r19812 - /branches/relax_disp/user_functions/relax_disp.py -- May 31, 2013 - 10:22

Author: bugman
Date: Fri May 31 10:22:00 2013
New Revision: 19812

URL: http://svn.gna.org/viewcvs/relax?rev=19812&view=rev
Log:
Updated the relax_disp.select_model user function frontend for the CR72 
dispersion model.

This includes fixing the parameter list and the equations presented to the 
user.


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=19812&r1=19811&r2=19812&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Fri May 31 10:22:00 2013
@@ -462,7 +462,7 @@
     wiz_combo_choices = [
         "%s: {R2eff/R1rho, I0}" % MODEL_R2EFF,
         "%s: {R20, phi_ex, kex}" % MODEL_LM63,
-        "%s: {R2A, kA, dw}" % MODEL_CR72
+        "%s: {R20, pA, dw, kex}" % MODEL_CR72
     ],
     wiz_combo_data = [
         MODEL_R2EFF,
@@ -517,12 +517,12 @@
 """)
 uf.desc[-1].add_paragraph("kex is the chemical exchange rate constant, pA 
and pB are the populations of states A and B, and delta_omega is the chemical 
shift difference between the two states.")
 uf.desc[-1].add_paragraph("The reference for this equation is:")
-uf.desc[-1].add_list_element("Luz, S. and Meiboom S. (1963).  Nuclear 
Magnetic Resonance study of protolysis of trimethylammonium ion in aqueous 
solution - order of reaction with respect to solvent.  J. Chem. Phys., 39, 
366-370 (DOI: 10.1063/1.1734254).")
+uf.desc[-1].add_list_element("Luz, S. and Meiboom S. (1963).  Nuclear 
Magnetic Resonance study of protolysis of trimethylammonium ion in aqueous 
solution - order of reaction with respect to solvent.  J. Chem. Phys., 39, 
366-370.  (DOI: 10.1063/1.1734254).")
 # CR72 model.
 uf.desc.append(Desc_container("The CR72 2-site CPMG model"))
-uf.desc[-1].add_paragraph("This is the model for 2-site exchange on all 
times scales, named after Carver and Richards 1972.  Is it selected by 
setting the model to '%s'.  The equation is:" % MODEL_CR72)
-uf.desc[-1].add_verbatim("""\
-    R2eff = 1/2 [ R2A0 + R2B0  + kex - 2 * nu_cpmg cosh^-1 (D+ * cosh(eta+) 
- D- * cos(eta-) ] ,\
+uf.desc[-1].add_paragraph("This is the model for 2-site exchange on all 
times scales (with the constraint that pA > pB), named after Carver and 
Richards 1972.  Is it selected by setting the model to '%s'.  The equation 
is:" % MODEL_CR72)
+uf.desc[-1].add_verbatim("""\
+    R2eff = 1/2 [ R2A0 + R2B0 + kex - 2.nu_cpmg.cosh^-1 (D+.cosh(eta+) - 
D-.cos(eta-) ] ,\
 """)
 uf.desc[-1].add_paragraph("where:")
 uf.desc[-1].add_verbatim("""\
@@ -539,7 +539,18 @@
     zeta = 2delta_omega (R2A0 - R2B0 - pA.kex + pB.kex).\
 """)
 uf.desc[-1].add_paragraph("The reference for this equation is:")
-uf.desc[-1].add_list_element("Carver, J. P. and Richards, R. E. (1972).  
General 2-site solution for chemical exchange produced dependence of T2 upon 
Carr-Purcell pulse separation.  J. Magn. Reson., 6, 89-105 (DOI: 
10.1016/0022-2364(72)90090-X).")
+uf.desc[-1].add_list_element("Carver, J. P. and Richards, R. E. (1972).  
General 2-site solution for chemical exchange produced dependence of T2 upon 
Carr-Purcell pulse separation.  J. Magn. Reson., 6, 89-105.  (DOI: 
10.1016/0022-2364(72)90090-X).")
+uf.desc[-1].add_paragraph("For this model, the R20 relaxation rates for 
states A and B are assumed to be the same.  This simplifies the equations 
to:")
+uf.desc[-1].add_verbatim("""\
+    R2eff = R20 + kex/2 - nu_cpmg.cosh^-1 (D+.cosh(eta+) - D-.cos(eta-) ,\
+""")
+uf.desc[-1].add_paragraph("where:")
+uf.desc[-1].add_verbatim("""\
+
+    Psi = kex^2 - delta_omega^2 ,
+
+    zeta = -2delta_omega (pA.kex - pB.kex).\
+""")
 # 2-site slow model.
 #uf.desc.append(Desc_container("The 2-site slow model"))
 #uf.desc[-1].add_paragraph("This is selected by setting the model to '%s'.  
The equation for slow exchange is:" % SLOW_2SITE)