r7185 - /branches/rdc_analysis/generic_fns/align_tensor.py -- August 12, 2008 - 17:48

Author: bugman
Date: Tue Aug 12 17:04:13 2008
New Revision: 7185

URL: http://svn.gna.org/viewcvs/relax?rev=7185&view=rev
Log:
Updated the set() function to set the alignment tensor parameters rather than 
Saupe order matrix.


Modified:
    branches/rdc_analysis/generic_fns/align_tensor.py

Modified: branches/rdc_analysis/generic_fns/align_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/align_tensor.py?rev=7185&r1=7184&r2=7185&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/align_tensor.py (original)
+++ branches/rdc_analysis/generic_fns/align_tensor.py Tue Aug 12 17:04:13 2008
@@ -1168,11 +1168,11 @@
             Syz = geo_values[geo_params.index('Syz')]
 
             # Set the internal parameter values.
-            tensor.Sxx = Sxx
-            tensor.Syy = Syy
-            tensor.Sxy = Sxy
-            tensor.Sxz = Sxz
-            tensor.Syz = Syz
+            tensor.Axx = 2.0/3.0 * Sxx
+            tensor.Ayy = 2.0/3.0 * Syy
+            tensor.Axy = 2.0/3.0 * Sxy
+            tensor.Axz = 2.0/3.0 * Sxz
+            tensor.Ayz = 2.0/3.0 * Syz
 
         # The geometric parameter set {Szz, Sxxyy, Sxy, Sxz, Syz}.
         elif geo_params.count('Szz') == 1 and geo_params.count('Sxxyy') == 1 
and geo_params.count('Sxy') == 1 and geo_params.count('Sxz') == 1 and 
geo_params.count('Syz') == 1:
@@ -1184,11 +1184,11 @@
             Syz = geo_values[geo_params.index('Syz')]
 
             # Set the internal parameter values.
-            tensor.Sxx = -0.5*(Szz-Sxxyy)
-            tensor.Syy = -0.5*(Szz+Sxxyy)
-            tensor.Sxy = Sxy
-            tensor.Sxz = Sxz
-            tensor.Syz = Syz
+            tensor.Axx = 2.0/3.0 * -0.5*(Szz-Sxxyy)
+            tensor.Ayy = 2.0/3.0 * -0.5*(Szz+Sxxyy)
+            tensor.Axy = 2.0/3.0 * Sxy
+            tensor.Axz = 2.0/3.0 * Sxz
+            tensor.Ayz = 2.0/3.0 * Syz
 
         # The geometric parameter set {Axx, Ayy, Axy, Axz, Ayz}.
         elif geo_params.count('Axx') == 1 and geo_params.count('Ayy') == 1 
and geo_params.count('Axy') == 1 and geo_params.count('Axz') == 1 and 
geo_params.count('Ayz') == 1:
@@ -1200,11 +1200,11 @@
             Ayz = geo_values[geo_params.index('Ayz')]
 
             # Set the internal parameter values.
-            tensor.Sxx = 3.0/2.0 * Axx
-            tensor.Syy = 3.0/2.0 * Ayy
-            tensor.Sxy = 3.0/2.0 * Axy
-            tensor.Sxz = 3.0/2.0 * Axz
-            tensor.Syz = 3.0/2.0 * Ayz
+            tensor.Axx = Axx
+            tensor.Ayy = Ayy
+            tensor.Axy = Axy
+            tensor.Axz = Axz
+            tensor.Ayz = Ayz
 
         # The geometric parameter set {Azz, Axxyy, Axy, Axz, Ayz}.
         elif geo_params.count('Azz') == 1 and geo_params.count('Axxyy') == 1 
and geo_params.count('Axy') == 1 and geo_params.count('Axz') == 1 and 
geo_params.count('Ayz') == 1:
@@ -1216,11 +1216,11 @@
             Ayz = geo_values[geo_params.index('Ayz')]
 
             # Set the internal parameter values.
-            tensor.Sxx = 3.0/2.0 * -0.5*(Azz-Axxyy)
-            tensor.Syy = 3.0/2.0 * -0.5*(Azz+Axxyy)
-            tensor.Sxy = 3.0/2.0 * Axy
-            tensor.Sxz = 3.0/2.0 * Axz
-            tensor.Syz = 3.0/2.0 * Ayz
+            tensor.Axx = -0.5*(Azz-Axxyy)
+            tensor.Ayy = -0.5*(Azz+Axxyy)
+            tensor.Axy = Axy
+            tensor.Axz = Axz
+            tensor.Ayz = Ayz
 
         # The geometric parameter set {Pxx, Pyy, Pxy, Pxz, Pyz}.
         elif geo_params.count('Pxx') == 1 and geo_params.count('Pyy') == 1 
and geo_params.count('Pxy') == 1 and geo_params.count('Pxz') == 1 and 
geo_params.count('Pyz') == 1:
@@ -1232,11 +1232,11 @@
             Pyz = geo_values[geo_params.index('Pyz')]
 
             # Set the internal parameter values.
-            tensor.Sxx = 3.0/2.0 * (Pxx - 1.0/3.0)
-            tensor.Syy = 3.0/2.0 * (Pyy - 1.0/3.0)
-            tensor.Sxy = 3.0/2.0 * Pxy
-            tensor.Sxz = 3.0/2.0 * Pxz
-            tensor.Syz = 3.0/2.0 * Pyz
+            tensor.Axx = Pxx - 1.0/3.0
+            tensor.Ayy = Pyy - 1.0/3.0
+            tensor.Axy = Pxy
+            tensor.Axz = Pxz
+            tensor.Ayz = Pyz
 
         # The geometric parameter set {Pzz, Pxxyy, Pxy, Pxz, Pyz}.
         elif geo_params.count('Pzz') == 1 and geo_params.count('Pxxyy') == 1 
and geo_params.count('Pxy') == 1 and geo_params.count('Pxz') == 1 and 
geo_params.count('Pyz') == 1:
@@ -1248,11 +1248,11 @@
             Pyz = geo_values[geo_params.index('Pyz')]
 
             # Set the internal parameter values.
-            tensor.Sxx = 3.0/2.0 * (-0.5*(Pzz-Pxxyy) - 1.0/3.0)
-            tensor.Syy = 3.0/2.0 * (-0.5*(Pzz+Pxxyy) - 1.0/3.0)
-            tensor.Sxy = 3.0/2.0 * Pxy
-            tensor.Sxz = 3.0/2.0 * Pxz
-            tensor.Syz = 3.0/2.0 * Pyz
+            tensor.Axx = -0.5*(Pzz-Pxxyy) - 1.0/3.0
+            tensor.Ayy = -0.5*(Pzz+Pxxyy) - 1.0/3.0
+            tensor.Axy = Pxy
+            tensor.Axz = Pxz
+            tensor.Ayz = Pyz
 
         # Unknown parameter combination.
         else: