r10426 - /branches/bieri_gui/gui_bieri/execution/calc_modelfree.py -- January 27, 2010 - 10:49

Author: bugman
Date: Wed Jan 27 10:49:58 2010
New Revision: 10426

URL: http://svn.gna.org/viewcvs/relax?rev=10426&view=rev
Log:
Manually applied the import_global_relax_settings_patch file.

This was attached to https://gna.org/task/?6847 by Michael Bieri
(https://gna.org/users/michaelbieri), in the zip file 
calc_modelfree.py_patch.tar.gz
(https://gna.org/support/download.php?file_id=7750).

Values set in the Settings Window are now imported into model-free 
calculation.

Settings are:  Bond length, CSA value, Proton (specify label of proton in PDB 
file), minimisation
algorithm, size of grid inc.

In addition, system output is redirected to the Log Window.

Note that much of this is will change when using the relax data store.


Modified:
    branches/bieri_gui/gui_bieri/execution/calc_modelfree.py

Modified: branches/bieri_gui/gui_bieri/execution/calc_modelfree.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/execution/calc_modelfree.py?rev=10426&r1=10425&r2=10426&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/execution/calc_modelfree.py (original)
+++ branches/bieri_gui/gui_bieri/execution/calc_modelfree.py Wed Jan 27 
10:49:58 2010
@@ -45,9 +45,29 @@
 
 
 def start_model_free(self, model, automatic, global_setting, file_setting, 
sequencefile, logpanel):
+    # Number of Monte Carlo simulations
+    global montecarlo
+    montecarlo = int(global_setting[6]) 
+
+    # value for progress bar during monte carlo simulation
+    global progress
+    progress = 5.0
+
+    # redirect relax output and errors to relaxGUI - log panel
+    redir=RedirectText(logpanel)
+    sys.stdout=redir
+    sys.stderr=redir
+
+    wx.CallAfter(logpanel.log_panel.AppendText, ('Starting Model-free 
calculation\n------------------------------------------\n\n') )
+    time.sleep(0.5)
+
     # Set relax and file settings from dialog
+    bondlength = converttofloat(global_setting[0])
+    csa = converttofloat(global_setting[1])    
     hetero = global_setting[2]
     prot = global_setting[3]
+    gridinc = global_setting[4]
+    minalgor = global_setting[5]
     intcol = int(file_setting[5])
     mol_name = int(file_setting[0])
     res_num = int(file_setting[1])