Author: bugman
Date: Fri Sep 19 18:33:01 2014
New Revision: 25929
URL: http://svn.gna.org/viewcvs/relax?rev=25929&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:
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=25929&r1=25928&r2=25929&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Fri Sep 19
18:33:01 2014
@@ -671,8 +671,9 @@
# 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.model_directory(model),
force=True)
+
self.interpreter.frame_order.simulate(dir=self.model_directory(model),
force=True)
# Nothing more to do.
return
@@ -722,8 +723,9 @@
# Save the results.
self.interpreter.results.write(dir=self.model_directory(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.model_directory(model),
force=True)
+ self.interpreter.frame_order.simulate(dir=self.model_directory(model),
force=True)
def print_results(self):
@@ -911,8 +913,9 @@
if model != 'final' and model.replace(' permutation A', '').replace('
permutation B', '') != cdp.model:
raise RelaxError("The model '%s' does not match the model '%s' of
the current data pipe." % (model.replace(' permuted', ''), 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.model_directory(model),
force=True)
+ self.interpreter.frame_order.simulate(dir=self.model_directory(model),
force=True)
# Create the visualisation script.
subsection(file=sys.stdout, text="Creating a PyMOL visualisation
script.")
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