Author: bugman
Date: Mon Oct 20 09:54:11 2014
New Revision: 26313
URL: http://svn.gna.org/viewcvs/relax?rev=26313&view=rev
Log:
The simulation is now turned of for intermediate results in the frame order
auto-analysis.
The intermediate results are only for checking, so for these the full
pseudo-Brownian dynamics
simulations are not required. The simulation flag has been introduced into the
results_output()
method of the auto-analysis to control this.
Modified:
branches/frame_order_cleanup/auto_analyses/frame_order.py
Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=26313&r1=26312&r2=26313&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Mon Oct 20
09:54:11 2014
@@ -965,7 +965,7 @@
self.interpreter.minimise.grid_search(inc=incs)
# Store the intermediate results and statistics.
- self.results_output(model=model,
dir=model_directory(model, base_dir=intermediate_dir), results_file=True)
+ self.results_output(model=model,
dir=model_directory(model, base_dir=intermediate_dir), results_file=True,
simulation=False)
count_sobol_points(dir=intermediate_dir, force=True)
summarise(dir=intermediate_dir, force=True)
@@ -990,7 +990,7 @@
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i),
func_tol=func_tol, max_iter=max_iter)
# Store the intermediate results.
- self.results_output(model=model,
dir=model_directory(model, base_dir=intermediate_dir), results_file=True)
+ self.results_output(model=model,
dir=model_directory(model, base_dir=intermediate_dir), results_file=True,
simulation=False)
count_sobol_points(dir=intermediate_dir, force=True)
summarise(dir=intermediate_dir, force=True)
@@ -1034,7 +1034,7 @@
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i),
func_tol=func_tol, max_iter=max_iter)
# Store the intermediate results.
- self.results_output(model=model,
dir=model_directory(model, base_dir=intermediate_dir), results_file=True)
+ self.results_output(model=model,
dir=model_directory(model, base_dir=intermediate_dir), results_file=True,
simulation=False)
count_sobol_points(dir=intermediate_dir, force=True)
summarise(dir=intermediate_dir, force=True)
@@ -1292,7 +1292,7 @@
return new
- def results_output(self, dir=None, model=None, results_file=True):
+ def results_output(self, dir=None, model=None, results_file=True,
simulation=True):
"""Create visual representations of the frame order results for the
given model.
This will call the following user functions:
@@ -1313,6 +1313,8 @@
@type model: str
@keyword results_file: A flag which if True will cause a results file
to be created via the results.write user function.
@type results_file: bool
+ @keyword simulation: A flag which if True will allow the
pseudo-Brownian frame order dynamics simulation to be run.
+ @type simulation: bool
"""
# Printout.
@@ -1341,7 +1343,8 @@
script.close()
# The pseudo-Brownian dynamics simulation.
- self.interpreter.frame_order.simulate(dir=dir,
step_size=self.brownian_step_size, snapshot=self.brownian_snapshot,
total=self.brownian_total, force=True)
+ if simulation:
+ self.interpreter.frame_order.simulate(dir=dir,
step_size=self.brownian_step_size, snapshot=self.brownian_snapshot,
total=self.brownian_total, force=True)
def sobol_setup(self, info=None):
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