r10264 - /branches/bieri_gui/gui_bieri/res/calc_noe.py -- January 20, 2010 - 09:22

Author: bugman
Date: Wed Jan 20 09:22:58 2010
New Revision: 10264

URL: http://svn.gna.org/viewcvs/relax?rev=10264&view=rev
Log:
Created feedback to relaxGUI Log Window during NOE calculation.

This corresponds to the calc_noe_patch file attached to 
https://gna.org/task/?6847 by
Michael Bieri (https://gna.org/users/michaelbieri), in the zip file
https://gna.org/support/download.php?file_id=7726.

added:

class RedirectText --> redirect the relax output to relaxGUI Log Window

# Number of Monte Carlo simulations
global montecarlo
montecarlo = int(global_setting[6])

--> set monte carlo value for updating progress bar in log window


# value for progress bar during monte carlo simulation
global progress
progress = 5.0

--> initial progress value before monte carlo simulation



# redirect relax output and errors to relaxGUI - log panel
redir=RedirectText(self)
sys.stdout=redir
sys.stderr=redir

redirecting system output and error to new created class that updates log
window


Modified:
    branches/bieri_gui/gui_bieri/res/calc_noe.py

Modified: branches/bieri_gui/gui_bieri/res/calc_noe.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/res/calc_noe.py?rev=10264&r1=10263&r2=10264&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/res/calc_noe.py (original)
+++ branches/bieri_gui/gui_bieri/res/calc_noe.py Wed Jan 20 09:22:58 2010
@@ -27,11 +27,12 @@
 import time
 import sys
 import os
+import wx
 
 # relax module imports.
 from float import floatAsByteArray
 from generic_fns.mol_res_spin import generate_spin_id, spin_index_loop, 
spin_loop
-from generic_fns import pipes
+from generic_fns import pipes, spectrum, value, grace, minimise, selection, 
results
 import generic_fns.structure.main
 from relax_errors import RelaxError
 from specific_fns.setup import noe_obj
@@ -42,9 +43,48 @@
 from message import relax_run_ok
 
 
+####### Class to redirect relax output to relaxGUI - log panel and progress 
bar
+class RedirectText(object):
+    def __init__(self,aWxTextCtrl):
+        self.out=aWxTextCtrl
+ 
+    def write(self,string):
+        global progress
+
+        wx.CallAfter(self.out.log_panel.WriteText, string)
+        time.sleep(0.001)  # allow relaxGUI log panel to get refreshed
+
+        # split print out into list
+        a = str(string)
+        check = []
+        check = a.split()
+        
+        # update progress bar
+        if 'Simulation' in string:          
+            add = round(progress)
+            add_int = int(add)
+            wx.CallAfter(self.out.progress_bar.SetValue, add_int)
+            progress = ( (int(check[1]) * 100) / float(montecarlo + 6)) + 5
+            time.sleep(0.001)  # allow relaxGUI progressbar to get refreshed
+
+
 #NOE calculation
 
-def make_noe(target_dir, noe_ref, noe_sat, rmsd_ref, rmsd_sat, nmr_freq, 
struct_pdb, unres, execute, self, freqno, global_setting, file_setting, 
sequencefile):
+def make_noe(target_dir, noe_ref, noe_sat, rmsd_ref, rmsd_sat, nmr_freq, 
struct_pdb, unres, execute, main, freqno, global_setting, file_setting, 
sequencefile, self):
+
+        # 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(self)
+        sys.stdout=redir
+        sys.stderr=redir
+
         hetero = global_setting[2]
         prot = global_setting[3]
         intcol = int(file_setting[5])
@@ -60,6 +100,9 @@
         noe_sat_1 = noe_sat
         unres = str(unres)
 
+        wx.CallAfter(self.log_panel.AppendText, ('Starting NOE 
calculation\n------------------------------------------\n\n') )
+        time.sleep(0.5)
+
         #create unresolved file
         if not unres == '':
            print "\nCreate unresolved file"
@@ -136,19 +179,25 @@
         print ""
         print ""
         print ""
-        print 
"____________________________________________________________________________"
+        print 
"________________________________________________________________________________"
         print ""
         print "calculation finished"
-        print ""
+        print 
"________________________________________________________________________________"
+
         if freqno == 1:
-                     self.m_noe_1.SetValue(target_dir + sep + 'noe.' + 
str(nmr_freq) + '.out')
+                     main.m_noe_1.SetValue(target_dir + sep + 'noe.' + 
str(nmr_freq) + '.out')
         if freqno == 2:
-                     self.m_noe_2.SetValue(target_dir + sep + 'noe.' + 
str(nmr_freq) + '.out')
+                     main.m_noe_2.SetValue(target_dir + sep + 'noe.' + 
str(nmr_freq) + '.out')
         if freqno == 3:
-                     self.m_noe_3.SetValue(target_dir + sep + 'noe.' + 
str(nmr_freq) + '.out')
-        self.list_noe.Append(target_dir + sep + 'grace' + sep + 'noe.' + 
str(nmr_freq) + '.agr')
-
-        # Create PyMol Macro
-        color_code_noe(self, target_dir)
-
-        relax_run_ok('NOE calculation was successful !')
+                     main.m_noe_3.SetValue(target_dir + sep + 'noe.' + 
str(nmr_freq) + '.out')
+        main.list_noe.Append(target_dir + sep + 'grace' + sep + 'noe.' + 
str(nmr_freq) + '.agr')
+
+        # update progress bar
+        wx.CallAfter(self.progress_bar.SetValue, (100))
+
+        # enable close button and disable cancel button
+        wx.CallAfter(self.close_button.Enable, True)
+        wx.CallAfter(self.cancel_button.Enable, False)
+
+        # close thread 
+        return