r24836 - /branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py -- July 30, 2014 - 15:31

Author: bugman
Date: Wed Jul 30 15:31:09 2014
New Revision: 24836

URL: http://svn.gna.org/viewcvs/relax?rev=24836&view=rev
Log:
Removed the RDC data checks from the frame order optimisation.

This is in the minimise_setup_rdcs() and store_bc_data() functions of the
specific_analyses.frame_order.optimisation module, called before and after 
all optimisation.  The
reason was identified by profiling - this check was adding significant 
amounts of time to the setup
and results unpacking parts of the optimisation.  Specifically the 
interatomic_loop() function was
identified via profiling as the function requiring the most amount of 
cumulative time in the
Frame_order.test_auto_analysis system test (17 seconds out of a total of ~60 
seconds).


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=24836&r1=24835&r2=24836&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
(original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
Wed Jul 30 15:31:09 2014
@@ -42,7 +42,6 @@
 from multi import Memo, Result_command, Slave_command
 from pipe_control.interatomic import interatomic_loop
 from pipe_control.mol_res_spin import return_spin, spin_loop
-from pipe_control.rdc import check_rdcs
 from pipe_control.structure.mass import pipe_centre_of_mass
 from specific_analyses.frame_order.data import base_data_types, 
domain_moving, pivot_fixed, tensor_loop
 from specific_analyses.frame_order.parameters import assemble_param_vector, 
linear_constraints
@@ -295,10 +294,6 @@
 
     # The unit vectors and RDC constants.
     for interatom in interatomic_loop(selection1=domain_moving()):
-        # RDC checks.
-        if not check_rdcs(interatom):
-            continue
-
         # Get the spins.
         spin1 = return_spin(interatom.spin_id1)
         spin2 = return_spin(interatom.spin_id2)
@@ -609,10 +604,6 @@
         # Interatomic data container loop.
         rdc_index = 0
         for interatom in interatomic_loop(domain_moving()):
-            # RDC checks.
-            if not check_rdcs(interatom):
-                continue
-
             # Initialise the data structure.
             if not hasattr(interatom, 'rdc_bc'):
                 interatom.rdc_bc = {}