Author: michaelbieri
Date: Thu Apr 22 06:01:22 2010
New Revision: 11107
URL: http://svn.gna.org/viewcvs/relax?rev=11107&view=rev
Log:
Sequence file arguments are imported in noe calculation.
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=11107&r1=11106&r2=11107&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/analyses/auto_noe.py (original)
+++ branches/bieri_gui/gui_bieri/analyses/auto_noe.py Thu Apr 22 06:01:22 2010
@@ -358,6 +358,9 @@
# The data container.
data = Container()
+ # The sequence data (file name, dir, mol_name_col, res_num_col,
res_name_col, spin_num_col, spin_name_col, sep). These are the arguments to
the sequence.read() user function, for more information please see the
documentation for that function.
+ data.seq_args = [ds.relax_gui.sequencefile, None, None, 1, None,
None, None, None]
+
# Reference peak list and background noe.
data.ref_file = self.data.ref_file
data.ref_rmsd = int(self.data.ref_rmsd)
@@ -523,7 +526,7 @@
data = self.assemble_data()
# Execute.
- NOE_calc(filename=data.filename, pipe_name='noe',
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 = 'N', proton = 'H')
+ NOE_calc(filename=data.filename, seq_args=data.seq_args,
pipe_name='noe', 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 = 'N', proton =
'H')
def link_data(self, data):
r11107 - /branches/bieri_gui/gui_bieri/analyses/auto_noe.py