_data_type='te', y_data_type='rex',
file='te_vs_rex.agr', dir=dir, force=True)
def load_tensor(self):
@@ -848,6 +823,56 @@
status.auto_analysis[self.pipe_name].convergence = False
+ def write_results(self):
+ """Create Grace plots of the final model-free results."""
+
+ # Save the results file.
+ dir = self.results_dir + 'final'
+ self.interpreter.results.write(file='results', dir=dir, force=True)
+
+ # The Grace plots.
+ dir = self.results_dir + 'final' + sep + 'grace'
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='s2',
file='s2.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='s2f',
file='s2f.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='s2s',
file='s2s.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='te',
file='te.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='tf',
file='tf.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='ts',
file='ts.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='spin', y_data_type='rex',
file='rex.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='s2', y_data_type='te',
file='s2_vs_te.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='s2', y_data_type='rex',
file='s2_vs_rex.agr', dir=dir, force=True)
+ self.interpreter.grace.write(x_data_type='te', y_data_type='rex',
file='te_vs_rex.agr', dir=dir, force=True)
+
+ # Write the values to text files.
+ dir = self.results_dir + 'final'
+ self.interpreter.value.write(param='s2', file='s2.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='s2f', file='s2f.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='s2s', file='s2s.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='te', file='te.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='tf', file='tf.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='ts', file='ts.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='rex', file='rex.txt',
dir=dir, force=True)
+ self.interpreter.value.write(param='local_tm', file='local_tm.txt',
dir=dir, force=True)
+
+ # Create the Molmol macros.
+ dir = self.results_dir + 'final' + sep + 'molmol'
+ self.interpreter.molmol.write(data_type='S2', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='S2f', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='S2s', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='amp_fast', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='amp_slow', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='te', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='tf', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='ts', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='time_fast', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='time_slow', dir=dir,
force=True)
+ self.interpreter.molmol.write(data_type='Rex', dir=dir,
force=True)
+
+ # Create a diffusion tensor representation of the tensor.
+ dir = self.results_dir + 'final'
+ self.interpreter.structure.create_diff_tensor_pdb(file="tensor.pdb",
dir=dir, force=True)
+
+
class Container:
"""Empty container for data storage."""
r14332 - /branches/gui_testing/auto_analyses/dauvergne_protocol.py