Author: tlinnet
Date: Tue May 27 12:24:56 2014
New Revision: 23455
URL: http://svn.gna.org/viewcvs/relax?rev=23455&view=rev
Log:
Modified unit tests demonstrating edge cases 'no Rex' failures of the model
'TP02'.
The cathing of errors for off-resonance R1rho models was implemented wrong.
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 was pointed out in the post
http://article.gmane.org/gmane.science.nmr.relax.devel/5938.
This is to implement catching of math domain errors, before they occur.
These tests cover all parameter value combinations which result in no
exchange:
- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
- kex = 1e5,
Modified:
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py
Modified:
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py?rev=23455&r1=23454&r2=23455&view=diff
==============================================================================
--- branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py
(original)
+++ branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py
Tue May 27 12:24:56 2014
@@ -21,7 +21,7 @@
###############################################################################
# Python module imports.
-from numpy import array, float64, int16, pi, zeros
+from numpy import arctan2, array, cos, float64, int16, pi, sin, zeros
from unittest import TestCase
# relax module imports.
@@ -70,14 +70,17 @@
# Calculate the R1rho values.
R1rho = r1rho_TP02(r1rho_prime=self.r1rho_prime, omega=self.omega,
offset=self.offset, pA=self.pA, pB=pB, dw=dw_frq, kex=self.kex, R1=self.r1,
spin_lock_fields=spin_lock_omega1,
spin_lock_fields2=spin_lock_omega1_squared, num_points=self.num_points)
+ # Compare to function value.
+ Wa = self.omega # Larmor frequency [s^-1].
+ Wb = self.omega + dw_frq # Larmor frequency [s^-1].
+ W = self.pA * Wa + pB * Wb # Pop-averaged Larmor
frequency [s^-1].
+ d = W - self.offset # Offset of spin-lock from
pop-average.
+ theta = arctan2(spin_lock_omega1, d) # The rotating frame flip
angle.
+ r1rho_no_rex = self.r1 * cos(theta)**2 + self.r1rho_prime *
sin(theta)**2
# Check all R1rho values.
- if self.kex > 1.e5:
- for i in range(self.num_points):
- self.assertAlmostEqual(R1rho[i], self.r1, 6)
- else:
- for i in range(self.num_points):
- self.assertAlmostEqual(R1rho[i], self.r1rho_prime)
+ for i in range(self.num_points):
+ self.assertAlmostEqual(R1rho[i], r1rho_no_rex[i])
def param_conversion(self, pA=None, dw=None, sfrq=None,
spin_lock_nu1=None):
r23455 - /branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py