r26393 - /branches/frame_order_cleanup/user_functions/frame_order.py -- October 28, 2014 - 11:24

Author: bugman
Date: Tue Oct 28 11:24:45 2014
New Revision: 26393

URL: http://svn.gna.org/viewcvs/relax?rev=26393&view=rev
Log:
Updated the description of the frame_order.permute_axes user function.

This now includes the isotopic cone.


Modified:
    branches/frame_order_cleanup/user_functions/frame_order.py

Modified: branches/frame_order_cleanup/user_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/user_functions/frame_order.py?rev=26393&r1=26392&r2=26393&view=diff
==============================================================================
--- branches/frame_order_cleanup/user_functions/frame_order.py  (original)
+++ branches/frame_order_cleanup/user_functions/frame_order.py  Tue Oct 28 
11:24:45 2014
@@ -176,7 +176,7 @@
 )
 # Description.
 uf.desc.append(Desc_container())
-uf.desc[-1].add_paragraph("The pseudo-elliptic frame order models consist of 
multiple solutions as the optimisation space contains multiple local minima.  
Because of the constraint cone_theta_x <= cone_theta_y, there are exactly 
three local minima (out of 6 possible permutations).  These correspond to 
permutations of the motional system - the eigenframe x, y and z-axes as well 
as the cone opening angles cone_theta_x, cone_theta_y, and cone_sigma_max 
associated with these axes.  But as the mechanics of the cone angles is not 
identical to that of the torsion angle, only one of the three local minima is 
the global minimum.")
+uf.desc[-1].add_paragraph("The isotropic and pseudo-elliptic cone frame 
order models consist of multiple solutions as the optimisation space contains 
multiple local minima.  Because of the constraint cone_theta_x <= 
cone_theta_y in the pseudo-ellipse model, there are exactly three local 
minima (out of 6 possible permutations).  However the cone_theta_x == 
cone_theta_y condition of the isotropic cone collapses this to two minima.  
The multiple minima correspond to permutations of the motional system - the 
eigenframe x, y and z-axes as well as the cone opening angles cone_theta_x, 
cone_theta_y, and cone_sigma_max associated with these axes.  But as the 
mechanics of the cone angles is not identical to that of the torsion angle, 
only one of the three local minima is the global minimum.")
 uf.desc[-1].add_paragraph("When optimising the pseudo-elliptic models, 
specifically the '%s' and '%s' model, any of the three local minima can be 
found.  Convergence to the global minimum is not guaranteed.  Therefore this 
user function can be used to permute the motional system to jump from one 
local minimum to the other.  Optimisation will be required as the permuted 
parameters will not be exactly at the minimum." % (MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_TORSIONLESS))
 table = uf_tables.add_table(label="table: frame_order.permute_axes 
combinations", caption="The motional eigenframe permutations for the 
frame_order.permute_axes user function.", caption_short="The permutations for 
the frame_order.permute_axes user function.")
 table.add_headings(["Permutation ",  "Axis inversion", "If x < y < z", "If x 
< z < y", "If z < x < y"])
@@ -193,7 +193,7 @@
 uf.desc[-1].add_prompt("relax> frame_order.permute_axes('A')")
 uf.backend = permute_axes
 uf.menu_text = "per&mute_axes"
-uf.wizard_height_desc = 550
+uf.wizard_height_desc = 580
 uf.wizard_size = (1000, 750)
 uf.wizard_image = WIZARD_IMAGE_PATH + 'frame_order.png'