r23301 - /branches/disp_speed/lib/dispersion/tap03.py -- May 21, 2014 - 13:03

Author: tlinnet
Date: Wed May 21 13:03:04 2014
New Revision: 23301

URL: http://svn.gna.org/viewcvs/relax?rev=23301&view=rev
Log:
Align math-domain catching for model TAP03 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/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=23301&r1=23300&r2=23301&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/tap03.py (original)
+++ branches/disp_speed/lib/dispersion/tap03.py Wed May 21 13:03:04 2014
@@ -111,28 +111,17 @@
     # The gamma factor.
     sigma = pB*da + pA*db
     sigma2 = sigma**2
-    gamma_denom = (sigma2 + kex2 + spin_lock_fields2)**2
 
-    # Catch math domain error of dividing with 0.
-    # This is when gamma_denom =0.
-    if min(abs(gamma_denom)) == 0:
-        R1rho = array([1e100]*num_points)
+    gamma = 1.0 + phi_ex*(sigma2 - kex2 + spin_lock_fields2) / (sigma2 + 
kex2 + spin_lock_fields2)**2
 
-        return R1rho
-
-    gamma = 1.0 + phi_ex*(sigma2 - kex2 + spin_lock_fields2) / gamma_denom
+    # 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.
     weff2 = gamma*spin_lock_fields2 + d**2       # 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)
@@ -144,22 +133,18 @@
     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 - 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:
-        R1rho = array([1e100]*num_points)
-
-        return R1rho
-
-    # Catch math domain error of dividing with 0.
-    # This is when gamma =0.
-    if min(abs(gamma)) == 0:
-        R1rho = array([1e100]*num_points)
-
-        return R1rho
+        return array([1e100]*num_points)
 
     # R1rho calculation.
     R1rho = R1_cos_theta2 + R1rho_prime_sin_theta2 + hat_sin_theta2 * numer 
/ denom / gamma