r11218 - /branches/bieri_gui/gui_bieri/analyses/auto_noe.py -- May 31, 2010 - 03:07

Author: michaelbieri
Date: Mon May 31 03:07:27 2010
New Revision: 11218

URL: http://svn.gna.org/viewcvs/relax?rev=11218&view=rev
Log:
New argument for label of hetero nucleus in PDB file is added.

The idea is to create a settings entry, where users can specify the name of 
the heteronucleus. This is not important to select type of hetero nucleus (C, 
N...), but also to define the exact name of the heteronucleus (N, NH, HN, 
N1....).  

Modified:
    branches/bieri_gui/gui_bieri/analyses/auto_noe.py

Modified: branches/bieri_gui/gui_bieri/analyses/auto_noe.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_noe.py?rev=11218&r1=11217&r2=11218&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/analyses/auto_noe.py (original)
+++ branches/bieri_gui/gui_bieri/analyses/auto_noe.py Mon May 31 03:07:27 2010
@@ -515,7 +515,7 @@
         data = self.assemble_data()
 
         # Execute.
-        NOE_calc(filename=data.filename, seq_args=data.seq_args, 
pipe_name='noe'+'_'+str(time.asctime(time.localtime())), 
noe_ref=data.ref_file, noe_ref_rmsd=data.ref_rmsd, noe_sat=data.sat_file, 
noe_sat_rmsd=data.sat_rmsd, unresolved=data.unresolved, 
pdb_file=data.structure_file, results_folder=data.save_dir, 
int_method='height', heteronuc=data.heteronuc, proton=data.proton)
+        NOE_calc(filename=data.filename, seq_args=data.seq_args, 
pipe_name='noe'+'_'+str(time.asctime(time.localtime())), 
noe_ref=data.ref_file, noe_ref_rmsd=data.ref_rmsd, noe_sat=data.sat_file, 
noe_sat_rmsd=data.sat_rmsd, unresolved=data.unresolved, 
pdb_file=data.structure_file, results_folder=data.save_dir, 
int_method='height', heteronuc=data.heteronuc, proton=data.proton, 
hetnuc_pdb='@N')
 
         # Feedback about success.
         wx.CallAfter(self.gui.controller.log_panel.AppendText, 
'\n\n__________________________________________________________\n\nSuccessfully
 calculated NOE 
values\n__________________________________________________________')