r20333 - /branches/relax_disp/user_functions/relax_disp.py -- July 16, 2013 - 14:45

Author: bugman
Date: Tue Jul 16 14:45:20 2013
New Revision: 20333

URL: http://svn.gna.org/viewcvs/relax?rev=20333&view=rev
Log:
Added the 'NS 2-site' model to the relax_disp.select_model user function 
frontend.

This is the model of the numerical solution for the 2-site Bloch-McConnell 
equations.  It originates
as optimization function number 1 from the fitting_main_kex.py script from 
Mathilde Lescanne, Paul
Schanda, and Dominique Marion (see 
http://thread.gmane.org/gmane.science.nmr.relax.devel/4138,
https://gna.org/task/?7712#comment2 and 
https://gna.org/support/download.php?file_id=18262).

This commit follows step 2 of the relaxation dispersion model addition 
tutorial
(http://thread.gmane.org/gmane.science.nmr.relax.devel/3907).


Modified:
    branches/relax_disp/user_functions/relax_disp.py

Modified: branches/relax_disp/user_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/user_functions/relax_disp.py?rev=20333&r1=20332&r2=20333&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Tue Jul 16 14:45:20 2013
@@ -39,7 +39,7 @@
 from specific_analyses.relax_disp.disp_data import cpmg_frq, 
plot_disp_curves, plot_exp_curves, relax_time, spin_lock_field
 from specific_analyses.relax_disp.nessy import nessy_input
 from specific_analyses.relax_disp.sherekhan import sherekhan_input
-from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_RED, MODEL_DPL94, MODEL_IT99, MODEL_LM63, MODEL_M61, MODEL_M61B, 
MODEL_NOREX, MODEL_R2EFF, MODEL_NS_2SITE_STAR, MODEL_NS_2SITE_STAR_RED
+from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_RED, MODEL_DPL94, MODEL_IT99, MODEL_LM63, MODEL_M61, MODEL_M61B, 
MODEL_NOREX, MODEL_R2EFF, MODEL_NS_2SITE, MODEL_NS_2SITE_STAR, 
MODEL_NS_2SITE_STAR_RED
 from specific_analyses.setup import relax_disp_obj
 from user_functions.data import Uf_info; uf_info = Uf_info()
 from user_functions.objects import Desc_container
@@ -443,6 +443,7 @@
         "%s: {R20, ..., pA, dw, kex}" % MODEL_CR72_RED,
         "%s: {R20A, R20B, ..., pA, dw, kex}" % MODEL_CR72,
         "%s: {R20, ..., phi_ex, padw2, kex}" % MODEL_IT99,
+        "%s: {R20A, R20B, ..., pA, dw, kex}" % MODEL_NS_2SITE,
         "%s: {R20, ..., pA, dw, kex}" % MODEL_NS_2SITE_STAR_RED,
         "%s: {R20A, R20B, ..., pA, dw, kex}" % MODEL_NS_2SITE_STAR,
         "%s: {R1rho', ..., phi_ex, kex}" % MODEL_M61,
@@ -456,6 +457,7 @@
         MODEL_CR72_RED,
         MODEL_CR72,
         MODEL_IT99,
+        MODEL_NS_2SITE,
         MODEL_NS_2SITE_STAR_RED,
         MODEL_NS_2SITE_STAR,
         MODEL_M61,
@@ -488,6 +490,7 @@
 uf.desc[-1].add_paragraph("The Bloch-McConnell equations can also be solved 
numerically.  The numeric models are also dependent upon whether the data 
originates from a CPMG-type or R1rho-type experiment.  For the CPMG-type 
experiments, the currently supported models are:")
 uf.desc[-1].add_item_list_element("'%s'" % MODEL_R2EFF, "This is the model 
used to determine the R2eff values and errors required as the base data for 
all other models,")
 uf.desc[-1].add_item_list_element("'%s'" % MODEL_NOREX, "This is the model 
for no chemical exchange being present,")
+uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_2SITE, "The numerical 
solution for the 2-site Bloch-McConnell equations with parameters {R20A, 
R20B, ..., pA, dw, kex}.")
 uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_2SITE_STAR_RED, "The 
numerical solution for the 2-site Bloch-McConnell equations using complex 
conjugate matrices whereby the simplification R20A = R20B is assumed.  It has 
the parameters {R20, ..., pA, dw, kex}.")
 uf.desc[-1].add_item_list_element("'%s'" % MODEL_NS_2SITE_STAR, "The 
numerical solution for the 2-site Bloch-McConnell equations using complex 
conjugate matrices with parameters {R20A, R20B, ..., pA, dw, kex}.")
 uf.desc[-1].add_paragraph("For the R1rho-type experiment, only the base 
models are currently supported:")