r20284 - in /branches/relax_disp: lib/dispersion/ns_2site_star.py target_functions/relax_disp.py -- July 12, 2013 - 16:30

Author: bugman
Date: Fri Jul 12 16:30:03 2013
New Revision: 20284

URL: http://svn.gna.org/viewcvs/relax?rev=20284&view=rev
Log:
Added parameter conversions to go from pA and kex to kge and keg.

This is for the 'NS 2-site star' numerical model.  The conversions have been 
added to the start of
the target function to minimise mathematical operations to speed up the code.


Modified:
    branches/relax_disp/lib/dispersion/ns_2site_star.py
    branches/relax_disp/target_functions/relax_disp.py

Modified: branches/relax_disp/lib/dispersion/ns_2site_star.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/ns_2site_star.py?rev=20284&r1=20283&r2=20284&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/ns_2site_star.py (original)
+++ branches/relax_disp/lib/dispersion/ns_2site_star.py Fri Jul 12 16:30:03 
2013
@@ -50,9 +50,9 @@
     @type r20b:             float
     @keyword fg:            Unknown.
     @type fg:               unknown
-    @keyword kge:           The forward exchange rate.
+    @keyword kge:           The forward exchange rate from state A to state 
B.
     @type kge:              float
-    @keyword keg:           The reverse exchange rate.
+    @keyword keg:           The reverse exchange rate from state B to state 
A.
     @type keg:              float
     @keyword tcpmg:         Unknown.
     @type tcpmg:            unknown

Modified: branches/relax_disp/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/target_functions/relax_disp.py?rev=20284&r1=20283&r2=20284&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Fri Jul 12 16:30:03 
2013
@@ -495,6 +495,11 @@
         pA = params[self.end_index[2]]
         kex = params[self.end_index[2]+1]
 
+        # Once off parameter conversions.
+        pB = 1.0 - pA
+        kge = pA * kex
+        keg = pB * kex
+
         # Initialise.
         chi2_sum = 0.0
 
@@ -509,15 +514,15 @@
                 dw_frq = dw[spin_index] * self.frqs[spin_index, frq_index]
 
                 # Back calculate the R2eff values.
-                r2eff_ns_2site_star(r20a=R20A[r20_index], 
r20b=R20B[r20_index], pA=pA, dw=dw_frq, kex=kex, cpmg_frqs=self.cpmg_frqs, 
back_calc=self.back_calc[spin_index, frq_index], 
num_points=self.num_disp_points)
-
-                # For all missing data points, set the back-calculated value 
to the measured values so that it has no effect on the chi-squared value.
-                for point_index in range(self.num_disp_points):
-                    if self.missing[spin_index, frq_index, point_index]:
-                        self.back_calc[spin_index, frq_index, point_index] = 
self.values[spin_index, frq_index, point_index]
-
-                # Calculate and return the chi-squared value.
-                chi2_sum += chi2(self.values[spin_index, frq_index], 
self.back_calc[spin_index, frq_index], self.errors[spin_index, frq_index])
-
-        # Return the total chi-squared value.
-        return chi2_sum
+                r2eff_ns_2site_star(r20a=R20A[r20_index], 
r20b=R20B[r20_index], pA=pA, kge=kge, keg=keg, cpmg_frqs=self.cpmg_frqs, 
back_calc=self.back_calc[spin_index, frq_index], 
num_points=self.num_disp_points)
+
+                # For all missing data points, set the back-calculated value 
to the measured values so that it has no effect on the chi-squared value.
+                for point_index in range(self.num_disp_points):
+                    if self.missing[spin_index, frq_index, point_index]:
+                        self.back_calc[spin_index, frq_index, point_index] = 
self.values[spin_index, frq_index, point_index]
+
+                # Calculate and return the chi-squared value.
+                chi2_sum += chi2(self.values[spin_index, frq_index], 
self.back_calc[spin_index, frq_index], self.errors[spin_index, frq_index])
+
+        # Return the total chi-squared value.
+        return chi2_sum