r5096 - /1.3/specific_fns/n_state_model.py -- February 21, 2008 - 11:25

Author: bugman
Date: Thu Feb 21 11:25:57 2008
New Revision: 5096

URL: http://svn.gna.org/viewcvs/relax?rev=5096&view=rev
Log:
The ave pivot-CoM vector is now correctly calculated, and the full length 
vect is now separate.


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=5096&r1=5095&r2=5096&view=diff
==============================================================================
--- 1.3/specific_fns/n_state_model.py (original)
+++ 1.3/specific_fns/n_state_model.py Thu Feb 21 11:25:57 2008
@@ -147,7 +147,10 @@
         cdp.ave_pivot_CoM_red = norm(cdp.ave_unit_pivot_CoM)
 
         # The aveage pivot-CoM vector.
-        cdp.ave_pivot_CoM = norm(cdp.pivot_CoM) * cdp.ave_unit_pivot_CoM / 
cdp.ave_pivot_CoM_red
+        cdp.ave_pivot_CoM = norm(cdp.pivot_CoM) * cdp.ave_unit_pivot_CoM
+
+        # The full length rotated pivot-CoM vector.
+        cdp.full_ave_pivot_CoM = cdp.ave_pivot_CoM / cdp.ave_pivot_CoM_red
 
         # The cone angle for diffusion on an axially symmetric cone.
         cdp.theta_diff_on_cone = acos(cdp.ave_pivot_CoM_red)
@@ -164,6 +167,7 @@
         print "%-40s %-20s" % ("Pivot-CoM unit vector:", `unit_vect`)
         print "%-40s %-20s" % ("Average of the unit pivot-CoM vectors:", 
`cdp.ave_unit_pivot_CoM`)
         print "%-40s %-20s" % ("Average of the pivot-CoM vector:", 
`cdp.ave_pivot_CoM`)
+        print "%-40s %-20s" % ("Full length rotated pivot-CoM vector:", 
`cdp.full_ave_pivot_CoM`)
         print "%-40s %-20s" % ("Length reduction from unity:", 
`cdp.ave_pivot_CoM_red`)
         print "%-40s %.5f rad (%.5f deg)" % ("Cone angle (diffusion on a 
cone)", cdp.theta_diff_on_cone, cdp.theta_diff_on_cone / (2*pi) *360.)
         print "%-40s S_cone = %.5f (S^2 = %.5f)" % ("S_cone (diffusion on a 
cone)", cdp.S_diff_on_cone, cdp.S_diff_on_cone**2)