Author: bugman
Date: Thu Aug 29 18:49:17 2013
New Revision: 20718
URL: http://svn.gna.org/viewcvs/relax?rev=20718&view=rev
Log:
Fixes for the DPL94 model to make it truly off-resonance.
The tilt angles and R1 data are now used by the target function.
Modified:
branches/relax_disp/lib/dispersion/dpl94.py
branches/relax_disp/target_functions/relax_disp.py
Modified: branches/relax_disp/lib/dispersion/dpl94.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/dpl94.py?rev=20718&r1=20717&r2=20718&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/dpl94.py (original)
+++ branches/relax_disp/lib/dispersion/dpl94.py Thu Aug 29 18:49:17 2013
@@ -29,15 +29,11 @@
The equation used is::
- phi_ex * kex
- R1rho = R1rho' + sin^2(theta) * ------------------ ,
- kex^2 + omega_sl^2
+ phi_ex
* kex
+ R1rho = R1.cos^2(theta) + R1rho'.sin^2(theta) + sin^2(theta) *
------------------ ,
+ kex^2 +
omega_sl^2
-where R1rho' is the R1rho value in the absence of exchange equal to::
-
- R1rho' = R1.cos^2(theta) + R2.sin^2(theta) ,
-
-theta is the rotating frame tilt angle, and::
+where theta is the rotating frame tilt angle, and::
phi_ex = pA * pB * delta_omega^2 ,
@@ -48,7 +44,7 @@
from math import cos, pi, sin
-def r1rho_DPL94(r1rho_prime=None, phi_ex=None, kex=None, theta=pi/2, R1=0.0,
spin_lock_fields=None, back_calc=None, num_points=None):
+def r1rho_DPL94(r1rho_prime=None, phi_ex=None, kex=None, theta=None, R1=0.0,
spin_lock_fields=None, back_calc=None, num_points=None):
"""Calculate the R1rho values for the DPL94 model.
See the module docstring for details.
@@ -60,8 +56,8 @@
@type phi_ex: float
@keyword kex: The kex parameter value (the exchange rate
in rad/s).
@type kex: float
- @keyword theta: The rotating frame tilt angle.
- @type theta: float
+ @keyword theta: The rotating frame tilt angles for each
dispersion point.
+ @type theta: numpy rank-1 float array
@keyword R1: The R1 relaxation rate.
@type R1: float
@keyword spin_lock_fields: The CPMG nu1 frequencies.
@@ -74,14 +70,16 @@
# Repetitive calculations (to speed up calculations).
kex2 = kex**2
- sin_theta2 = sin(theta)**2
- R1_R2 = R1 * cos(theta)**2 + r1rho_prime * sin(theta)**2
-
- # The numerator.
- numer = sin_theta2 * phi_ex * kex
# Loop over the dispersion points, back calculating the R1rho values.
for i in range(num_points):
+ # The non-Rex factors.
+ sin_theta2 = sin(theta[i])**2
+ R1_R2 = R1 * cos(theta[i])**2 + r1rho_prime * sin_theta2
+
+ # The numerator.
+ numer = sin_theta2 * phi_ex * kex
+
# Catch zeros (to avoid pointless mathematical operations).
if numer == 0.0:
back_calc[i] = R1_R2
Modified: branches/relax_disp/target_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/target_functions/relax_disp.py?rev=20718&r1=20717&r2=20718&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Thu Aug 29 18:49:17
2013
@@ -481,7 +481,7 @@
phi_ex_scaled = phi_ex[spin_index] * self.frqs[spin_index,
frq_index]**2
# Back calculate the R2eff values.
- r1rho_DPL94(r1rho_prime=R20[r20_index],
w=self.chemical_shifts[spin_index, frq_index], phi_ex=phi_ex_scaled, kex=kex,
spin_lock_fields=self.spin_lock_nu1, back_calc=self.back_calc[spin_index,
frq_index], num_points=self.num_disp_points)
+ r1rho_DPL94(r1rho_prime=R20[r20_index],
phi_ex=phi_ex_scaled, kex=kex, theta=self.tilt_angles[spin_index, frq_index],
R1=self.r1[spin_index, frq_index], spin_lock_fields=self.spin_lock_nu1,
back_calc=self.back_calc[spin_index, frq_index],
num_points=self.num_disp_points)
# For all missing data points, set the back-calculated value
to the measured values so that it has no effect on the chi-squared value.
for point_index in range(self.num_disp_points):
r20718 - in /branches/relax_disp: lib/dispersion/dpl94.py target_functions/relax_disp.py