r6944 - /branches/rdc_analysis/maths_fns/alignment_tensor.py -- July 23, 2008 - 14:07

Author: bugman
Date: Wed Jul 23 13:33:22 2008
New Revision: 6944

URL: http://svn.gna.org/viewcvs/relax?rev=6944&view=rev
Log:
Wrote functions for all the alignment tensor gradients.


Modified:
    branches/rdc_analysis/maths_fns/alignment_tensor.py

Modified: branches/rdc_analysis/maths_fns/alignment_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/maths_fns/alignment_tensor.py?rev=6944&r1=6943&r2=6944&view=diff
==============================================================================
--- branches/rdc_analysis/maths_fns/alignment_tensor.py (original)
+++ branches/rdc_analysis/maths_fns/alignment_tensor.py Wed Jul 23 13:33:22 
2008
@@ -25,6 +25,106 @@
 
 # Python imports.
 from numpy.linalg import eigvals
+
+
+def dAi_dAxx(A):
+    """The dAi/dAxx gradient.
+
+    This function will modify the A matrix to be equal to::
+
+      dAi   | 1  0  0 |
+     ---- = | 0  0  0 |
+     dAxx   | 0  0 -1 |
+
+
+    @param A:   The alignment tensor object.
+    @type A:    numpy rank-2 3D tensor
+    """
+
+    # Set all elements.
+    A[0,0] = 1.0,  A[0,1] = 0.0,  A[0,2] = 0.0
+    A[1,0] = 0.0,  A[1,1] = 0.0,  A[1,2] = 0.0
+    A[2,0] = 0.0,  A[2,1] = 0.0,  A[2,2] = -1.0
+
+
+def dAi_dAyy(A):
+    """The dAi/dAyy gradient.
+
+    This function will modify the A matrix to be equal to::
+
+      dAi   | 0  0  0 |
+     ---- = | 0  1  0 |
+     dAyy   | 0  0 -1 |
+
+
+    @param A:   The alignment tensor object.
+    @type A:    numpy rank-2 3D tensor
+    """
+
+    # Set all elements.
+    A[0,0] = 0.0,  A[0,1] = 0.0,  A[0,2] = 0.0
+    A[1,0] = 0.0,  A[1,1] = 1.0,  A[1,2] = 0.0
+    A[2,0] = 0.0,  A[2,1] = 0.0,  A[2,2] = -1.0
+
+
+def dAi_dAxy(A):
+    """The dAi/dAxy gradient.
+
+    This function will modify the A matrix to be equal to::
+
+      dAi   | 0  1  0 |
+     ---- = | 1  0  0 |
+     dAxy   | 0  0  0 |
+
+
+    @param A:   The alignment tensor object.
+    @type A:    numpy rank-2 3D tensor
+    """
+
+    # Set all elements.
+    A[0,0] = 0.0,  A[0,1] = 1.0,  A[0,2] = 0.0
+    A[1,0] = 1.0,  A[1,1] = 0.0,  A[1,2] = 0.0
+    A[2,0] = 0.0,  A[2,1] = 0.0,  A[2,2] = 0.0
+
+
+def dAi_dAxz(A):
+    """The dAi/dAxz gradient.
+
+    This function will modify the A matrix to be equal to::
+
+      dAi   | 0  0  1 |
+     ---- = | 0  0  0 |
+     dAxz   | 1  0  0 |
+
+
+    @param A:   The alignment tensor object.
+    @type A:    numpy rank-2 3D tensor
+    """
+
+    # Set all elements.
+    A[0,0] = 0.0,  A[0,1] = 0.0,  A[0,2] = 1.0
+    A[1,0] = 0.0,  A[1,1] = 0.0,  A[1,2] = 0.0
+    A[2,0] = 1.0,  A[2,1] = 0.0,  A[2,2] = 0.0
+
+
+def dAi_dAyz(A):
+    """The dAi/dAyz gradient.
+
+    This function will modify the A matrix to be equal to::
+
+      dAi   | 0  0  0 |
+     ---- = | 0  0  1 |
+     dAyz   | 0  1  0 |
+
+
+    @param A:   The alignment tensor object.
+    @type A:    numpy rank-2 3D tensor
+    """
+
+    # Set all elements.
+    A[0,0] = 0.0,  A[0,1] = 0.0,  A[0,2] = 0.0
+    A[1,0] = 0.0,  A[1,1] = 0.0,  A[1,2] = 1.0
+    A[2,0] = 0.0,  A[2,1] = 1.0,  A[2,2] = 0.0
 
 
 def maxA(tensor):