r11391 - /1.3/maths_fns/frame_order.py -- August 03, 2010 - 15:17

Author: bugman
Date: Tue Aug  3 15:17:54 2010
New Revision: 11391

URL: http://svn.gna.org/viewcvs/relax?rev=11391&view=rev
Log:
Added target function aliases for all 12 parameteric restriction models of 
the pseudo-ellipse.


Modified:
    1.3/maths_fns/frame_order.py

Modified: 1.3/maths_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/frame_order.py?rev=11391&r1=11390&r2=11391&view=diff
==============================================================================
--- 1.3/maths_fns/frame_order.py (original)
+++ 1.3/maths_fns/frame_order.py Tue Aug  3 15:17:54 2010
@@ -82,28 +82,35 @@
         if full_tensors != None:
             self.__init_tensors()
 
-        # The rigid model.
-        if model == 'rigid':
-            # Alias the target function.
+        # Optimisation to the 2nd degree Frame Order matrix components 
directly.
+        if model == 'iso cone, free rotor' and frame_order_2nd != None:
+            self.__init_iso_cone_elements(frame_order_2nd)
+
+        # The target function aliases.
+        if model == 'pseudo-ellipse':
+            self.func = self.func_pseudo_ellipse
+        elif model == 'pseudo-ellipse, torsionless':
+            self.func = self.func_pseudo_ellipse_torsionless
+        elif model == 'pseudo-ellipse, free rotor':
+            self.func = self.func_pseudo_ellipse_free_rotor
+        elif model == 'iso cone':
+            self.func = self.func_iso_cone
+        elif model == 'iso cone, torsionless':
+            self.func = self.func_iso_cone_torsionless
+        elif model == 'iso cone, free rotor':
+            self.func = self.func_iso_cone_free_rotor
+        elif model == 'line':
+            self.func = self.func_line
+        elif model == 'line, torsionless':
+            self.func = self.func_line_torsionless
+        elif model == 'line, free rotor':
+            self.func = self.func_line_free_rotor
+        elif model == 'rotor':
+            self.func = self.func_rotor
+        elif model == 'rigid':
             self.func = self.func_rigid
-
-        # Isotropic cone model.
-        if model == 'iso cone':
-            # Optimisation to the 2nd degree Frame Order matrix components 
directly.
-            if frame_order_2nd != None:
-                self.__init_iso_cone_elements(frame_order_2nd)
-
-            # The cone axis storage and molecular frame z-axis.
-            self.cone_axis = zeros(3, float64)
-            self.z_axis = array([0, 0, 1], float64)
-
-            # Alias the target function.
-            self.func = self.func_iso_cone
-
-        # Pseudo-ellipse cone model.
-        elif model == 'pseudo-ellipse':
-            # Alias the target function.
-            self.func = self.func_pseudo_ellipse
+        elif model == 'free rotor':
+            self.func = self.func_free_rotor
 
 
     def __init_tensors(self):
@@ -127,6 +134,10 @@
         self.rot = zeros((3, 3), float64)
         self.tensor_3D = zeros((3, 3), float64)
 
+        # The cone axis storage and molecular frame z-axis.
+        self.cone_axis = zeros(3, float64)
+        self.z_axis = array([0, 0, 1], float64)
+
         # Initialise the Frame Order matrices.
         self.frame_order_2nd = zeros((9, 9), float64)
 
@@ -199,7 +210,7 @@
         return chi2(self.red_tensors, self.red_tensors_bc, self.red_errors)
 
 
-    def func_iso_cone(self, params):
+    def func_iso_cone_free_rotor(self, params):
         """Target function for isotropic cone model optimisation using the 
alignment tensors.
 
         This function optimises against alignment tensors.