r23832 - /branches/disp_spin_speed/lib/dispersion/cr72.py -- June 11, 2014 - 14:05

Author: tlinnet
Date: Wed Jun 11 14:05:35 2014
New Revision: 23832

URL: http://svn.gna.org/viewcvs/relax?rev=23832&view=rev
Log:
Changed the catching when dw is zero, to use masked array.

Implemented backwards compability with unit tests.

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

Modified:
    branches/disp_spin_speed/lib/dispersion/cr72.py

Modified: branches/disp_spin_speed/lib/dispersion/cr72.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/cr72.py?rev=23832&r1=23831&r2=23832&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/cr72.py     (original)
+++ branches/disp_spin_speed/lib/dispersion/cr72.py     Wed Jun 11 14:05:35 
2014
@@ -92,8 +92,8 @@
 """
 
 # Python module imports.
-from numpy import allclose, arccosh, array, cos, cosh, isfinite, isnan, min, 
max, ndarray, ones, sqrt, sum, zeros
-from numpy.ma import masked_greater_equal
+from numpy import allclose, arccosh, array, cos, cosh, isfinite, isnan, 
fabs, min, max, ndarray, ones, sqrt, sum, zeros
+from numpy.ma import masked_greater_equal, masked_where
 
 # Repetitive calculations (to speed up calculations).
 eta_scale = 2.0**(-3.0/2.0)
@@ -123,6 +123,7 @@
     """
 
     # Flag to tell if values should be replaced if max_etapos in cosh 
function is violated.
+    t_dw_zero = False
     t_max_etapos = False
 
     # Catch parameter values that will result in no exchange, returning flat 
R2eff = R20 lines (when kex = 0.0, k_AB = 0.0).
@@ -131,10 +132,10 @@
             back_calc[:] = r20a
             return
 
-    # Test if dw is zero.
-    if allclose(dw, zeros(dw.shape)):
-        back_calc[:] = r20a
-        return
+    # Test if dw is zero. Wait for replacement, since this is spin specific.
+    if min(fabs(dw)) == 0.0:
+        t_dw_zero = True
+        mask_dw_zero = masked_where(dw == 0.0, dw)
 
     # The B population.
     pB = 1.0 - pA
@@ -188,8 +189,19 @@
     R2eff = r20_kex - cpmg_frqs * arccosh( fact )
 
     # Replace data in array.
+    if t_dw_zero:
+        if isinstance(r20a, float):
+            back_calc[:] = array([r20a]*num_points)
+            return
+        else:
+            R2eff[mask_dw_zero.mask] = r20a[mask_dw_zero.mask]
+
     if t_max_etapos:
-        R2eff[mask_max_etapos.mask] = r20a[mask_max_etapos.mask]
+        if isinstance(r20a, float):
+            back_calc[:] = array([r20a]*num_points)
+            return
+        else:
+            R2eff[mask_max_etapos.mask] = r20a[mask_max_etapos.mask]
 
     # Catch errors, taking a sum over array is the fastest way to check for
     # +/- inf (infinity) and nan (not a number).