r20802 - /branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/ -- September 04, 2013 - 15:26

Author: bugman
Date: Wed Sep  4 15:26:24 2013
New Revision: 20802

URL: http://svn.gna.org/viewcvs/relax?rev=20802&view=rev
Log:
Added script files for generating a saved state file with R2eff values.

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>

Added:
    
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc.py
    
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc_trunc.py

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc.py?rev=20802&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc.py
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc.py
 Wed Sep  4 15:26:24 2013
@@ -1,0 +1,25 @@
+# Taken from the relax disp manual, section 10.6.1 Dispersion script mode - 
the sample script
+import os
+import shutil
+from auto_analyses.relax_disp import Relax_disp
+
+# Load the initial state setup
+state.load(state='ini_setup.bz2')
+ 
+# Set settings for run.
+results_directory = 'temp'
+pipe_name = 'base pipe'; pipe_bundle = 'relax_disp'
+MODELS = ['R2eff']
+GRID_INC = 5; MC_NUM = 3; MODSEL = 'AIC'
+ 
+# Execute
+Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=results_directory, models=MODELS, grid_inc=GRID_INC, 
mc_sim_num=MC_NUM, modsel=MODSEL)
+
+# Delete the "base pipe"
+pipe.delete(pipe_name='base pipe')
+
+# Save the program state.
+state.save('r2eff_pipe', force=True)
+
+# Delete data result directory
+shutil.rmtree(results_directory)

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc_trunc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc_trunc.py?rev=20802&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc_trunc.py
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/r2eff_calc_trunc.py
 Wed Sep  4 15:26:24 2013
@@ -1,0 +1,25 @@
+# Taken from the relax disp manual, section 10.6.1 Dispersion script mode - 
the sample script
+import os
+import shutil
+from auto_analyses.relax_disp import Relax_disp
+
+# Load the initial state setup
+state.load(state='ini_setup_trunc.bz2')
+ 
+# Set settings for run.
+results_directory = 'temp'
+pipe_name = 'base pipe'; pipe_bundle = 'relax_disp'
+MODELS = ['R2eff']
+GRID_INC = 5; MC_NUM = 3; MODSEL = 'AIC'
+ 
+# Execute
+Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=results_directory, models=MODELS, grid_inc=GRID_INC, 
mc_sim_num=MC_NUM, modsel=MODSEL)
+
+# Delete the "base pipe"
+pipe.delete(pipe_name='base pipe')
+
+# Save the program state.
+state.save('r2eff_pipe_trunc', force=True)
+
+# Delete data result directory
+shutil.rmtree(results_directory)