r23443 - /branches/disp_speed/lib/dispersion/tap03.py -- May 26, 2014 - 23:09

Author: tlinnet
Date: Mon May 26 23:09:52 2014
New Revision: 23443

URL: http://svn.gna.org/viewcvs/relax?rev=23443&view=rev
Log:
Critical fix for the math domain catching of model TAP03.

This was discovered with the added 8 unit tests demonstrating edge case 'no 
Rex' failures.

This follows from the ideas in the post 
http://article.gmane.org/gmane.science.nmr.relax.devel/5858.
This is related to: task #7793: (https://gna.org/task/?7793) Speed-up of 
dispersion models.

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

Modified:
    branches/disp_speed/lib/dispersion/tap03.py

Modified: branches/disp_speed/lib/dispersion/tap03.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/tap03.py?rev=23443&r1=23442&r2=23443&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/tap03.py (original)
+++ branches/disp_speed/lib/dispersion/tap03.py Mon May 26 23:09:52 2014
@@ -60,7 +60,7 @@
 """
 
 # Python module imports.
-from numpy import abs, arctan2, array, isfinite, min, sin, sqrt, sum
+from numpy import arctan2, array, isfinite, sin, sqrt, sum
 
 
 def r1rho_TAP03(r1rho_prime=None, omega=None, offset=None, pA=None, pB=None, 
dw=None, kex=None, R1=0.0, spin_lock_fields=None, spin_lock_fields2=None, 
num_points=None):
@@ -114,10 +114,6 @@
 
     gamma = 1.0 + phi_ex*(sigma2 - kex2 + spin_lock_fields2) / (sigma2 + 
kex2 + spin_lock_fields2)**2
 
-    # Bad gamma.
-    if min(gamma) < 0.0:
-        return array([1e100]*num_points)
-
     # Special omega values.
     waeff2 = gamma*spin_lock_fields2 + da**2     # Effective field at A.
     wbeff2 = gamma*spin_lock_fields2 + db**2     # Effective field at B.
@@ -135,17 +131,12 @@
 
     # 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
+    if numer == 0.0:
+        return array([r1rho_prime]*num_points)
 
     # Denominator.
     denom = waeff2*wbeff2/weff2 + kex2 - 2.0*hat_sin_theta2*phi_ex + (1.0 - 
gamma)*spin_lock_fields2
  
-    # Catch math domain error of dividing with 0.
-    # This is when denom =0.
-    if min(abs(denom)) == 0:
-        return array([1e100]*num_points)
-
     # R1rho calculation.
     R1rho = R1_cos_theta2 + R1rho_prime_sin_theta2 + hat_sin_theta2 * numer 
/ denom / gamma
 
@@ -154,4 +145,4 @@
     if not isfinite(sum(R1rho)):
         R1rho = array([1e100]*num_points)
 
-    return R1rho
+    return R1rho