r23766 - /branches/disp_spin_speed/target_functions/relax_disp.py -- June 10, 2014 - 01:02

Author: tlinnet
Date: Tue Jun 10 01:02:00 2014
New Revision: 23766

URL: http://svn.gna.org/viewcvs/relax?rev=23766&view=rev
Log:
Fixed that arrays are correctly initiated with one or zero values.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

Modified:
    branches/disp_spin_speed/target_functions/relax_disp.py

Modified: branches/disp_spin_speed/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=23766&r1=23765&r2=23766&view=diff
==============================================================================
--- branches/disp_spin_speed/target_functions/relax_disp.py     (original)
+++ branches/disp_spin_speed/target_functions/relax_disp.py     Tue Jun 10 
01:02:00 2014
@@ -417,11 +417,11 @@
             # All numpy arrays have to have same shape to allow to multiply 
together.
             # The dimensions should be [ei][si][mi][oi][di]. 
[Experiment][spins][spec. frq][offset][disp points].
             # The number of disp point can change per spectrometer, so we 
make the maximum size.
-            self.values_a = deepcopy(self.ones_a)
+            self.values_a = deepcopy(self.zeros_a)
             self.errors_a = deepcopy(self.ones_a)
             
             self.cpmg_frqs_a = deepcopy(self.ones_a)
-            self.num_disp_points_a = deepcopy(self.ones_a)
+            self.num_disp_points_a = deepcopy(self.zeros_a)
 
             self.frqs_a = deepcopy(self.zeros_a)
             self.spins_a = deepcopy(self.zeros_a)
@@ -548,6 +548,7 @@
 
         # Calculate pA and kex per frequency.
         pA_arr = pA*self.spins_a
+        # To kex, add 1 at end of array to prevent math errors.
         kex_arr = kex*self.spins_a + self.not_spins_a
         
         # Reshape R20A and R20B to per experiment, spin and frequency.
@@ -558,12 +559,15 @@
         R20A_axis = R20A_axis[:,:,:,None,None]
         R20B_axis = R20B_axis[:,:,:,None,None]
 
-        # Tile R20A and R20B according to maximum of dispersion points. 
Multiply with spin ON array. Add 1.
-        R20A_axis = np.tile(R20A_axis, (1, 1, 1, 1, 
self.max_num_disp_points)) * self.spins_a + self.not_spins_a
-        R20B_axis = np.tile(R20B_axis, (1, 1, 1, 1, 
self.max_num_disp_points)) * self.spins_a + self.not_spins_a
+        # Tile R20A and R20B according to maximum of dispersion points. 
Multiply with spin structure array.
+        R20A_axis = np.tile(R20A_axis, (1, 1, 1, 1, 
self.max_num_disp_points)) * self.spins_a
+        R20B_axis = np.tile(R20B_axis, (1, 1, 1, 1, 
self.max_num_disp_points)) * self.spins_a
 
         ## Back calculate the R2eff values.
         r2eff_CR72(r20a=R20A_axis, r20b=R20B_axis, pA=pA_arr, dw=dw_frq_a, 
kex=kex_arr, cpmg_frqs=self.cpmg_frqs_a, back_calc=self.back_calc_a, 
num_points=self.num_disp_points_a)
+
+        # Clean the data for all values, which is left over at the end of 
arrays.
+        self.back_calc_a = self.back_calc_a*self.spins_a
 
         ## 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.
         if self.has_missing: