r20418 - in /branches/relax_disp: lib/dispersion/lm63_3site.py specific_analyses/relax_disp/api.py -- July 19, 2013 - 16:25

Author: bugman
Date: Fri Jul 19 16:25:26 2013
New Revision: 20418

URL: http://svn.gna.org/viewcvs/relax?rev=20418&view=rev
Log:
Some fixes for the 'LM63 3-site' dispersion model.

The library code was not accepting the correct arguments and it was 
referencing a non-existent
parameter, and the grid search setup was failing.


Modified:
    branches/relax_disp/lib/dispersion/lm63_3site.py
    branches/relax_disp/specific_analyses/relax_disp/api.py

Modified: branches/relax_disp/lib/dispersion/lm63_3site.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/lm63_3site.py?rev=20418&r1=20417&r2=20418&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/lm63_3site.py (original)
+++ branches/relax_disp/lib/dispersion/lm63_3site.py Fri Jul 19 16:25:26 2013
@@ -48,7 +48,7 @@
 from math import tanh
 
 
-def r2eff_LM63_3site(r20=None, phi_ex=None, kex=None, cpmg_frqs=None, 
back_calc=None, num_points=None):
+def r2eff_LM63_3site(r20=None, phi_ex_B=None, phi_ex_C=None, kB=None, 
kC=None, cpmg_frqs=None, back_calc=None, num_points=None):
     """Calculate the R2eff values for the LM63 3-site model.
 
     See the module docstring for details.
@@ -85,7 +85,7 @@
             back_calc[i] = r20
 
         # Avoid divide by zero.
-        elif kA == 0.0 or kB == 0.0:
+        elif kB == 0.0 or kC == 0.0:
             back_calc[i] = 1e100
 
         # The full formula.

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=20418&r1=20417&r2=20418&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Fri Jul 19 
16:25:26 2013
@@ -381,7 +381,7 @@
                             upper.append(40.0)
 
                         # The pA.pB.dw**2 and pA.dw**2 parameters.
-                        elif spin.params[i] in ['phi_ex', 'padw2']:
+                        elif spin.params[i] in ['phi_ex', 'phi_ex_B', 
'phi_ex_C', 'padw2']:
                             lower.append(0.0)
                             upper.append(10.0)
 
@@ -402,7 +402,7 @@
                         upper.append(1.0)
 
                     # Exchange rates.
-                    elif spin.params[i] in ['kex', 'ka']:
+                    elif spin.params[i] in ['kex', 'ka', 'kB', 'kC']:
                         lower.append(1.0)
                         upper.append(100000.0)