r23839 - /branches/disp_spin_speed/lib/dispersion/cr72.py -- June 11, 2014 - 15:25

Author: tlinnet
Date: Wed Jun 11 15:25:32 2014
New Revision: 23839

URL: http://svn.gna.org/viewcvs/relax?rev=23839&view=rev
Log:
Replaced the temporary variable R2eff with back_calc, and used numpy subtract 
to speed up.

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=23839&r1=23838&r2=23839&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/cr72.py     (original)
+++ branches/disp_spin_speed/lib/dispersion/cr72.py     Wed Jun 11 15:25:32 
2014
@@ -92,7 +92,7 @@
 """
 
 # Python module imports.
-from numpy import arccosh, array, cos, cosh, isfinite, fabs, min, max, sqrt, 
sum
+from numpy import arccosh, array, cos, cosh, isfinite, fabs, min, max, sqrt, 
subtract, sum
 from numpy.ma import fix_invalid, masked_greater_equal, masked_less, 
masked_where
 
 # Repetitive calculations (to speed up calculations).
@@ -181,8 +181,8 @@
         back_calc[:] = r20_kex
         return
 
-    # Calculate R2eff.
-    R2eff = r20_kex - cpmg_frqs * arccosh( fact )
+    # Calculate R2eff. This uses the temporary buffer and fill directly to 
back_calc.
+    subtract(r20_kex, cpmg_frqs * arccosh( fact ), out=back_calc)
 
     # Replace data in array.
     # If dw is zero.
@@ -191,7 +191,7 @@
             back_calc[:] = array([r20a]*num_points)
             return
         else:
-            R2eff[mask_dw_zero.mask] = r20a[mask_dw_zero.mask]
+            back_calc[mask_dw_zero.mask] = r20a[mask_dw_zero.mask]
 
     # If eta_pos above 700.
     if t_max_etapos:
@@ -199,12 +199,10 @@
             back_calc[:] = array([r20a]*num_points)
             return
         else:
-            R2eff[mask_max_etapos.mask] = r20a[mask_max_etapos.mask]
+            back_calc[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).
-    if not isfinite(sum(R2eff)):
+    if not isfinite(sum(back_calc)):
         # Replaces nan, inf, etc. with fill value.
-        fix_invalid(R2eff, copy=False, fill_value=1e100)
-
-    back_calc[:] = R2eff
+        fix_invalid(back_calc, copy=False, fill_value=1e100)