r20653 - /branches/relax_disp/target_functions/relax_disp.py -- August 20, 2013 - 23:15

Author: bugman
Date: Tue Aug 20 23:15:37 2013
New Revision: 20653

URL: http://svn.gna.org/viewcvs/relax?rev=20653&view=rev
Log:
Fix for converting dw from ppm to rad/s.

Progress sr #3071: https://gna.org/support/index.php?3071 - Implementation of 
Tollinger/Kay dispersion model (2001)
Following the guide at: 
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ 
gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@xxxxxxxxxxxxx>

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=20653&r1=20652&r2=20653&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Tue Aug 20 23:15:37 
2013
@@ -990,16 +990,19 @@
                 # The R20 index.
                 r20a_index = frq_index + spin_index*self.num_frq
 
+                # Convert dw from ppm to rad/s.
+                dw_frq = dw[spin_index] * self.frqs[spin_index, frq_index]
+
                 # Back calculate the R2eff values.
-                r2eff_TSMFK01(r20a=R20A[r20a_index], dw=phi_ex_scaled, 
kA=kA, 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_TSMFK01(r20a=R20A[r20a_index], dw=dw_frq, kA=kA, 
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