r5092 - /1.3/specific_fns/n_state_model.py -- February 21, 2008 - 11:18

Author: bugman
Date: Thu Feb 21 11:08:03 2008
New Revision: 5092

URL: http://svn.gna.org/viewcvs/relax?rev=5092&view=rev
Log:
The pivot-CoM vector is now stored in the data pipe.


Modified:
    1.3/specific_fns/n_state_model.py

Modified: 1.3/specific_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/n_state_model.py?rev=5092&r1=5091&r2=5092&view=diff
==============================================================================
--- 1.3/specific_fns/n_state_model.py (original)
+++ 1.3/specific_fns/n_state_model.py Thu Feb 21 11:08:03 2008
@@ -119,9 +119,11 @@
         else:
             cdp.CoM = generic_fns.structure.centre_of_mass()
 
+        # Calculate the vector between the pivot and CoM points.
+        cdp.pivot_CoM = array(cdp.CoM, float64) - array(cdp.pivot_point, 
float64)
+
         # Calculate the unit vector between the pivot and CoM points.
-        unit_vect = array(cdp.CoM, float64) - array(cdp.pivot_point, float64)
-        unit_vect = unit_vect / norm(unit_vect)
+        unit_vect = cdp.pivot_CoM / norm(unit_vect)
 
         # Initilise some data structures.
         R = zeros((3,3), float64)
@@ -158,6 +160,7 @@
         # Print out.
         print "\n%-40s %-20s" % ("Pivot point:", `cdp.pivot_point`)
         print "%-40s %-20s" % ("Moving domain CoM (prior to rotation):", 
`cdp.CoM`)
+        print "%-40s %-20s" % ("Pivot-CoM vector", `cdp.pivot_CoM`)
         print "%-40s %-20s" % ("Pivot-CoM unit vector:", `unit_vect`)
         print "%-40s %-20s" % ("Reduced CoM vector:", `cdp.red_CoM`)
         print "%-40s %-20s" % ("Full length rotated CoM vector:", 
`cdp.rot_CoM`)