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] _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
