r24403 - /branches/frame_order_cleanup/specific_analyses/frame_order/data.py -- July 02, 2014 - 11:59

Author: bugman
Date: Wed Jul  2 11:59:23 2014
New Revision: 24403

URL: http://svn.gna.org/viewcvs/relax?rev=24403&view=rev
Log:
The frame order generate_pivot() function can now return the pivots for Monte 
Carlo simulations.

This is the specific_analyses.frame_order.data.generate_pivot() function.  
The sim_index argument
has been added to the function which will allow the pivots from the Monte 
Carlo simulations to be
returned.  If the pivot was fixed, then the original pivot will be returned 
instead.


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

Modified: branches/frame_order_cleanup/specific_analyses/frame_order/data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/data.py?rev=24403&r1=24402&r2=24403&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/data.py  
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/data.py  Wed 
Jul  2 11:59:23 2014
@@ -95,13 +95,15 @@
         return cdp.domain[id]
 
 
-def generate_pivot(order=1):
+def generate_pivot(order=1, sim_index=None):
     """Create and return the given pivot.
 
-    @keyword order: The pivot number with 1 corresponding to the first 
pivot, 2 to the second, etc.
-    @type order:    int
-    @return:        The give pivot point.
-    @rtype:         numpy 3D rank-1 float64 array
+    @keyword order:     The pivot number with 1 corresponding to the first 
pivot, 2 to the second, etc.
+    @type order:        int
+    @keyword sim_index: The optional Monte Carlo simulation index.  If 
provided, the pivot for the given simulation will be returned instead.
+    @type sim_index:    None or int
+    @return:            The give pivot point.
+    @rtype:             numpy 3D rank-1 float64 array
     """
 
     # Initialise.
@@ -110,16 +112,24 @@
     # The double rotor parameterisation.
     if cdp.model in ['double rotor']:
         # The 2nd pivot point (the centre of the frame).
-        pivot_2nd = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z], float64)
+        if sim_index != None and hasattr(cdp, 'pivot_x_sim'):
+            pivot_2nd = array([cdp.pivot_x_sim[sim_index], 
cdp.pivot_y_sim[sim_index], cdp.pivot_z_sim[sim_index]], float64)
+        else:
+            pivot_2nd = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z], 
float64)
 
         # Generate the first pivot.
         if order == 1:
             # The eigenframe.
             frame = zeros((3, 3), float64)
-            euler_to_R_zyz(cdp.eigen_alpha, cdp.eigen_beta, cdp.eigen_gamma, 
frame)
+            if sim_index != None and hasattr(cdp, 'pivot_disp_sim'):
+                euler_to_R_zyz(cdp.eigen_alpha_sim[sim_index], 
cdp.eigen_beta_sim[sim_index], cdp.eigen_gamma_sim[sim_index], frame)
+                pivot_disp = cdp.pivot_disp_sim[sim_index]
+            else:
+                euler_to_R_zyz(cdp.eigen_alpha, cdp.eigen_beta, 
cdp.eigen_gamma, frame)
+                pivot_disp = cdp.pivot_disp
 
             # The 1st pivot.
-            pivot = pivot_2nd + frame[:, 2] * cdp.pivot_disp
+            pivot = pivot_2nd + frame[:, 2] * pivot_disp
 
         # Alias the 2nd pivot.
         elif order == 2:
@@ -127,7 +137,10 @@
 
     # All other models.
     elif order == 1:
-        pivot = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z], float64)
+        if sim_index != None and hasattr(cdp, 'pivot_x_sim'):
+            pivot = array([cdp.pivot_x_sim[sim_index], 
cdp.pivot_y_sim[sim_index], cdp.pivot_z_sim[sim_index]], float64)
+        else:
+            pivot = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z], float64)
 
     # Return the pivot.
     return pivot