r20297 - /branches/relax_disp/target_functions/relax_disp.py -- July 15, 2013 - 11:46

Author: bugman
Date: Mon Jul 15 11:46:41 2013
New Revision: 20297

URL: http://svn.gna.org/viewcvs/relax?rev=20297&view=rev
Log:
The chemical shift difference is now passed into lib.dispersion.ns_2site_star.

This is currently set to the fA parameter, though it is not yet clear if this 
is correct.


Modified:
    branches/relax_disp/target_functions/relax_disp.py

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=20297&r1=20296&r2=20297&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Mon Jul 15 11:46:41 
2013
@@ -514,15 +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, pB=pB, kex=kex, k_AB=k_AB, k_BA=k_BA, 
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, pB=pB, fA=dw_frq, kex=kex, k_AB=k_AB, k_BA=k_BA, 
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