r23302 - /branches/disp_speed/lib/dispersion/tp02.py -- May 21, 2014 - 13:03

Author: tlinnet
Date: Wed May 21 13:03:06 2014
New Revision: 23302

URL: http://svn.gna.org/viewcvs/relax?rev=23302&view=rev
Log:
Align math-domain catching for model TP02 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/tp02.py

Modified: branches/disp_speed/lib/dispersion/tp02.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/tp02.py?rev=23302&r1=23301&r2=23302&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/tp02.py  (original)
+++ branches/disp_speed/lib/dispersion/tp02.py  Wed May 21 13:03:06 2014
@@ -113,13 +113,6 @@
     wbeff2 = spin_lock_fields2 + db2       # Effective field at B.
     weff2 = spin_lock_fields2 + d2         # Effective field at pop-average.
 
-    # Catch math domain error of dividing with 0.
-    # This is when weff2 = 0.
-    if min(abs(weff2)) == 0:
-        R2eff = array([1e100]*num_points)
-
-        return R2eff
-
     # The rotating frame flip angle.
     theta = arctan2(spin_lock_fields, d)
 
@@ -128,6 +121,11 @@
     R1_cos_theta2 = R1 * (1.0 - sin_theta2)
     R1rho_prime_sin_theta2 = r1rho_prime * sin_theta2
 
+    # Catch zeros (to avoid pointless mathematical operations).
+    # This will result in no exchange, returning flat lines.
+    if min(numer) == 0.0:
+        return R1_cos_theta2 + R1rho_prime_sin_theta2
+
     # Denominator.
     denom = waeff2 * wbeff2 / weff2 + kex2
     #denom_extended = waeff2*wbeff2/weff2+kex2-2*sin_theta2*pA*pB*dw**2
@@ -135,9 +133,7 @@
     # Catch math domain error of dividing with 0.
     # This is when denom=0.
     if min(abs(denom)) == 0:
-        R1rho = array([1e100]*num_points)
-
-        return R1rho
+        return array([1e100]*num_points)
 
     # R1rho calculation.
     R1rho = R1_cos_theta2 + R1rho_prime_sin_theta2 + sin_theta2 * numer / 
denom