r25953 - /branches/frame_order_cleanup/specific_analyses/frame_order/uf.py -- September 22, 2014 - 12:28

Author: bugman
Date: Mon Sep 22 12:28:49 2014
New Revision: 25953

URL: http://svn.gna.org/viewcvs/relax?rev=25953&view=rev
Log:
Implemented the shifting to the average position for the frame_order.simulate 
user function backend.

This simply sends the structural object into the new average_position() 
function of the
specific_analyses.frame_order.geometric module.


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=25953&r1=25952&r2=25953&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 12:28:49 2014
@@ -40,7 +40,7 @@
 from lib.warnings import RelaxWarning
 from pipe_control import pipes
 from specific_analyses.frame_order.checks import check_domain, check_model, 
check_parameters, check_pivot
-from specific_analyses.frame_order.geometric import create_ave_pos, 
create_geometric_rep
+from specific_analyses.frame_order.geometric import average_position, 
create_ave_pos, create_geometric_rep
 from specific_analyses.frame_order.optimisation import count_sobol_points
 from specific_analyses.frame_order.parameters import assemble_param_vector, 
update_model
 from specific_analyses.frame_order.variables import MODEL_ISO_CONE, 
MODEL_ISO_CONE_FREE_ROTOR, MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST, 
MODEL_LIST_FREE_ROTORS, MODEL_LIST_ISO_CONE, MODEL_LIST_PSEUDO_ELLIPSE, 
MODEL_LIST_RESTRICTED_TORSION, MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID
@@ -411,6 +411,9 @@
     # The pivot point.
     pivot = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z], float64)
 
+    # Shift to the average position.
+    average_position(structure=structure, models=[1])
+
     # Create the distribution.
     brownian(file=file, model=cdp.model, structure=structure, 
parameters=params, pivot=pivot, step_size=step_size, snapshot=snapshot, 
total=total)