Author: bugman
Date: Fri Sep 19 18:29:51 2014
New Revision: 25927
URL: http://svn.gna.org/viewcvs/relax?rev=25927&view=rev
Log:
Updated the frame order auto-analysis to call the new frame_order.simulate user
function.
Although not implemented yet, this allows the user function to create the
simulation PDB file in the
future.
Modified:
trunk/auto_analyses/frame_order.py
Modified: trunk/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/frame_order.py?rev=25927&r1=25926&r2=25927&view=diff
==============================================================================
--- trunk/auto_analyses/frame_order.py (original)
+++ trunk/auto_analyses/frame_order.py Fri Sep 19 18:29:51 2014
@@ -406,8 +406,9 @@
# The results file already exists, so read its contents instead.
if self.read_results(model=model,
pipe_name=self.pipe_name_dict[model]):
- # The PDB representation of the model (in case this was not
completed correctly).
+ # The PDB representation of the model and the pseudo-Brownian
dynamics simulation (in case this was not completed correctly).
self.interpreter.frame_order.pdb_model(dir=self.results_dir+model,
force=True)
+ self.interpreter.frame_order.simulate(dir=self.results_dir+model,
force=True)
# Nothing more to do.
return
@@ -445,8 +446,9 @@
# Save the results.
self.interpreter.results.write(dir=self.results_dir+model, force=True)
- # The PDB representation of the model.
+ # The PDB representation of the model and the pseudo-Brownian dynamics
simulation.
self.interpreter.frame_order.pdb_model(dir=self.results_dir+model,
force=True)
+ self.interpreter.frame_order.simulate(dir=self.results_dir+model,
force=True)
def print_results(self):
@@ -564,8 +566,9 @@
if model != 'final' and model != cdp.model:
raise RelaxError("The model '%s' does not match the model '%s' of
the current data pipe." % (model, cdp.model))
- # The PDB representation of the model.
+ # The PDB representation of the model and the pseudo-Brownian dynamics
simulation.
self.interpreter.frame_order.pdb_model(dir=self.results_dir+model,
force=True)
+ self.interpreter.frame_order.simulate(dir=self.results_dir+model,
force=True)
# Create the visualisation script.
subsection(file=sys.stdout, text="Creating a PyMOL visualisation
script.")
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