Author: bugman
Date: Sun Oct 3 13:38:26 2010
New Revision: 11624
URL: http://svn.gna.org/viewcvs/relax?rev=11624&view=rev
Log:
The automatic execution of all the global model-free models is functional
again.
The looping over models has been shifted inside the thread. Otherwise the
local_tm model is not
complete before the other models/threads start.
Modified:
branches/bieri_gui/gui_bieri/analyses/auto_model_free.py
Modified: branches/bieri_gui/gui_bieri/analyses/auto_model_free.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_model_free.py?rev=11624&r1=11623&r2=11624&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/analyses/auto_model_free.py (original)
+++ branches/bieri_gui/gui_bieri/analyses/auto_model_free.py Sun Oct 3
13:38:26 2010
@@ -656,35 +656,21 @@
if not __main__.debug:
self.gui.controller.Show()
+ # Cancel.
+ if which_model == None:
+ return
+
# Solve for all global models.
- if which_model == 'full':
+ elif which_model == 'full':
# The global model list.
global_models = ['local_tm', 'sphere', 'prolate', 'oblate',
'ellipsoid', 'final']
- # Loop over the global models solving for each, one after the
other.
- for global_model in global_models:
- status = self.execute(global_model=global_model,
automatic=True)
-
- # A problem was encountered, so do not continue (a dialog
should probably appear here).
- if not status:
- print("Optimisation failed.")
- return
-
- elif which_model == None:
- # Cancel.
- return
-
- # Single global model selected.
+ # Any global model selected.
else:
- # All models, excluding the final run.
- if which_model != 'final':
- # Solve for the local_tm, sphere, prolate, oblate, or
ellipsoid global models.
- enable_models = self.execute(global_model=which_model,
automatic=False)
-
- # The final run.
- else:
- # Execute the final run.
- results_for_table = self.execute(global_model=which_model,
automatic=False)
+ global_models = [which_model]
+
+ # Run the models.
+ self.execute(global_models=global_models, automatic=False)
# Skip the event.
event.Skip()
@@ -816,11 +802,11 @@
return dlg.selection
- def execute(self, global_model=None, automatic=True):
+ def execute(self, global_models=None, automatic=True):
"""Execute the calculations by running execute_thread() within a
thread.
- @keyword global_model: The global model to solve. This must be one
of 'local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', or 'final'.
- @type global_model: str
+ @keyword global_models: The list of global models to solve. The
elements must be one of 'local_tm', 'sphere', 'prolate', 'oblate',
'ellipsoid', or 'final'.
+ @type global_models: list of str
"""
# The thread object storage.
@@ -829,80 +815,79 @@
# Start the thread.
if __main__.debug:
- self.execute_thread(global_model=global_model,
automatic=automatic)
+ self.execute_thread(global_models=global_models,
automatic=automatic)
else:
- id = thread.start_new_thread(self.execute_thread, (),
{'global_model': global_model, 'automatic': automatic})
+ id = thread.start_new_thread(self.execute_thread, (),
{'global_models': global_models, 'automatic': automatic})
# Add the thread info to the container.
thread_cont.id = id
thread_cont.analysis_type = 'model-free'
- thread_cont.global_model = global_model
-
-
- def execute_thread(self, global_model=None, automatic=True):
+ thread_cont.global_models = global_models
+
+
+ def execute_thread(self, global_models=None, automatic=True):
"""Execute the calculation in a thread.
- @keyword global_model: The global model to solve. This must be one
of 'local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', or 'final'.
- @type global_model: str
- """
-
- # Combine Parameters.
- model = global_model
-
- # Assemble all the data needed for the dAuvergne_protocol class.
- data = self.assemble_data()
-
- # Value for progress bar during Monte Carlo simulation.
- self.gui.calc_threads[-1].progress = 5.0
-
- # Controller.
- if not __main__.debug:
- # Redirect relax output and errors to the controller.
- redir = Redirect_text(self.gui.controller)
- sys.stdout = redir
- sys.stderr = redir
-
- # Print a header in the controller.
- wx.CallAfter(self.gui.controller.log_panel.AppendText,
('Starting Model-free
calculation\n------------------------------------------\n\n') )
- time.sleep(0.5)
-
- # Start the protocol.
- dAuvergne_protocol(save_dir=data.save_dir, diff_model=global_model,
mf_models=data.mf_models, local_tm_models=data.local_tm_models,
pdb_file=data.structure_file, seq_args=data.seq_args, het_name=data.het_name,
relax_data=data.relax_data, unres=data.unres, exclude=data.exclude,
bond_length=data.bond_length, csa=data.csa, hetnuc=data.hetnuc,
proton=data.proton, grid_inc=data.inc, min_algor=data.min_algor,
mc_num=data.mc_num, max_iter=data.max_iter, conv_loop=data.conv_loop)
-
- # Feedback about success.
- wx.CallAfter(self.gui.controller.log_panel.AppendText,
'\n\n__________________________________________________________\n\nSuccessfully
calculated '+global_model+'
Model\n__________________________________________________________')
-
- # Create the results file.
- if model == 'final':
- # Feedback.
- wx.CallAfter(self.gui.controller.log_panel.AppendText,
'\n\nCreating results files\n\n')
- time.sleep(3)
-
- results_analysis = model_free_results(self, data.save_dir,
data.structure_file)
-
- # Add grace plots to results tab.
- directory = data.save_dir+sep+'final'
-
self.gui.list_modelfree.Append(directory+sep+'grace'+sep+'s2.agr')
-
self.gui.list_modelfree.Append(directory+sep+'Model-free_Results.csv')
-
self.gui.list_modelfree.Append(directory+sep+'diffusion_tensor.pml')
- self.gui.list_modelfree.Append(directory+sep+'s2.pml')
- self.gui.list_modelfree.Append(directory+sep+'rex.pml')
- self.gui.list_modelfree.Append('Table_of_Results')
-
- # Add results to relax data storage.
-
ds.relax_gui.results_model_free.append(directory+sep+'grace'+sep+'s2.agr')
-
ds.relax_gui.results_model_free.append(directory+sep+'Model-free_Results.txt')
-
ds.relax_gui.results_model_free.append(directory+sep+'diffusion_tensor.pml')
- ds.relax_gui.results_model_free.append(directory+sep+'s2.pml')
- ds.relax_gui.results_model_free.append(directory+sep+'rex.pml')
- ds.relax_gui.results_model_free.append('Table_of_Results')
-
- # set global results variables
- ds.relax_gui.table_residue = results_analysis[0]
- ds.relax_gui.table_model = results_analysis[1]
- ds.relax_gui.table_s2 = results_analysis[2]
- ds.relax_gui.table_rex = results_analysis[3]
- ds.relax_gui.table_te = results_analysis[4]
+ @keyword global_models: The list of global models to solve. The
elements must be one of 'local_tm', 'sphere', 'prolate', 'oblate',
'ellipsoid', or 'final'.
+ @type global_models: list of str
+ """
+
+ # Loop over the models.
+ for global_model in global_models:
+ # Assemble all the data needed for the dAuvergne_protocol class.
+ data = self.assemble_data()
+
+ # Value for progress bar during Monte Carlo simulation.
+ self.gui.calc_threads[-1].progress = 5.0
+
+ # Controller.
+ if not __main__.debug:
+ # Redirect relax output and errors to the controller.
+ redir = Redirect_text(self.gui.controller)
+ sys.stdout = redir
+ sys.stderr = redir
+
+ # Print a header in the controller.
+ wx.CallAfter(self.gui.controller.log_panel.AppendText,
('Starting Model-free
calculation\n------------------------------------------\n\n') )
+ time.sleep(0.5)
+
+ # Start the protocol.
+ dAuvergne_protocol(save_dir=data.save_dir,
diff_model=global_model, mf_models=data.mf_models,
local_tm_models=data.local_tm_models, pdb_file=data.structure_file,
seq_args=data.seq_args, het_name=data.het_name, relax_data=data.relax_data,
unres=data.unres, exclude=data.exclude, bond_length=data.bond_length,
csa=data.csa, hetnuc=data.hetnuc, proton=data.proton, grid_inc=data.inc,
min_algor=data.min_algor, mc_num=data.mc_num, max_iter=data.max_iter,
conv_loop=data.conv_loop)
+
+ # Feedback about success.
+ wx.CallAfter(self.gui.controller.log_panel.AppendText,
'\n\n__________________________________________________________\n\nSuccessfully
calculated '+global_model+'
Model\n__________________________________________________________')
+
+ # Create the results file.
+ if global_model == 'final':
+ # Feedback.
+ wx.CallAfter(self.gui.controller.log_panel.AppendText,
'\n\nCreating results files\n\n')
+ time.sleep(3)
+
+ results_analysis = model_free_results(self, data.save_dir,
data.structure_file)
+
+ # Add grace plots to results tab.
+ directory = data.save_dir+sep+'final'
+
self.gui.list_modelfree.Append(directory+sep+'grace'+sep+'s2.agr')
+
self.gui.list_modelfree.Append(directory+sep+'Model-free_Results.csv')
+
self.gui.list_modelfree.Append(directory+sep+'diffusion_tensor.pml')
+ self.gui.list_modelfree.Append(directory+sep+'s2.pml')
+ self.gui.list_modelfree.Append(directory+sep+'rex.pml')
+ self.gui.list_modelfree.Append('Table_of_Results')
+
+ # Add results to relax data storage.
+
ds.relax_gui.results_model_free.append(directory+sep+'grace'+sep+'s2.agr')
+
ds.relax_gui.results_model_free.append(directory+sep+'Model-free_Results.txt')
+
ds.relax_gui.results_model_free.append(directory+sep+'diffusion_tensor.pml')
+
ds.relax_gui.results_model_free.append(directory+sep+'s2.pml')
+
ds.relax_gui.results_model_free.append(directory+sep+'rex.pml')
+ ds.relax_gui.results_model_free.append('Table_of_Results')
+
+ # set global results variables
+ ds.relax_gui.table_residue = results_analysis[0]
+ ds.relax_gui.table_model = results_analysis[1]
+ ds.relax_gui.table_s2 = results_analysis[2]
+ ds.relax_gui.table_rex = results_analysis[3]
+ ds.relax_gui.table_te = results_analysis[4]
# Return successful value to automatic mode to proceed to next step.
if automatic == True:
@@ -910,7 +895,7 @@
# Enable m1-m5.
if not automatic:
- if model == 'local_tm':
+ if global_model == 'local_tm':
# enable m1 - m5 to choose for calculation
return True
r11624 - /branches/bieri_gui/gui_bieri/analyses/auto_model_free.py