Author: bugman
Date: Mon Sep 22 13:50:37 2014
New Revision: 25954
URL: http://svn.gna.org/viewcvs/relax?rev=25954&view=rev
Log:
Improvements for the frame_order.simulate user function.
The rigid model is now skipped, the PDB file closed, and some printouts for
better user feedback
have been added.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
Modified: branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/uf.py?rev=25954&r1=25953&r2=25954&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/uf.py Mon Sep
22 13:50:37 2014
@@ -385,12 +385,20 @@
@type force: bool
"""
+ # Printout.
+ print("Pseudo-Brownian dynamics simulation of the frame order motions.")
+
# Checks.
pipes.test()
check_model()
check_domain()
check_parameters()
check_pivot()
+
+ # Skip the rigid model.
+ if cdp.model == MODEL_RIGID:
+ print("Skipping the rigid model.")
+ return
# Open the output file.
file = open_write_file(file_name=file, dir=dir, force=force)
@@ -417,6 +425,9 @@
# Create the distribution.
brownian(file=file, model=cdp.model, structure=structure,
parameters=params, pivot=pivot, step_size=step_size, snapshot=snapshot,
total=total)
+ # Close the file.
+ file.close()
+
def sobol_setup(max_num=200, oversample=100):
"""Oversampling setup for the quasi-random Sobol' sequence used for
numerical PCS integration.
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