Author: bugman
Date: Mon Feb 16 10:19:33 2015
New Revision: 27647
URL: http://svn.gna.org/viewcvs/relax?rev=27647&view=rev
Log:
Improved control of the frame_order.distribute user function in the frame order
auto-analysis.
The maximum number of rotations can now be set, and the argument for the total
states for the
distribution has been shortened.
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=27647&r1=27646&r2=27647&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Mon Feb 16
10:19:33 2015
@@ -385,7 +385,7 @@
# Debugging and test suite variables.
_final_state = True
- def __init__(self, data_pipe_full=None, data_pipe_subset=None,
pipe_bundle=None, results_dir=None, pre_run_dir=None, opt_rigid=None,
opt_subset=None, opt_full=None, opt_mc=None, mc_sim_num=500,
models=MODEL_LIST_NONREDUNDANT, brownian_step_size=2.0, brownian_snapshot=10,
brownian_total=1000, distribution_total=1000, results_compress_type=0,
rigid_grid_split=False, store_intermediate=True,
nested_params_ave_dom_pos=True):
+ def __init__(self, data_pipe_full=None, data_pipe_subset=None,
pipe_bundle=None, results_dir=None, pre_run_dir=None, opt_rigid=None,
opt_subset=None, opt_full=None, opt_mc=None, mc_sim_num=500,
models=MODEL_LIST_NONREDUNDANT, brownian_step_size=2.0, brownian_snapshot=10,
brownian_total=1000, dist_total=1000, dist_max_rotations=1000000,
results_compress_type=0, rigid_grid_split=False, store_intermediate=True,
nested_params_ave_dom_pos=True):
"""Perform the full frame order analysis.
@param data_pipe_full: The name of the data pipe
containing all of the RDC and PCS data.
@@ -416,8 +416,10 @@
@type brownian_snapshot: int
@keyword brownian_total: The total argument for the
pseudo-Brownian dynamics simulation frame_order.simulate user function.
@type brownian_total: int
- @keyword distribution_total: The total argument for the uniform
distribution frame_order.distribute user function.
- @type distribution_total: int
+ @keyword dist_total: The total argument for the uniform
distribution frame_order.distribute user function.
+ @type dist_total: int
+ @keyword dist_max_rotations: The max_rotations argument for the
uniform distribution frame_order.distribute user function.
+ @type dist_max_rotations: int
@keyword results_compress_type: The type of compression to use
when creating the results files. See the results.write user function for
details.
@type results_compress_type: int
@keyword rigid_grid_split: A flag which if True will cause
the grid search for the rigid model to be split so that the rotation is
optimised first followed by the translation. When combined with grid zooming,
this can save optimisation time. However it may result in the global minimum
being missed.
@@ -448,7 +450,8 @@
self.brownian_step_size = brownian_step_size
self.brownian_snapshot = brownian_snapshot
self.brownian_total = brownian_total
- self.distribution_total = distribution_total
+ self.dist_total = dist_total
+ self.dist_max_rotations = dist_max_rotations
self.results_compress_type = results_compress_type
self.rigid_grid_split = rigid_grid_split
self.store_intermediate = store_intermediate
@@ -1420,7 +1423,7 @@
# The uniform distribution of structures.
if simulation:
- self.interpreter.frame_order.distribute(dir=dir,
total=self.distribution_total, force=True)
+ self.interpreter.frame_order.distribute(dir=dir,
total=self.dist_total, max_rotations=self.dist_max_rotations, force=True)
# The pseudo-Brownian dynamics simulation.
if simulation:
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