r20449 - in /branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site: r2eff_calc.log r2eff_calc.py r2eff_values.bz2 -- July 22, 2013 - 12:03

Author: bugman
Date: Mon Jul 22 12:03:54 2013
New Revision: 20449

URL: http://svn.gna.org/viewcvs/relax?rev=20449&view=rev
Log:
Removed some unused parts of the r2eff_calc.py script and added the results 
file.


Added:
    
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_values.bz2
   (with props)
Modified:
    
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.log
    
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.py

Modified: 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.log
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.log?rev=20449&r1=20448&r2=20449&view=diff
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.log
 (original)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.log
 Mon Jul 22 12:03:54 2013
@@ -1,7 +1,7 @@
 
 
 
-                                  relax repository checkout r20426
+                                  relax repository checkout r20448
                      
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/relax_disp
 
                               Molecular dynamics by NMR data analysis
@@ -37,12 +37,6 @@
 
 # The dispersion models.
 MODELS = ['R2eff']
-
-# The grid search size (the number of increments per dimension).
-GRID_INC = 5
-
-# The number of Monte Carlo simulations to be used for the error analyses.
-MC_NUM = 3
 
 # The results directory.
 RESULTS_DIR = '.'
@@ -128,11 +122,7 @@
 ##########################
 
 # Do not change!
-Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=RESULTS_DIR, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM)
-
-# Strip out all of the simulation data.
-for spin in spin_loop():
-    delattr(spin, 'r2eff_sim')
+Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=RESULTS_DIR, models=MODELS)
 
 # Save the program state.
 state.save('r2eff_values', force=True)
@@ -927,8 +917,9 @@
 Opening the file './R2eff/results.bz2' for reading.
 RelaxWarning: Model selection in the dispersion auto-analysis has been 
skipped as only 0 models have been optimised.
 
-relax> monte_carlo.setup(number=3)
-
-relax> monte_carlo.create_data(method='back_calc')
-RelaxError: Back-calculation is not allowed for the fixed time experiment 
types.
-
+relax> state.save(state='final_state', dir='.', compress_type=1, force=True)
+Opening the file './final_state.bz2' for writing.
+
+relax> state.save(state='r2eff_values', dir=None, compress_type=1, 
force=True)
+Opening the file 'r2eff_values.bz2' for writing.
+

Modified: 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.py?rev=20449&r1=20448&r2=20449&view=diff
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.py
 (original)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_calc.py
 Mon Jul 22 12:03:54 2013
@@ -15,12 +15,6 @@
 
 # The dispersion models.
 MODELS = ['R2eff']
-
-# The grid search size (the number of increments per dimension).
-GRID_INC = 5
-
-# The number of Monte Carlo simulations to be used for the error analyses.
-MC_NUM = 3
 
 # The results directory.
 RESULTS_DIR = '.'
@@ -106,11 +100,7 @@
 ##########################
 
 # Do not change!
-Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=RESULTS_DIR, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM)
-
-# Strip out all of the simulation data.
-for spin in spin_loop():
-    delattr(spin, 'r2eff_sim')
+Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=RESULTS_DIR, models=MODELS)
 
 # Save the program state.
 state.save('r2eff_values', force=True)

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_values.bz2
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_values.bz2?rev=20449&view=auto
==============================================================================
Binary file - no diff available.

Propchange: 
branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/r2eff_values.bz2
------------------------------------------------------------------------------
    svn:mime-type = application/octet-stream