r23858 - in /branches/frame_order_cleanup/specific_analyses/frame_order: parameter_object.py parameters.py -- June 12, 2014 - 10:47

Author: bugman
Date: Thu Jun 12 10:47:31 2014
New Revision: 23858

URL: http://svn.gna.org/viewcvs/relax?rev=23858&view=rev
Log:
Reparameterisation of the double rotor frame order model.

The two axes defined by spherical angles have been replaced by a full 
eigenframe and the second
pivot has been replaced by a single displacement along the z-axis of the 
eigenframe.


Modified:
    
branches/frame_order_cleanup/specific_analyses/frame_order/parameter_object.py
    branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/parameter_object.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/parameter_object.py?rev=23858&r1=23857&r2=23858&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/parameter_object.py
      (original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/parameter_object.py
      Thu Jun 12 10:47:31 2014
@@ -51,6 +51,7 @@
         self._add('pivot_x', scope='global', units='Angstrom', desc='The 
pivot point position x coordinate', py_type=float, set='params', err=True, 
sim=True)
         self._add('pivot_y', scope='global', units='Angstrom', desc='The 
pivot point position y coordinate', py_type=float, set='params', err=True, 
sim=True)
         self._add('pivot_z', scope='global', units='Angstrom', desc='The 
pivot point position z coordinate', py_type=float, set='params', err=True, 
sim=True)
+        self._add('pivot_disp', scope='global', units='Angstrom', desc='The 
2nd pivot point displacement - the minimum distance between the two rotor 
axes', py_type=float, set='params', err=True, sim=True)
         self._add('ave_pos_x', scope='global', units='Angstrom', desc='The 
average position x translation', py_type=float, set='params', err=True, 
sim=True)
         self._add('ave_pos_y', scope='global', units='Angstrom', desc='The 
average position y translation', py_type=float, set='params', err=True, 
sim=True)
         self._add('ave_pos_z', scope='global', units='Angstrom', desc='The 
average position z translation', py_type=float, set='params', err=True, 
sim=True)

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py?rev=23858&r1=23857&r2=23858&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py  
  (original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py  
  Thu Jun 12 10:47:31 2014
@@ -214,11 +214,9 @@
         cdp.params.append('pivot_y')
         cdp.params.append('pivot_z')
 
-        # Double rotor.
-        if cdp.model == 'double rotor':
-            cdp.params.append('pivot_x_2')
-            cdp.params.append('pivot_y_2')
-            cdp.params.append('pivot_z_2')
+    # The 2nd pivot point parameters - the minimum inter rotor axis distance.
+    if cdp.model in ['double rotor']:
+        cdp.params.append('pivot_disp')
 
     # The average domain position translation parameters.
     cdp.params.append('ave_pos_x')
@@ -232,20 +230,15 @@
     cdp.params.append('ave_pos_gamma')
 
     # Frame order eigenframe - the full frame.
-    if cdp.model in ['pseudo-ellipse', 'pseudo-ellipse, torsionless', 
'pseudo-ellipse, free rotor']:
+    if cdp.model in ['pseudo-ellipse', 'pseudo-ellipse, torsionless', 
'pseudo-ellipse, free rotor', 'double rotor']:
         cdp.params.append('eigen_alpha')
         cdp.params.append('eigen_beta')
         cdp.params.append('eigen_gamma')
 
     # Frame order eigenframe - the isotropic cone axis.
-    if cdp.model in ['iso cone', 'iso cone, torsionless', 'iso cone, free 
rotor', 'double rotor']:
+    if cdp.model in ['iso cone', 'iso cone, torsionless', 'iso cone, free 
rotor']:
         cdp.params.append('axis_theta')
         cdp.params.append('axis_phi')
-
-    # Frame order eigenframe - the second rotation axis.
-    if cdp.model in ['double rotor']:
-        cdp.params.append('axis_theta_2')
-        cdp.params.append('axis_phi_2')
 
     # Frame order eigenframe - the rotor axis alpha angle.
     if cdp.model in ['rotor', 'free rotor']:
@@ -272,5 +265,5 @@
 
     # Initialise the parameters in the current data pipe.
     for param in cdp.params:
-        if not param in ['pivot_x', 'pivot_y', 'pivot_z', 'pivot_x_2', 
'pivot_y_2', 'pivot_z_2'] and not hasattr(cdp, param):
+        if not param in ['pivot_x', 'pivot_y', 'pivot_z'] and not 
hasattr(cdp, param):
             setattr(cdp, param, 0.0)