r20470 - /branches/relax_disp/gui/analyses/auto_relax_disp.py -- July 23, 2013 - 21:21

Author: bugman
Date: Tue Jul 23 21:21:33 2013
New Revision: 20470

URL: http://svn.gna.org/viewcvs/relax?rev=20470&view=rev
Log:
Added an element to the dispersion GUI analysis for specifying the directory 
of previous results.

This is used for the pre_run_dir argument for the dispersion auto-analysis.


Modified:
    branches/relax_disp/gui/analyses/auto_relax_disp.py

Modified: branches/relax_disp/gui/analyses/auto_relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/gui/analyses/auto_relax_disp.py?rev=20470&r1=20469&r2=20470&view=diff
==============================================================================
--- branches/relax_disp/gui/analyses/auto_relax_disp.py (original)
+++ branches/relax_disp/gui/analyses/auto_relax_disp.py Tue Jul 23 21:21:33 
2013
@@ -118,6 +118,7 @@
             # Initialise the variables.
             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].pre_run_dir = None
             ds.relax_gui.analyses[data_index].mc_sim_all_models = False
             ds.relax_gui.analyses[data_index].save_dir = self.gui.launch_dir
 
@@ -203,8 +204,9 @@
         data.pipe_name = self.data.pipe_name
         data.pipe_bundle = self.data.pipe_bundle
 
-        # Results directory.
+        # Results directories.
         data.save_dir = self.data.save_dir
+        data.pre_run_dir = self.field_pre_run_dir.GetValue()
 
         # Check if sequence data is loaded
         if not exists_mol_res_spin_data():
@@ -269,6 +271,10 @@
         # Add the results directory GUI element.
         self.field_results_dir = Text_ctrl(box, self, text="Results 
directory:", icon=paths.icon_16x16.open_folder, default=self.data.save_dir, 
tooltip="The directory in which all automatically created files will be 
saved.", tooltip_button="Select the results directory.", 
fn=self.results_directory, button=True, width_text=self.width_text, 
width_button=self.width_button, spacer=self.spacer_horizontal)
 
+        # Add the results directory GUI element.
+        tooltip = "The optional directory containing the dispersion 
auto-analysis results from a previous run.  The optimised parameters from 
these previous results will be used as the starting point for optimisation 
rather than performing a grid search.  This is essential for when large spin 
clusters are specified, as a grid search becomes prohibitively expensive with 
clusters of three or more spins.  At some point a RelaxError will occur 
because the grid search is impossibly large.  For the cluster specific 
parameters, i.e. the populations of the states and the exchange parameters, 
an average value will be used as the starting point.  For all other 
parameters, the R20 values for each spin and magnetic field, as well as the 
parameters related to the chemical shift difference dw, the optimised values 
of the previous run will be directly copied."
+        self.field_pre_run_dir = Text_ctrl(box, self, text="Previous run 
directory:", icon=paths.icon_16x16.open_folder, tooltip=tooltip, 
tooltip_button="Select the results directory of the previous run.", 
fn=self.pre_run_directory, button=True, width_text=self.width_text, 
width_button=self.width_button, spacer=self.spacer_horizontal)
+
         # Add the spin GUI element.
         self.add_spin_systems(box, self)
 
@@ -395,6 +401,30 @@
         self.peak_wizard = Peak_intensity_wizard(relax_disp=True, 
relax_disp_cpmg=self.relax_disp_cpmg, relax_disp_times=self.relax_times_flag)
 
 
+    def pre_run_directory(self, event):
+        """The pre-run directory selection.
+
+        @param event:   The wx event.
+        @type event:    wx event
+        """
+
+        # The dialog.
+        dialog = RelaxDirDialog(parent=self, message='Select the directory 
of the previous run', defaultPath=self.field_pre_run_dir.GetValue())
+
+        # Show the dialog and catch if no file has been selected.
+        if status.show_gui and dialog.ShowModal() != wx.ID_OK:
+            # Don't do anything.
+            return
+
+        # The path (don't do anything if not set).
+        path = gui_to_str(dialog.get_path())
+        if not path:
+            return
+
+        # Place the path in the text box.
+        self.field_pre_run_dir.SetValue(str_to_gui(path))
+
+
     def relax_disp_cluster(self, event=None):
         """Set up spin clustering via the relax_disp.cluster user function.
 
@@ -491,6 +521,12 @@
             self.data.save_dir = 
gui_to_str(self.field_results_dir.GetValue())
         else:
             self.field_results_dir.SetValue(str_to_gui(self.data.save_dir))
+
+        # The previous run results directory.
+        if upload:
+            self.data.pre_run_dir = 
gui_to_str(self.field_pre_run_dir.GetValue())
+        elif hasattr(self.data, 'pre_run_dir'):
+            
self.field_pre_run_dir.SetValue(str_to_gui(self.data.pre_run_dir))
 
         # The models to use.
         if upload:
@@ -562,7 +598,7 @@
         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, 
mc_sim_all_models=self.data.mc_sim_all_models)
+        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)
 
         # Alias the relax data store data.
         data = ds.relax_gui.analyses[self.data_index]