Author: tlinnet
Date: Wed Aug 27 23:45:26 2014
New Revision: 25361
URL: http://svn.gna.org/viewcvs/relax?rev=25361&view=rev
Log:
Added keyword "exp_mc_sim_num", to the auto analyses in the GUI.
This sets the number of Monte Carlo simulations for R2eff error estimation in
exponential curve fitting.
When setting to -1, the errors are estimated from the Covariance Matrix.
These errors are highly likely to be wrong, but can be used in Rapid testing
of data and plotting.
task #7822(https://gna.org/task/index.php?7822): Implement user function to
estimate R2eff and associated errors for exponential curve fitting.
Modified:
trunk/auto_analyses/relax_disp.py
trunk/gui/analyses/auto_relax_disp.py
Modified: trunk/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=25361&r1=25360&r2=25361&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py (original)
+++ trunk/auto_analyses/relax_disp.py Wed Aug 27 23:45:26 2014
@@ -66,7 +66,7 @@
@type grid_inc: int or None
@keyword mc_sim_num: The number of Monte Carlo
simulations to be used for error analysis at the end of the analysis.
@type mc_sim_num: int
- @keyword exp_mc_sim_num: The number of Monte Carlo
simulations for the error analysis in the 'R2eff' model when exponential
curves are fitted. This defaults to the value of the mc_sim_num argument
when not given. For the 2-point fixed-time calculation for the 'R2eff'
model, this argument is ignored.
+ @keyword exp_mc_sim_num: The number of Monte Carlo
simulations for the error analysis in the 'R2eff' model when exponential
curves are fitted. This defaults to the value of the mc_sim_num argument
when not given. When set to '-1', the R2eff errors are estimated from the
Covariance matrix. For the 2-point fixed-time calculation for the 'R2eff'
model, this argument is ignored.
@type exp_mc_sim_num: int or None
@keyword modsel: The model selection technique to
use in the analysis to determine which model is the best for each spin
cluster. This can currently be one of 'AIC', 'AICc', and 'BIC'.
@type modsel: str
Modified: trunk/gui/analyses/auto_relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/gui/analyses/auto_relax_disp.py?rev=25361&r1=25360&r2=25361&view=diff
==============================================================================
--- trunk/gui/analyses/auto_relax_disp.py (original)
+++ trunk/gui/analyses/auto_relax_disp.py Wed Aug 27 23:45:26 2014
@@ -118,6 +118,7 @@
ds.relax_gui.analyses[data_index].numeric_only = False
ds.relax_gui.analyses[data_index].grid_inc = None
ds.relax_gui.analyses[data_index].mc_sim_num = None
+ ds.relax_gui.analyses[data_index].exp_mc_sim_num = None
ds.relax_gui.analyses[data_index].pre_run_dir = None
ds.relax_gui.analyses[data_index].mc_sim_all_models = False
ds.relax_gui.analyses[data_index].insignificance = 1.0
@@ -298,6 +299,7 @@
# The number of Monte Carlo simulations to be used for error
analysis at the end of the analysis.
data.mc_sim_num = gui_to_int(self.mc_sim_num.GetValue())
+ data.exp_mc_sim_num = gui_to_int(self.exp_mc_sim_num.GetValue())
data.mc_sim_all_models = self.mc_sim_all_models.GetValue()
# The insignificance level.
@@ -370,6 +372,7 @@
# The MC simulation settings.
self.mc_sim_num = Spin_ctrl(box, self, text="Monte Carlo simulation
number:", default=500, min=1, max=100000, tooltip="This is the number of
Monte Carlo simulations performed for error propagation and analysis. For
best results, at least 500 is recommended.", width_text=self.width_text,
width_button=self.width_button, spacer=self.spacer_horizontal)
+ self.exp_mc_sim_num = Spin_ctrl(box, self, text="Exponential Monte
Carlo simulation:", default=500, min=-1, max=100000, tooltip="This is the
number of Monte Carlo simulations performed for error propagation and
analysis, when estimating R2eff errors from exponential curve fitting.
Setting to '-1', estimates error from the Covariance matrix.",
width_text=self.width_text, width_button=self.width_button,
spacer=self.spacer_horizontal)
self.mc_sim_all_models = Boolean_ctrl(box, self, text="Per model
error analysis:", default=False, tooltip="A flag which if True will cause
Monte Carlo simulations to be performed for each individual model. Otherwise
Monte Carlo simulations will be reserved for the final model.",
width_text=self.width_text, width_button=self.width_button,
spacer=self.spacer_horizontal)
# The speed up of grid search.
@@ -628,6 +631,12 @@
self.data.mc_sim_num = gui_to_int(self.mc_sim_num.GetValue())
elif hasattr(self.data, 'mc_sim_num'):
self.mc_sim_num.SetValue(int(self.data.mc_sim_num))
+
+ # The EXP MC sim number.
+ if upload:
+ self.data.exp_mc_sim_num =
gui_to_int(self.exp_mc_sim_num.GetValue())
+ elif hasattr(self.data, 'exp_mc_sim_num'):
+ self.exp_mc_sim_num.SetValue(int(self.data.exp_mc_sim_num))
# The All model MC sim flag.
if upload:
@@ -713,7 +722,7 @@
Relax_disp.opt_max_iterations = self.data.opt_max_iterations
# Execute.
- Relax_disp(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
models=self.data.models, grid_inc=self.data.inc,
mc_sim_num=self.data.mc_sim_num, pre_run_dir=self.data.pre_run_dir,
mc_sim_all_models=self.data.mc_sim_all_models,
insignificance=self.data.insignificance, numeric_only=self.data.numeric_only,
r1_fit=self.data.r1_fit)
+ Relax_disp(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
models=self.data.models, grid_inc=self.data.inc,
mc_sim_num=self.data.mc_sim_num, exp_mc_sim_num=self.data.exp_mc_sim_num,
pre_run_dir=self.data.pre_run_dir,
mc_sim_all_models=self.data.mc_sim_all_models,
insignificance=self.data.insignificance, numeric_only=self.data.numeric_only,
r1_fit=self.data.r1_fit)
# Alias the relax data store data.
data = ds.relax_gui.analyses[self.data_index]
r25361 - in /trunk: auto_analyses/relax_disp.py gui/analyses/auto_relax_disp.py