r14976 - /1.3/specific_fns/frame_order.py -- November 07, 2011 - 15:38

Author: bugman
Date: Mon Nov  7 15:38:34 2011
New Revision: 14976

URL: http://svn.gna.org/viewcvs/relax?rev=14976&view=rev
Log:
Fixes for the Monte Carlo simulations of the iso cone, free rotor frame order 
model.

The derivative cone_theta parameter (calculated from cone_s1) now is handled 
in the Monte Carlo
simulations and an error analysis on it is performed.


Modified:
    1.3/specific_fns/frame_order.py

Modified: 1.3/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/frame_order.py?rev=14976&r1=14975&r2=14976&view=diff
==============================================================================
--- 1.3/specific_fns/frame_order.py (original)
+++ 1.3/specific_fns/frame_order.py Mon Nov  7 15:38:34 2011
@@ -739,10 +739,10 @@
             ave_pos_alpha, ave_pos_beta, ave_pos_gamma, eigen_alpha, 
eigen_beta, eigen_gamma, cone_theta, cone_sigma_max = param_vector
         elif cdp.model in ['iso cone, torsionless']:
             ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi, cone_theta = 
param_vector
-            ave_pos_alpha = 0.0
+            ave_pos_alpha = None
         elif cdp.model in ['iso cone, free rotor']:
             ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi, cone_s1 = 
param_vector
-            ave_pos_alpha = 0.0
+            ave_pos_alpha = None
         elif cdp.model == 'line':
             ave_pos_alpha, ave_pos_beta, ave_pos_gamma, eigen_alpha, 
eigen_beta, eigen_gamma, cone_theta_x, cone_sigma_max = param_vector
         elif cdp.model in ['line, torsionless', 'line, free rotor']:
@@ -751,7 +751,7 @@
             ave_pos_alpha, ave_pos_beta, ave_pos_gamma, axis_theta, 
axis_phi, cone_sigma_max = param_vector
         elif cdp.model in ['free rotor']:
             ave_pos_beta, ave_pos_gamma, axis_theta, axis_phi = param_vector
-            ave_pos_alpha = 0.0
+            ave_pos_alpha = None
         elif cdp.model == 'rigid':
             ave_pos_alpha, ave_pos_beta, ave_pos_gamma = param_vector
 
@@ -1402,6 +1402,11 @@
             # Increment.
             inc = inc + 1
 
+        # Add some additional parameters.
+        if cdp.model == 'iso cone, free rotor' and inc == index:
+            setattr(cdp, 'cone_theta_err', error)
+
+
 
     def set_selected_sim(self, model_info, select_sim):
         """Set the simulation selection flag for the spin.
@@ -1421,6 +1426,10 @@
 
         # Get the parameter object names.
         param_names = self.data_names(set='params')
+
+        # Add some additional parameters.
+        if cdp.model == 'iso cone, free rotor':
+            param_names.append('cone_theta')
 
         # Get the minimisation statistic object names.
         min_names = self.data_names(set='min')
@@ -1509,14 +1518,21 @@
         # Parameter increment counter.
         inc = 0
 
+        # Get the parameter object names.
+        param_names = self.data_names(set='params')
+
         # Loop over the parameters.
-        for param in self.data_names(set='params'):
+        for param in param_names:
             # Return the parameter array.
             if index == inc:
                 return getattr(cdp, param + "_sim")
 
             # Increment.
             inc = inc + 1
+
+        # Add some additional parameters.
+        if cdp.model == 'iso cone, free rotor' and inc == index:
+            return getattr(cdp, 'cone_theta_sim')
 
 
     def sim_return_selected(self, model_info):