r20963 - /branches/relax_disp/auto_analyses/relax_disp.py -- September 10, 2013 - 14:39

Author: bugman
Date: Tue Sep 10 14:39:44 2013
New Revision: 20963

URL: http://svn.gna.org/viewcvs/relax?rev=20963&view=rev
Log:
Added the write-out of 'dw' and 'k_AB' for model TSMFK01, when performing 
auto-analysis.

Progress sr #3071: https://gna.org/support/index.php?3071 - Implementation of 
Tollinger/Kay dispersion model (2001)
Following the guide at: 
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ 
gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@xxxxxxxxxxxxx>

Modified:
    branches/relax_disp/auto_analyses/relax_disp.py

Modified: branches/relax_disp/auto_analyses/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/auto_analyses/relax_disp.py?rev=20963&r1=20962&r2=20963&view=diff
==============================================================================
--- branches/relax_disp/auto_analyses/relax_disp.py (original)
+++ branches/relax_disp/auto_analyses/relax_disp.py Tue Sep 10 14:39:44 2013
@@ -36,7 +36,7 @@
 from pipe_control.pipes import has_pipe
 from prompt.interpreter import Interpreter
 from specific_analyses.relax_disp.disp_data import has_exponential_exp_type, 
has_cpmg_exp_type, has_fixed_time_exp_type, has_r1rho_exp_type, loop_frq
-from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_R1RHO, 
MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_NS_CPMG_2SITE_3D, 
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED, 
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, 
MODEL_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02
+from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_R1RHO, 
MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_NS_CPMG_2SITE_3D, 
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED, 
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, 
MODEL_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02, MODEL_TSMFK01
 from status import Status; status = Status()
 
 
@@ -413,7 +413,7 @@
             self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='padw2', file='padw2.agr', dir=path, force=True)
 
         # The dw parameter.
-        if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_M61B, 
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL, 
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, 
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_R1RHO_2SITE, MODEL_TP02]:
+        if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_M61B, 
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL, 
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, 
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_R1RHO_2SITE, MODEL_TP02, 
MODEL_TSMFK01]:
             self.interpreter.value.write(param='dw', file='dw.out', 
dir=path, force=True)
             self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='dw', file='dw.agr', dir=path, force=True)
 
@@ -424,6 +424,11 @@
             self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='kex', file='kex.agr', dir=path, force=True)
             self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='tex', file='tex.agr', dir=path, force=True)
 
+        # The k_AB parameter.
+        if model in [None, MODEL_TSMFK01]:
+            self.interpreter.value.write(param='k_AB', file='k_AB.out', 
dir=path, force=True)
+            self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='k_AB', file='k_AB.agr', dir=path, force=True)
+
         # The kB and kC parameters.
         if model in [None, MODEL_LM63_3SITE]:
             self.interpreter.value.write(param='kB', file='kB.out', 
dir=path, force=True)