Author: tlinnet
Date: Tue May 27 12:26:28 2014
New Revision: 23461
URL: http://svn.gna.org/viewcvs/relax?rev=23461&view=rev
Log:
Critical fix for the math domain catching of model TAP03.
The cathing of errors for off-resonance R1rho models was implemented wrong.
This was pointed out in the post
http://article.gmane.org/gmane.science.nmr.relax.devel/5938.
And post http://article.gmane.org/gmane.science.nmr.relax.devel/5944.
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=23461&r1=23460&r2=23461&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/tap03.py (original)
+++ branches/disp_speed/lib/dispersion/tap03.py Tue May 27 12:26:28 2014
@@ -60,7 +60,7 @@
"""
# Python module imports.
-from numpy import arctan2, array, isfinite, sin, sqrt, sum
+from numpy import arctan2, array, isfinite, min, 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):
@@ -114,6 +114,10 @@
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.
@@ -132,7 +136,7 @@
# Catch zeros (to avoid pointless mathematical operations).
# This will result in no exchange, returning flat lines.
if numer == 0.0:
- return array([r1rho_prime]*num_points)
+ 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
r23461 - /branches/disp_speed/lib/dispersion/tap03.py