Hi Michael,
Why are you hardcoding the PDB heteronucleus name into the GUI? The
value of 'N' is not constant in the PDB, sometimes it is 'NH'! And
what if I would like to perform a natural abundance Ca analysis? And
the tryptophan side chain NH group? Further along in this method,
I've noticed that the CSA value and bond length are also hardcoded.
All of this needs to be removed and it should be taken from the global
settings dialog where it already exists.
Cheers,
Edward
On 10 May 2010 06:50, <michael.bieri@xxxxxxxxxxxxx> wrote:
Author: michaelbieri
Date: Mon May 10 06:50:41 2010
New Revision: 11179
URL: http://svn.gna.org/viewcvs/relax?rev=11179&view=rev
Log:
Variable for Hetero Nucleus name of PDB file was added.
Modified:
branches/bieri_gui/gui_bieri/analyses/auto_model_free.py
Modified: branches/bieri_gui/gui_bieri/analyses/auto_model_free.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_model_free.py?rev=11179&r1=11178&r2=11179&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/analyses/auto_model_free.py (original)
+++ branches/bieri_gui/gui_bieri/analyses/auto_model_free.py Mon May 10
06:50:41 2010
@@ -521,6 +521,9 @@
if data.structure_file == '!!! Sequence file selected !!!':
data.structure_file = None
+ # Name of heteronucleus in PDB File.
+ data.het_name = 'N'
+
# 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]
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Re: Never hardcode user variables. Re: r11179 - /branches/bieri_gui/gui_bieri/analyses/auto_model_free.py