r8756 - /1.3/test_suite/shared_data/align_data/CaM/generate_data.py -- February 09, 2009 - 11:20

Author: bugman
Date: Mon Feb  9 11:20:01 2009
New Revision: 8756

URL: http://svn.gna.org/viewcvs/relax?rev=8756&view=rev
Log:
The PCS is now calculated for each spin.


Modified:
    1.3/test_suite/shared_data/align_data/CaM/generate_data.py

Modified: 1.3/test_suite/shared_data/align_data/CaM/generate_data.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/generate_data.py?rev=8756&r1=8755&r2=8756&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/generate_data.py (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/generate_data.py Mon Feb  9 
11:20:01 2009
@@ -2,7 +2,7 @@
 
 # Python module imports.
 from numpy import dot, float64, sum, transpose, zeros
-from numpy.linalg import eigvals
+from numpy.linalg import eigvals, norm
 from os import sep
 import sys
 
@@ -92,7 +92,12 @@
     if spin.name == "CA":
         continue
 
-    pcs = 0.
+    # Calculate the distance between the PCS centre and the atom.
+    r = spin.pos - centre
+
+    # The PCS.
+    pcs = 1.0 / (4.0 * pi * norm(r)**3) * dot(transpose(r), dot(chi_tensor, 
r))
+
     # Write the PCS.
     pcs_file.write("%20s%10s%10s%10s%10s%30.11f\n" % (mol, res_num, 
res_name, spin.num, spin.name, pcs))