r27209 - /trunk/user_functions/monte_carlo.py -- January 16, 2015 - 23:20

Author: tlinnet
Date: Fri Jan 16 23:20:04 2015
New Revision: 27209

URL: http://svn.gna.org/viewcvs/relax?rev=27209&view=rev
Log:
Extended user function monte_carlo.create_data() to accept 
'method="sum_squares"', to create Monte-Carlo data.

Task #7882 (https://gna.org/task/?7882): Implement Monte-Carlo simulation, 
where errors are generated with width of standard deviation or residuals.

Modified:
    trunk/user_functions/monte_carlo.py

Modified: trunk/user_functions/monte_carlo.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/user_functions/monte_carlo.py?rev=27209&r1=27208&r2=27209&view=diff
==============================================================================
--- trunk/user_functions/monte_carlo.py (original)
+++ trunk/user_functions/monte_carlo.py Fri Jan 16 23:20:04 2015
@@ -76,13 +76,13 @@
     desc_short = "method",
     desc = "The simulation method.",
     wiz_element_type = "combo",
-    wiz_combo_choices = ["Monte Carlo", "Bootstrapping"],
-    wiz_combo_data = ["back_calc", "direct"],
+    wiz_combo_choices = ["Monte Carlo", "Bootstrapping", "STD from sums of 
squares"],
+    wiz_combo_data = ["back_calc", "direct", "sum_squares"],
     wiz_read_only = True
 )
 # Description.
 uf.desc.append(Desc_container())
-uf.desc[-1].add_paragraph("The method can either be set to back calculation 
(Monte Carlo) or direct (bootstrapping), the choice of which determines the 
simulation type.  If the values or parameters are calculated rather than 
minimised, this option will have no effect.  Errors should only be propagated 
via Monte Carlo simulations if errors have been measured. ")
+uf.desc[-1].add_paragraph("The method can either be set to back calculation 
(Monte Carlo) or direct (bootstrapping) or sums of squares (STD from sums of 
squares), the choice of which determines the simulation type.  If the values 
or parameters are calculated rather than minimised, this option will have no 
effect.  Errors should only be propagated via Monte Carlo simulations if 
errors have been measured.  'STD from sums of squares' is where errors are 
drawn from a distribution of sums of squares of the residual.")
 uf.desc[-1].add_paragraph("For error analysis, the method should be set to 
back calculation which will result in proper Monte Carlo simulations.  The 
data used for each simulation is back calculated from the minimised model 
parameters and is randomised using Gaussian noise where the standard 
deviation is from the original error set.  When the method is set to back 
calculation, this function should only be called after the model is fully 
minimised.")
 uf.desc[-1].add_paragraph("The simulation type can be changed by setting the 
method to direct.  This will result in bootstrapping simulations which cannot 
be used in error analysis (and which are no longer Monte Carlo simulations).  
However, these simulations are required for certain model selection 
techniques (see the documentation for the model selection user function for 
details), and can be used for other purposes.  Rather than the data being 
back calculated from the fitted model parameters, the data is generated by 
taking the original data and randomising using Gaussian noise with the 
standard deviations set to the original error set.")
 uf.desc.append(monte_carlo_desc)