Author: tlinnet
Date: Mon May 26 23:09:54 2014
New Revision: 23444
URL: http://svn.gna.org/viewcvs/relax?rev=23444&view=rev
Log:
Added 8 unit tests demonstrating edge case 'no Rex' failures of the model
'TP02'.
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.
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 = 1e20,
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=23444&r1=23443&r2=23444&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
Mon May 26 23:09:54 2014
@@ -25,11 +25,11 @@
from unittest import TestCase
# relax module imports.
-from lib.dispersion.dpl94 import r1rho_DPL94
+from lib.dispersion.tp02 import r1rho_TP02
-class Test_dpl94(TestCase):
- """Unit tests for the lib.dispersion.dpl94 relax module."""
+class Test_tp02(TestCase):
+ """Unit tests for the lib.dispersion.tp02 relax module."""
def setUp(self):
"""Set up for all unit tests."""
@@ -38,7 +38,12 @@
# The R1rho_prime parameter value (R1rho with no exchange).
- self.r1rho_prime = 2.5
+ self.r1rho_prime = 5.0
+ # The chemical shifts in rad/s. This is only used for
off-resonance R1rho models.
+ self.omega = -35670.44192
+ # The structure of spin-lock or hard pulse offsets in rad/s.
+ self.offset = -35040.3526693
+
# Population of ground state.
self.pA = 0.9
# The chemical exchange difference between states A and B in ppm.
@@ -48,8 +53,6 @@
self.r1 = 1.0
# The spin-lock field strengths in Hertz.
self.spin_lock_nu1 = array([ 1000., 1500., 2000., 2500., 3000.,
3500., 4000., 4500., 5000., 5500., 6000.])
- # The rotating frame tilt angles for each dispersion point.
- self.theta = array([1.5707963267948966, 1.5707963267948966,
1.5707963267948966, 1.5707963267948966, 1.5707963267948966,
1.5707963267948966, 1.5707963267948966, 1.5707963267948966,
1.5707963267948966, 1.5707963267948966, 1.5707963267948966])
# The spin Larmor frequencies.
self.sfrq = 599.8908617*1E6
@@ -62,14 +65,19 @@
"""Calculate and check the R1rho values."""
# Parameter conversions.
- phi_ex_scaled, spin_lock_omega1_squared =
self.param_conversion(pA=self.pA, dw=self.dw, sfrq=self.sfrq,
spin_lock_nu1=self.spin_lock_nu1)
+ pB, dw_frq, spin_lock_omega1, spin_lock_omega1_squared =
self.param_conversion(pA=self.pA, dw=self.dw, sfrq=self.sfrq,
spin_lock_nu1=self.spin_lock_nu1)
# Calculate the R1rho values.
- R1rho = r1rho_DPL94(r1rho_prime=self.r1rho_prime,
phi_ex=phi_ex_scaled, kex=self.kex, theta=self.theta, R1=self.r1,
spin_lock_fields2=spin_lock_omega1_squared, num_points=self.num_points)
+ 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)
+
# Check all R1rho values.
- for i in range(self.num_points):
- self.assertAlmostEqual(R1rho[i], self.r1rho_prime)
+ 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)
def param_conversion(self, pA=None, dw=None, sfrq=None,
spin_lock_nu1=None):
@@ -83,7 +91,7 @@
@type sfrq: float
@keyword spin_lock_nu1: The spin-lock field strengths in Hertz.
@type spin_lock_nu1: float
- @return: The parameters {phi_ex_scaled, k_BA}.
+ @return: The parameters {pB, dw_frq,
spin_lock_omega1, spin_lock_omega1_squared}.
@rtype: tuple of float
"""
@@ -93,21 +101,21 @@
# Calculate spin Larmor frequencies in 2pi.
frqs = sfrq * 2 * pi
- # The phi_ex parameter value (pA * pB * delta_omega^2).
- phi_ex = pA * pB * dw**2
+ # Convert dw from ppm to rad/s.
+ dw_frq = dw * frqs
- # Convert phi_ex from ppm^2 to (rad/s)^2.
- phi_ex_scaled = phi_ex * frqs**2
+ # The R1rho spin-lock field strengths (in rad.s-1).
+ spin_lock_omega1 = (2. * pi * spin_lock_nu1)
# The R1rho spin-lock field strengths squared (in rad^2.s^-2).
- spin_lock_omega1_squared = (2. * pi * spin_lock_nu1)**2
+ spin_lock_omega1_squared = spin_lock_omega1**2
# Return all values.
- return phi_ex_scaled, spin_lock_omega1_squared
+ return pB, dw_frq, spin_lock_omega1, spin_lock_omega1_squared
- def test_dpl94_no_rex1(self):
- """Test the r1rho_dpl94() function for no exchange when dw =
0.0."""
+ def test_tp02_no_rex1(self):
+ """Test the r1rho_tp02() function for no exchange when dw = 0.0."""
# Parameter reset.
self.dw = 0.0
@@ -116,8 +124,8 @@
self.calc_r1rho()
- def test_dpl94_no_rex2(self):
- """Test the r1rho_dpl94() function for no exchange when pA =
1.0."""
+ def test_tp02_no_rex2(self):
+ """Test the r1rho_tp02() function for no exchange when pA = 1.0."""
# Parameter reset.
self.pA = 1.0
@@ -126,8 +134,8 @@
self.calc_r1rho()
- def test_dpl94_no_rex3(self):
- """Test the r1rho_dpl94() function for no exchange when kex =
0.0."""
+ def test_tp02_no_rex3(self):
+ """Test the r1rho_tp02() function for no exchange when kex =
0.0."""
# Parameter reset.
self.kex = 0.0
@@ -136,8 +144,8 @@
self.calc_r1rho()
- def test_dpl94_no_rex4(self):
- """Test the r1rho_dpl94() function for no exchange when dw = 0.0
and pA = 1.0."""
+ def test_tp02_no_rex4(self):
+ """Test the r1rho_tp02() function for no exchange when dw = 0.0
and pA = 1.0."""
# Parameter reset.
self.pA = 1.0
@@ -147,8 +155,8 @@
self.calc_r1rho()
- def test_dpl94_no_rex5(self):
- """Test the r1rho_dpl94() function for no exchange when dw = 0.0
and kex = 0.0."""
+ def test_tp02_no_rex5(self):
+ """Test the r1rho_tp02() function for no exchange when dw = 0.0
and kex = 0.0."""
# Parameter reset.
self.dw = 0.0
@@ -158,8 +166,8 @@
self.calc_r1rho()
- def test_dpl94_no_rex6(self):
- """Test the r1rho_dpl94() function for no exchange when pA = 1.0
and kex = 0.0."""
+ def test_tp02_no_rex6(self):
+ """Test the r1rho_tp02() function for no exchange when pA = 1.0
and kex = 0.0."""
# Parameter reset.
self.pA = 1.0
@@ -169,8 +177,8 @@
self.calc_r1rho()
- def test_dpl94_no_rex7(self):
- """Test the r1rho_dpl94() function for no exchange when dw = 0.0,
pA = 1.0, and kex = 0.0."""
+ def test_tp02_no_rex7(self):
+ """Test the r1rho_tp02() function for no exchange when dw = 0.0,
pA = 1.0, and kex = 0.0."""
# Parameter reset.
self.dw = 0.0
@@ -178,3 +186,13 @@
# Calculate and check the R1rho values.
self.calc_r1rho()
+
+
+ def test_tp02_no_rex8(self):
+ """Test the r1rho_tp02() function for no exchange when kex =
1e20."""
+
+ # Parameter reset.
+ self.kex = 1e20
+
+ # Calculate and check the R2eff values.
+ self.calc_r1rho()
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
relax-commits@xxxxxxx
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
Re: r23444 - /branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tp02.py