r23303 - /branches/disp_speed/lib/dispersion/tsmfk01.py -- May 21, 2014 - 13:03

Author: tlinnet
Date: Wed May 21 13:03:07 2014
New Revision: 23303

URL: http://svn.gna.org/viewcvs/relax?rev=23303&view=rev
Log:
Align math-domain catching for model TSMFK01 with trunk implementation.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

This is to implement catching of math domain errors, before they occur.

The catching of errors have to be more careful.

Modified:
    branches/disp_speed/lib/dispersion/tsmfk01.py

Modified: branches/disp_speed/lib/dispersion/tsmfk01.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/tsmfk01.py?rev=23303&r1=23302&r2=23303&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/tsmfk01.py       (original)
+++ branches/disp_speed/lib/dispersion/tsmfk01.py       Wed May 21 13:03:07 
2014
@@ -67,7 +67,7 @@
 """
 
 # Python module imports.
-from numpy import abs, array, min, sin, isfinite, sum
+from numpy import array, min, sin, isfinite, sum
 
 
 def r2eff_TSMFK01(r20a=None, dw=None, k_AB=None, tcp=None, num_points=None):
@@ -91,15 +91,18 @@
     # Denominator.
     denom = dw * tcp
 
-    # Catch math domain error of dividing with 0.
-    # This is when sin(0).
-    if min(abs(denom)) == 0:
-        R2eff = array([1e100]*num_points)
-
-        return R2eff
-
     # The numerator.
     numer = sin(denom)
+
+    # Catch zeros (to avoid pointless mathematical operations).
+    # This will result in no exchange, returning flat lines.
+    if min(numer) == 0.0:
+        return r20a + k_AB
+
+    # Catch math domain error of dividing with 0.
+    # This is when sin(denom) = 0.
+    if min(denom) == 0.0:
+        return array([1e100]*num_points)
 
     # Calculate R2eff.
     R2eff = r20a + k_AB - k_AB * numer / denom