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)
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