r19856 - /branches/relax_disp/user_functions/relax_disp.py -- June 03, 2013 - 20:42

Author: bugman
Date: Mon Jun  3 20:42:15 2013
New Revision: 19856

URL: http://svn.gna.org/viewcvs/relax?rev=19856&view=rev
Log:
Added the M61 model to the relax_disp.select_model user function frontend.

This is the Meiboom 1961 model for 2-site fast exchange for R1rho-type 
experiments.


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=19856&r1=19855&r2=19856&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Mon Jun  3 20:42:15 2013
@@ -39,7 +39,7 @@
 from specific_analyses.relax_disp.disp_data import cpmg_frq, 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_LM63, 
MODEL_NOREX, MODEL_R2EFF
+from specific_analyses.relax_disp.variables import MODEL_CR72, MODEL_LM63, 
MODEL_M61, MODEL_NOREX, MODEL_R2EFF
 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
@@ -463,13 +463,15 @@
         "%s: {R2eff/R1rho, I0}" % MODEL_R2EFF,
         "%s: {R20, ...}" % MODEL_NOREX,
         "%s: {R20, ..., phi_ex, kex}" % MODEL_LM63,
-        "%s: {R20, ..., pA, dw, kex}" % MODEL_CR72
+        "%s: {R20, ..., pA, dw, kex}" % MODEL_CR72,
+        "%s: {R1rho', ..., phi_ex, kex}" % MODEL_M61
     ],
     wiz_combo_data = [
         MODEL_R2EFF,
         MODEL_NOREX,
         MODEL_LM63,
-        MODEL_CR72
+        MODEL_CR72,
+        MODEL_M61
     ],
     wiz_read_only = True
 )
@@ -483,6 +485,7 @@
 uf.desc[-1].add_paragraph("For the R1rho-type experiment, the currently 
supported models are:")
 uf.desc[-1].add_item_list_element("'%s'" % MODEL_R2EFF, "This is the same 
model model as for the CPMG-type experiments except that the R1rho and not 
R2eff values are determined.")
 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_M61, "The Meiboom (1961) 
2-site fast exchange equation with parameters {R1rho', phi_ex, kex},")
 uf.desc[-1].add_paragraph("Except for '%s', these CPMG and R1rho models are 
fit to clusterings of spins, or spin blocks.  The models are described in 
more detail below." % MODEL_R2EFF)
 # R2eff model.
 uf.desc.append(Desc_container("The R2eff model"))
@@ -563,6 +566,21 @@
 
     zeta = -2delta_omega (pA.kex - pB.kex).\
 """)
+# M61 model.
+uf.desc.append(Desc_container("The M61 2-site fast exchange R1rho model"))
+uf.desc[-1].add_paragraph("This is the model for 2-site fast exchange for 
R1rho-type experiments.  It is selected by setting the model to '%s', here 
named after Meiboom 1961.  The equation for the exchange process is:" % 
MODEL_M61)
+uf.desc[-1].add_verbatim("""\
+                                      phi_ex * kex
+    R1rho = R1rho' + sin^2(theta) * ----------------- ,
+                                    kex^2 + omega_e^2
+""")
+uf.desc[-1].add_paragraph("where R1rho' is the R1rho value in the absence of 
exchange, theta is the rotating frame tilt angle,")
+uf.desc[-1].add_verbatim("""\
+    phi_ex = pA * pB * delta_omega^2 ,\
+""")
+uf.desc[-1].add_paragraph("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.")
+uf.desc[-1].add_paragraph("The reference for this equation is:")
+uf.desc[-1].add_list_element("Meiboom S. (1961).  Nuclear magnetic resonance 
study of the proton transfer in water.  J. Chem. Phys., 34, 375-388.  (DOI: 
10.1063/1.1700960).")
 # Prompt examples.
 uf.desc.append(Desc_container("Prompt examples"))
 uf.desc[-1].add_paragraph("To pick the 2-site fast exchange model for all 
selected spins, type one of:")