r8757 - /1.3/test_suite/shared_data/align_data/CaM/generate_data.py -- February 09, 2009 - 11:30

Author: bugman
Date: Mon Feb  9 11:30:41 2009
New Revision: 8757

URL: http://svn.gna.org/viewcvs/relax?rev=8757&view=rev
Log:
Fixes for the PCS calculation.


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=8757&r1=8756&r2=8757&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 
11:30:41 2009
@@ -92,14 +92,19 @@
     if spin.name == "CA":
         continue
 
-    # Calculate the distance between the PCS centre and the atom.
+    # Calculate the distance between the PCS centre and the atom (in metres).
     r = spin.pos - centre
+    r = r * 10e-10
 
-    # The PCS.
-    pcs = 1.0 / (4.0 * pi * norm(r)**3) * dot(transpose(r), dot(chi_tensor, 
r))
+    # Unit vector.
+    r_hat = r / norm(r)
+
+    # The PCS (in ppm).
+    pcs = 1.0 / (4.0 * pi * norm(r)**3) * dot(transpose(r_hat), 
dot(chi_tensor, r_hat))
+    pcs = pcs * 1e6
 
     # Write the PCS.
-    pcs_file.write("%20s%10s%10s%10s%10s%30.11f\n" % (mol, res_num, 
res_name, spin.num, spin.name, pcs))
+    pcs_file.write("%20s%10s%10s%10s%10s%30.11g\n" % (mol, res_num, 
res_name, spin.num, spin.name, pcs))
 
     # RDC time, so skip protons now.
     if spin.name == "H":