r27644 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- February 14, 2015 - 11:22

Author: bugman
Date: Sat Feb 14 11:22:17 2015
New Revision: 27644

URL: http://svn.gna.org/viewcvs/relax?rev=27644&view=rev
Log:
Added the frame_order.distribute user function to the auto-analysis results 
output.

This will allow both the pseudo-Brownian simulation and uniform distribution 
PDB files to be
available to the user in all results directories (excluding the intermediate 
results for speed).


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=27644&r1=27643&r2=27644&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Sat Feb 14 
11:22:17 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, 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, distribution_total=1000, 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.
@@ -416,6 +416,8 @@
         @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 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.
@@ -446,6 +448,7 @@
             self.brownian_step_size = brownian_step_size
             self.brownian_snapshot = brownian_snapshot
             self.brownian_total = brownian_total
+            self.distribution_total = distribution_total
             self.results_compress_type = results_compress_type
             self.rigid_grid_split = rigid_grid_split
             self.store_intermediate = store_intermediate
@@ -1415,6 +1418,10 @@
         script.write("pymol.frame_order()\n")
         script.close()
 
+        # The uniform distribution of structures.
+        if simulation:
+            self.interpreter.frame_order.distribute(dir=dir, 
total=self.distribution_total, force=True)
+
         # The pseudo-Brownian dynamics simulation.
         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)