r23834 - /branches/disp_spin_speed/lib/dispersion/cr72.py -- June 11, 2014 - 14:54

Author: tlinnet
Date: Wed Jun 11 14:54:37 2014
New Revision: 23834

URL: http://svn.gna.org/viewcvs/relax?rev=23834&view=rev
Log:
Implemented masked replacement if fact is less that 1.0.

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=23834&r1=23833&r2=23834&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/cr72.py     (original)
+++ branches/disp_spin_speed/lib/dispersion/cr72.py     Wed Jun 11 14:54:37 
2014
@@ -93,7 +93,7 @@
 
 # Python module imports.
 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
+from numpy.ma import masked_greater_equal, masked_less, masked_where
 
 # Repetitive calculations (to speed up calculations).
 eta_scale = 2.0**(-3.0/2.0)
@@ -125,6 +125,7 @@
     # Flag to tell if values should be replaced if max_etapos in cosh 
function is violated.
     t_dw_zero = False
     t_max_etapos = False
+    t_min_fact = False
 
     # Catch parameter values that will result in no exchange, returning flat 
R2eff = R20 lines (when kex = 0.0, k_AB = 0.0).
     # Test if pA or kex is zero.
@@ -182,13 +183,16 @@
     # The arccosh argument - catch invalid values.
     fact = Dpos * cosh(etapos) - Dneg * cos(etaneg)
     if min(fact) < 1.0:
-        back_calc[:] = r20_kex
-        return
+        t_min_fact = True
+        mask_min_fact = masked_less(fact, 1.0)
+        # To prevent math errors, set fact to 1.
+        fact[mask_min_etapos.mask] = 1.0
 
     # Calculate R2eff.
     R2eff = r20_kex - cpmg_frqs * arccosh( fact )
 
     # Replace data in array.
+    # If dw is zero.
     if t_dw_zero:
         if isinstance(r20a, float):
             back_calc[:] = array([r20a]*num_points)
@@ -196,12 +200,21 @@
         else:
             R2eff[mask_dw_zero.mask] = r20a[mask_dw_zero.mask]
 
+    # If eta_pos above 700.
     if t_max_etapos:
         if isinstance(r20a, float):
             back_calc[:] = array([r20a]*num_points)
             return
         else:
             R2eff[mask_max_etapos.mask] = r20a[mask_max_etapos.mask]
+
+    # If fact < 1.0
+    if t_min_fact:
+        if isinstance(r20a, float):
+            back_calc[:] = array([r20a]*num_points)
+            return
+        else:
+            R2eff[mask_min_fact.mask] = r20a[mask_min_fact.mask]
 
     # Catch errors, taking a sum over array is the fastest way to check for
     # +/- inf (infinity) and nan (not a number).