r6909 - /branches/rdc_analysis/data/align_tensor.py -- July 09, 2008 - 18:41

Author: bugman
Date: Wed Jul  9 18:41:40 2008
New Revision: 6909

URL: http://svn.gna.org/viewcvs/relax?rev=6909&view=rev
Log:
Created the tensor_5D automatically generated object to AlignTensorData.


Modified:
    branches/rdc_analysis/data/align_tensor.py

Modified: branches/rdc_analysis/data/align_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/data/align_tensor.py?rev=6909&r1=6908&r2=6909&view=diff
==============================================================================
--- branches/rdc_analysis/data/align_tensor.py (original)
+++ branches/rdc_analysis/data/align_tensor.py Wed Jul  9 18:41:40 2008
@@ -467,6 +467,39 @@
     tensor[0, 1] = tensor[1, 0] = Sxy
     tensor[0, 2] = tensor[2, 0] = Sxz
     tensor[1, 2] = tensor[2, 1] = Syz
+
+    # Return the tensor.
+    return tensor
+
+
+def calc_tensor_5D(Sxx, Syy, Szz, Sxy, Sxz, Syz):
+    """Function for calculating the alignment tensor in the 5D vector 
notation.
+
+    @param Sxx:     The Sxx tensor element.
+    @type Sxx:      float
+    @param Syy:     The Syy tensor element.
+    @type Syy:      float
+    @param Szz:     The Szz tensor element.
+    @type Szz:      float
+    @param Sxy:     The Sxy tensor element.
+    @type Sxy:      float
+    @param Sxz:     The Sxz tensor element.
+    @type Sxz:      float
+    @param Syz:     The Syz tensor element.
+    @type Syz:      float
+    @return:        The alignment 5D tensor (within the structural frame).
+    @rtype:         numpy rank-1 5D tensor
+    """
+
+    # Initialise the tensor.
+    tensor = zeros(5, float64)
+
+    # Populate the tensor.
+    tensor[0] = Sxx
+    tensor[1] = Syy
+    tensor[2] = Sxy
+    tensor[3] = Sxz
+    tensor[4] = Syz
 
     # Return the tensor.
     return tensor
@@ -530,6 +563,7 @@
     yield ('tensor_diag',   ['Sxx', 'Syy', 'Sxy', 'Sxz', 'Syz'],            
['tensor', 'rotation'])
     yield ('rotation',      ['alpha', 'beta', 'gamma'],                     
['Sxx_unit', 'Syy_unit', 'Szz_unit'])
     yield ('tensor',        ['Sxx', 'Syy', 'Sxy', 'Sxz', 'Syz'],            
['Sxx', 'Syy', 'Szz', 'Sxy', 'Sxz', 'Syz'])
+    yield ('tensor_5D',     ['Sxx', 'Syy', 'Sxy', 'Sxz', 'Syz'],            
['Sxx', 'Syy', 'Szz', 'Sxy', 'Sxz', 'Syz'])