r22478 - in /trunk: auto_analyses/relax_disp.py specific_analyses/relax_disp/disp_data.py -- March 14, 2014 - 23:21

Author: tlinnet
Date: Fri Mar 14 23:21:18 2014
New Revision: 22478

URL: http://svn.gna.org/viewcvs/relax?rev=22478&view=rev
Log:
Fix for handling the writing of theta.out and w_eff.out in relax_disp 
auto_analysis, when model is not of R1rho type.

Regarding sr #3124, (https://gna.org/support/index.php?3124) - Grace graphs 
production for R1rho analysis with R2_eff as function of Omega_eff.

This was discovered using the systemtests.

Modified:
    trunk/auto_analyses/relax_disp.py
    trunk/specific_analyses/relax_disp/disp_data.py

Modified: trunk/auto_analyses/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=22478&r1=22477&r2=22478&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py   (original)
+++ trunk/auto_analyses/relax_disp.py   Fri Mar 14 23:21:18 2014
@@ -536,7 +536,7 @@
             self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='i0', file='i0.agr', dir=path, force=True)
 
         # The calculation of theta and w_eff parameter in R1rho experiments.
-        if model in MODEL_LIST_R1RHO_FULL:
+        if model in MODEL_LIST_R1RHO_FULL and has_r1rho_exp_type():
             self.interpreter.value.write(param='theta', file='theta.out', 
dir=path, force=True)
             self.interpreter.value.write(param='w_eff', file='w_eff.out', 
dir=path, force=True)
 

Modified: trunk/specific_analyses/relax_disp/disp_data.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/disp_data.py?rev=22478&r1=22477&r2=22478&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/disp_data.py     (original)
+++ trunk/specific_analyses/relax_disp/disp_data.py     Fri Mar 14 23:21:18 
2014
@@ -181,6 +181,10 @@
 
     # If the spin is not selected, return None
     if not spin.select:
+        return None, None, None, None
+
+    # If the spin does not have isotope, return None
+    if not hasattr(spin, 'isotope'):
         return None, None, None, None
 
     # Get the field count
@@ -3665,7 +3669,7 @@
         writing_vars = [['disp',("Experiment_name", "Field_strength_(MHz)", 
"Disp_point_(Hz)", "R2eff_(measured)", "R2eff_(back_calc)", "R2eff_errors")]]
 
         # If the model is of R1rho type, then also write as R2eff as 
function of theta.
-        if spin.model in MODEL_LIST_R1RHO_FULL:
+        if spin.model in MODEL_LIST_R1RHO_FULL and has_r1rho_exp_type() and 
hasattr(spin, 'isotope'):
             # Add additonal looping over writing parameters.
             writing_vars.append(['disp_theta',("Experiment_name", 
"Field_strength_(MHz)", "Tilt_angle_(rad)", "R2eff_(measured)", 
"R2eff_(back_calc)", "R2eff_errors")])
             writing_vars.append(['disp_w_eff',("Experiment_name", 
"Field_strength_(MHz)", "Effective_field_(rad_s-1))", "R2eff_(measured)", 
"R2eff_(back_calc)", "R2eff_errors")])