Hi,
Sorry for the delayed responses, but I've just had a few days off. I
have added some comments below.
On 22 April 2010 05:28, <michael.bieri@xxxxxxxxxxxxx> wrote:
Author: michaelbieri
Date: Thu Apr 22 05:28:11 2010
New Revision: 11102
URL: http://svn.gna.org/viewcvs/relax?rev=11102&view=rev
Log:
Global settings set up in relaxGUI is included in relax fit calculation.
Users are able to specify hetero nucleus and proton name.
Modified:
branches/bieri_gui/gui_bieri/analyses/auto_rx_base.py
Modified: branches/bieri_gui/gui_bieri/analyses/auto_rx_base.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_rx_base.py?rev=11102&r1=11101&r2=11102&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/analyses/auto_rx_base.py (original)
+++ branches/bieri_gui/gui_bieri/analyses/auto_rx_base.py Thu Apr 22
05:28:11 2010
@@ -267,9 +267,20 @@
# The integration method.
data.int_method = 'height'
+ # Import golbal settings.
+ global_settings = ds.relax_gui.global_setting
+
+ # Hetero nucleus name.
+ data.heteronuc = global_settings[2]
+
+ # Proton name.
+ data.proton = global_settings[3]
+
+ # Increment size.
+ data.inc = int(global_settings[4])
+
The global_settings list is ok for this version. This is not very
flexible though and is prone to have hard to find errors. For example
if, in the future, you delete a global setting, this code will no
longer works. In the future, these could all be specific variables
inside a data container. This is a very powerful feature of Python,
or any object oriented language, and will avoid many future bugs. I
believe though that in the next revision of the GUI, this will not be
necessary as direct access to the user functions will remove the need
for this list.
# The number of Monte Carlo simulations to be used for error
analysis at the end of the analysis.
- data.mc_num = ds.relax_gui.global_setting
- data.mc_num = int(data.mc_num[6])
+ data.mc_num = int(global_settings[6])
# Unresolved resiudes
file = DummyFileObject()
@@ -289,6 +300,9 @@
# Results directory.
data.save_dir = self.data.save_dir
+
+
+
What are these 3 extra empty lines for? These should be removed.
# Return the container.
return data
@@ -388,7 +402,7 @@
data = self.assemble_data()
# Execute.
- Relax_fit(filename = self.filename, seq_args=data.seq_args,
directory = data.save_dir, file_names=data.file_names,
relax_times=data.relax_times, int_method=data.int_method,
mc_num=data.mc_num, pdb_file = data.structure_file, unresolved =
data.unresolved, view_plots = False)
+ Relax_fit(filename=self.filename, seq_args=data.seq_args,
directory=data.save_dir, file_names=data.file_names,
relax_times=data.relax_times, int_method=data.int_method,
mc_num=data.mc_num, pdb_file=data.structure_file,
unresolved=data.unresolved, view_plots = False, heteronuc=data.heteronuc,
proton=data.proton, inc=data.inc)
Is this part of the global_setting system? It looks like it should be
in a separate, unrelated commit.
Cheers,
Edward
Re: r11102 - /branches/bieri_gui/gui_bieri/analyses/auto_rx_base.py