r22941 - /trunk/target_functions/relax_disp.py -- May 03, 2014 - 21:35

Author: tlinnet
Date: Sat May  3 21:35:11 2014
New Revision: 22941

URL: http://svn.gna.org/viewcvs/relax?rev=22941&view=rev
Log:
Correctly implemented the target function for model B14.

sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014) 
B14 model - 2-site exact solution model for all time scales.

"This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_function
 "

The B14 model is explained in: http://wiki.nmr-relax.com/B14.

Modified:
    trunk/target_functions/relax_disp.py

Modified: trunk/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/target_functions/relax_disp.py?rev=22941&r1=22940&r2=22941&view=diff
==============================================================================
--- trunk/target_functions/relax_disp.py        (original)
+++ trunk/target_functions/relax_disp.py        Sat May  3 21:35:11 2014
@@ -201,7 +201,7 @@
                 for mi in range(len(values[ei][0])):
                     self.num_disp_points[ei][si].append([])
                     self.num_offsets[ei][si].append([])
-                    
+
                     # The offset data.
                     if len(offset[ei][si][mi]):
                         self.num_offsets[ei][si][mi] = 
len(self.offset[ei][si][mi])
@@ -275,7 +275,7 @@
             self.M0 = zeros(9, float64)
 
         # Special CPMG-type data structures.
-        if model in [MODEL_MMQ_CR72, MODEL_NS_CPMG_2SITE_3D, 
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED, 
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_MMQ_2SITE, 
MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR, MODEL_TSMFK01]:
+        if model in [MODEL_B14, MODEL_MMQ_CR72, MODEL_NS_CPMG_2SITE_3D, 
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED, 
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_MMQ_2SITE, 
MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR, MODEL_TSMFK01]:
             # The number of CPMG blocks.
             self.power = []
             for ei in range(self.num_exp):
@@ -786,8 +786,33 @@
         pA = params[self.end_index[2]]
         kex = params[self.end_index[2]+1]
 
-        # Calculate and return the chi-squared value.
-        return self.calc_CR72_chi2(R20A=R20A, R20B=R20B, dw=dw, pA=pA, 
kex=kex)
+        # Initialise.
+        chi2_sum = 0.0
+
+        # Loop over the spins.
+        for si in range(self.num_spins):
+            # Loop over the spectrometer frequencies.
+            for mi in range(self.num_frq):
+                # The R20 index.
+                r20_index = mi + si*self.num_frq
+
+                # Convert dw from ppm to rad/s.
+                dw_frq = dw[si] * self.frqs[0][si][mi]
+
+                # Back calculate the R2eff values.
+                r2eff_B14(r20a=R20A[r20_index], r20b=R20B[r20_index], pA=pA, 
dw=dw_frq, kex=kex, power=self.power[0][mi], 
relax_time=self.relax_times[0][mi], tcp=self.tau_cpmg[0][mi], 
back_calc=self.back_calc[0][si][mi][0], 
num_points=self.num_disp_points[0][si][mi][0])
+
+                # 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 di in range(self.num_disp_points[0][si][mi][0]):
+                    if self.missing[0][si][mi][0][di]:
+                        self.back_calc[0][si][mi][0][di] = 
self.values[0][si][mi][0][di]
+
+                # Calculate and return the chi-squared value.
+                chi2_sum += chi2(self.values[0][si][mi][0], 
self.back_calc[0][si][mi][0], self.errors[0][si][mi][0])
+
+        # Return the total chi-squared value.
+        return chi2_sum
+
 
 
     def func_CR72(self, params):