r20413 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- July 19, 2013 - 15:31

Author: bugman
Date: Fri Jul 19 15:31:06 2013
New Revision: 20413

URL: http://svn.gna.org/viewcvs/relax?rev=20413&view=rev
Log:
Added support to the relaxation dispersion analysis for the 'LM63 3-site' 
model parameters.

This is the Luz and Meiboom 1963 analytic model for three exchanging sites.

This commit follows step 3 of the relaxation dispersion model addition 
tutorial
(http://thread.gmane.org/gmane.science.nmr.relax.devel/3907).


Modified:
    branches/relax_disp/specific_analyses/relax_disp/api.py

Modified: branches/relax_disp/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=20413&r1=20412&r2=20413&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Fri Jul 19 
15:31:06 2013
@@ -87,9 +87,13 @@
         self.PARAMS.add('pA', scope='spin', default=0.5, desc='The 
population for state A', set='params', py_type=float, 
grace_string='\\qp\\sA\\N\\Q', err=True, sim=True)
         self.PARAMS.add('pB', scope='spin', default=0.5, desc='The 
population for state B', set='params', py_type=float, 
grace_string='\\qp\\sB\\N\\Q', err=True, sim=True)
         self.PARAMS.add('phi_ex', scope='spin', default=5.0, desc='The 
phi_ex = pA.pB.dw**2 value (ppm^2)', set='params', py_type=float, 
grace_string='\\xF\\B\\sex\\N = \\q p\\sA\\N.p\\sB\\N.\\xDw\\B\\S2\\N\\Q  
(ppm\\S2\\N)', err=True, sim=True)
+        self.PARAMS.add('phi_ex_B', scope='spin', default=5.0, desc='The 
fast exchange factor between sites A and B (ppm^2)', set='params', 
py_type=float, grace_string='\\xF\\B\\sex,B\\N (ppm\\S2\\N)', err=True, 
sim=True)
+        self.PARAMS.add('phi_ex_C', scope='spin', default=5.0, desc='The 
fast exchange factor between sites A and C (ppm^2)', set='params', 
py_type=float, grace_string='\\xF\\B\\sex,C\\N (ppm\\S2\\N)', err=True, 
sim=True)
         self.PARAMS.add('padw2', scope='spin', default=1.0, desc='The 
pA.dw**2 value (ppm^2)', set='params', py_type=float, 
grace_string='\\qp\\sA\\N.\\xDw\\B\\S2\\N\\Q  (ppm\\S2\\N)', err=True, 
sim=True)
         self.PARAMS.add('dw', scope='spin', default=0.0, desc='The chemical 
shift difference between states A and B (in ppm)', set='params', 
py_type=float, grace_string='\\q\\xDw\\B\\Q (ppm)', err=True, sim=True)
         self.PARAMS.add('kex', scope='spin', default=10000.0, desc='The 
exchange rate', set='params', py_type=float, grace_string='\\qk\\sex\\N\\Q 
(rad.s\\S-1\\N)', err=True, sim=True)
+        self.PARAMS.add('kB', scope='spin', default=10000.0, 
desc='Approximate chemical exchange rate constant between sites A and B 
(rad.s^-1)', set='params', py_type=float, grace_string='\\qk\\sB\\N\\Q 
(rad.s\\S-1\\N)', err=True, sim=True)
+        self.PARAMS.add('kC', scope='spin', default=10000.0, 
desc='Approximate chemical exchange rate constant between sites A and C 
(rad.s^-1)', set='params', py_type=float, grace_string='\\qk\\sC\\N\\Q 
(rad.s\\S-1\\N)', err=True, sim=True)
         self.PARAMS.add('tex', scope='spin', default=1.0/20000.0, desc='The 
time of exchange (tex = 1/(2kex))', set='params', py_type=float, 
grace_string='\\q\\xt\\B\\sex\\N\\Q (s.rad\\S-1\\N)', err=True, sim=True)
         self.PARAMS.add('ka', scope='spin', default=10000.0, desc='The 
exchange rate from state A to state B', set='params', py_type=float, 
grace_string='\\qk\\sA\\N\\Q (rad.s\\S-1\\N)', err=True, sim=True)
         self.PARAMS.add('params', scope='spin', desc='The model parameters', 
py_type=list)