Author: bugman
Date: Sun Jun 9 22:31:27 2013
New Revision: 20000
URL: http://svn.gna.org/viewcvs/relax?rev=20000&view=rev
Log:
Added the DPL94 model equations to the relax library.
This is the David, Perlman and London 1994 R1rho 2-site fast exchange model.
This commit follows step 3 of the relaxation dispersion model addition
tutorial
(http://thread.gmane.org/gmane.science.nmr.relax.devel/3907).
Added:
branches/relax_disp/lib/dispersion/dpl94.py
- copied, changed from r19997, branches/relax_disp/lib/dispersion/m61.py
Modified:
branches/relax_disp/lib/dispersion/__init__.py
Modified: branches/relax_disp/lib/dispersion/__init__.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/__init__.py?rev=20000&r1=19999&r2=20000&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/__init__.py (original)
+++ branches/relax_disp/lib/dispersion/__init__.py Sun Jun 9 22:31:27 2013
@@ -24,6 +24,7 @@
__all__ = [
'cr72',
+ 'dpl94',
'lm63',
'm61',
'm61b',
Copied: branches/relax_disp/lib/dispersion/dpl94.py (from r19997,
branches/relax_disp/lib/dispersion/m61.py)
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/dpl94.py?p2=branches/relax_disp/lib/dispersion/dpl94.py&p1=branches/relax_disp/lib/dispersion/m61.py&r1=19997&r2=20000&rev=20000&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/m61.py (original)
+++ branches/relax_disp/lib/dispersion/dpl94.py Sun Jun 9 22:31:27 2013
@@ -21,31 +21,35 @@
###############################################################################
# Module docstring.
-"""The Meiboom (1961) 2-site fast exchange R1rho model.
+"""The Davis, Perlman and London (1994) 2-site fast exchange R1rho model.
-This module is for the function, gradient and Hessian of the M61 model. The
model is named after the reference:
+This module is for the function, gradient and Hessian of the DPL94 model.
The model is named after the reference:
- Meiboom S. (1961). Nuclear magnetic resonance study of the proton
transfer in water. J. Chem. Phys., 34, 375-388. (U{DOI:
10.1063/1.1700960<http://dx.doi.org/10.1063/1.1700960>}).
+ Davis, D. G., Perlman, M. E. and London, R. E. (1994). Direct
measurements of the dissociation-rate constant for inhibitor-enzyme complexes
via the T1rho and T2 (CPMG) methods. J. Magn. Reson, Series B, 104, 266-275.
(U{DOI: 10.1006/jmrb.1994.1084<http://dx.doi.org/10.1006/jmrb.1994.1084>})
-The equation used is:
+The equation used is::
- phi_ex * kex
- R1rho = R1rho' + sin^2(theta) * ----------------- ,
- kex^2 + omega_e^2
+ phi_ex * kex
+ R1rho = R1rho' + sin^2(theta) * ------------------ ,
+ kex^2 + omega_sl^2
-where R1rho' is the R1rho value in the absence of exchange, theta is the
rotating frame tilt angle,
+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::
phi_ex = pA * pB * delta_omega^2 ,
-kex is the chemical exchange rate constant, pA and pB are the populations of
states A and B, delta_omega is the chemical shift difference between the two
states, and omega_e is the effective field in the rotating frame.
+kex is the chemical exchange rate constant, pA and pB are the populations of
states A and B, delta_omega is the chemical shift difference between the two
states, and omega_sl is the spin-lock field strength.
"""
# Python module imports.
from math import cos, pi, sin
-def r1rho_M61(r1rho_prime=None, phi_ex=None, kex=None, theta=pi/2, R1=0.0,
spin_lock_fields=None, back_calc=None, num_points=None):
- """Calculate the R2eff values for the M61 model.
+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):
+ """Calculate the R1rho values for the DPL94 model.
See the module docstring for details.
r20000 - in /branches/relax_disp/lib/dispersion: __init__.py dpl94.py