Author: bugman
Date: Wed Jul 13 15:22:02 2011
New Revision: 13588
URL: http://svn.gna.org/viewcvs/relax?rev=13588&view=rev
Log:
The Peak_intensity GUI element now replaces the ref and sat peak file and
RMSD fields.
This GUI element will still need a lot of work to be useful. In the end this
will allow people with
replicated NOE spectra to use the GUI.
Modified:
branches/gui_testing/gui/analyses/auto_noe.py
Modified: branches/gui_testing/gui/analyses/auto_noe.py
URL:
http://svn.gna.org/viewcvs/relax/branches/gui_testing/gui/analyses/auto_noe.py?rev=13588&r1=13587&r2=13588&view=diff
==============================================================================
--- branches/gui_testing/gui/analyses/auto_noe.py (original)
+++ branches/gui_testing/gui/analyses/auto_noe.py Wed Jul 13 15:22:02 2011
@@ -43,6 +43,7 @@
from gui.analyses.execute import Execute
from gui.analyses.results_analysis import color_code_noe
from gui.base_classes import Container
+from gui.components.spectrum import Peak_intensity
from gui.controller import Redirect_text
from gui.derived_wx_classes import StructureTextCtrl
from gui.filedialog import opendir, openfile
@@ -100,10 +101,6 @@
# Initialise the variables.
ds.relax_gui.analyses[data_index].frq = ''
- ds.relax_gui.analyses[data_index].ref_file = ''
- ds.relax_gui.analyses[data_index].sat_file = ''
- ds.relax_gui.analyses[data_index].ref_rmsd = 1000
- ds.relax_gui.analyses[data_index].sat_rmsd = 1000
ds.relax_gui.analyses[data_index].save_dir = self.gui.launch_dir
ds.relax_gui.analyses[data_index].results_list = []
@@ -160,18 +157,6 @@
# Filename.
data.filename = 'noe.%s.out' % frq
-
- # Saturated peak list and background noe.
- data.sat_file = self.data.sat_file
- if not data.sat_file:
- missing.append('Saturated peak list')
- data.sat_rmsd = int(self.data.sat_rmsd)
-
- # Reference peak list and background noe.
- data.ref_file = self.data.ref_file
- if not data.ref_file:
- missing.append('Reference peak list')
- data.ref_rmsd = int(self.data.ref_rmsd)
# Results directory.
data.save_dir = self.data.save_dir
@@ -240,23 +225,10 @@
# Add the spin GUI element.
self.add_spin_systems(box, self.parent)
- # Add peak list selection header.
- self.add_subtitle(box, "NOE peak lists")
-
- # Add the saturated NOE peak list selection GUI element.
- self.field_sat_noe = self.add_text_sel_element(box, self.parent,
text="Saturated NOE peak list", default=self.data.sat_file, fn=self.sat_file,
button=True)
-
- # Add the saturated RMSD background GUI element:
- self.field_sat_rmsd = self.add_text_sel_element(box, self.parent,
text="Baseplane RMSD", default=self.data.sat_rmsd)
-
- # Add the reference NOE peak list selection GUI element.
- self.field_ref_noe = self.add_text_sel_element(box, self.parent,
text="Reference NOE peak list", default=self.data.ref_file, fn=self.ref_file,
button=True)
-
- # Add the reference RMSD background GUI element:
- self.field_ref_rmsd = self.add_text_sel_element(box, self.parent,
text="Baseplane RMSD", default=self.data.ref_rmsd)
-
- # Add a stretchable spacer.
- box.AddStretchSpacer()
+ # Add the peak list selection GUI element, with spacing.
+ box.AddSpacer(10)
+ self.peak_intensity = Peak_intensity(gui=self.gui,
parent=self.parent, subparent=self, data=self.data, label="NOE", box=box)
+ box.AddSpacer(10)
# Add the execution GUI element.
self.button_exec_id = self.add_execute_relax(box, self.execute)
@@ -346,35 +318,6 @@
event.Skip()
- def ref_file(self, event):
- """The results directory selection.
-
- @param event: The wx event.
- @type event: wx event
- """
-
- # Store the original directory.
- backup = gui_to_str(self.field_ref_noe.GetValue())
-
- # The directory.
- directory = None
- if backup != None:
- directory = dirname(backup)
-
- # Select the file.
- self.data.ref_file = openfile('Select reference NOE peak list',
directory=directory, default = 'all files (*.*)|*')
-
- # Restore the backup file if no file was chosen.
- if not self.data.ref_file:
- self.data.ref_file = backup
-
- # Place the path in the text box.
- self.field_ref_noe.SetValue(self.data.ref_file)
-
- # Terminate the event.
- event.Skip()
-
-
def results_directory(self, event):
"""The results directory selection.
@@ -394,35 +337,6 @@
# Place the path in the text box.
self.field_results_dir.SetValue(self.data.save_dir)
-
- # Terminate the event.
- event.Skip()
-
-
- def sat_file(self, event):
- """The results directory selection.
-
- @param event: The wx event.
- @type event: wx event
- """
-
- # Store the original directory.
- backup = gui_to_str(self.field_sat_noe.GetValue())
-
- # The directory.
- directory = None
- if backup != None:
- directory = dirname(backup)
-
- # Select the file.
- self.data.sat_file = openfile('Select saturated NOE peak list',
directory=directory, default = 'all files (*.*)|*')
-
- # Restore the backup file if no file was chosen.
- if not self.data.sat_file:
- self.data.sat_file = backup
-
- # Place the path in the text box.
- self.field_sat_noe.SetValue(self.data.sat_file)
# Terminate the event.
event.Skip()
@@ -448,30 +362,6 @@
self.data.save_dir =
gui_to_str(self.field_results_dir.GetValue())
else:
self.field_results_dir.SetValue(str_to_gui(self.data.save_dir))
-
- # Reference peak file.
- if upload:
- self.data.ref_file = gui_to_str(self.field_ref_noe.GetValue())
- elif hasattr(self.data, 'ref_file'):
- self.field_ref_noe.SetValue(str_to_gui(self.data.ref_file))
-
- # Reference rmsd.
- if upload:
- self.data.ref_rmsd = gui_to_str(self.field_ref_rmsd.GetValue())
- elif hasattr(self.data, 'ref_rmsd'):
- self.field_ref_rmsd.SetValue(str_to_gui(self.data.ref_rmsd))
-
- # Saturated peak file.
- if upload:
- self.data.sat_file = gui_to_str(self.field_sat_noe.GetValue())
- elif hasattr(self.data, 'sat_file'):
- self.field_sat_noe.SetValue(str_to_gui(self.data.sat_file))
-
- # Saturated rmsd.
- if upload:
- self.data.sat_rmsd = gui_to_str(self.field_sat_rmsd.GetValue())
- elif hasattr(self.data, 'sat_rmsd'):
- self.field_sat_rmsd.SetValue(str_to_gui(self.data.sat_rmsd))
@@ -489,7 +379,7 @@
sys.stderr = redir
# Execute.
- NOE_calc(seq_args=self.data.seq_args, pipe_name=self.data.pipe_name,
noe_ref=self.data.ref_file, noe_ref_rmsd=self.data.ref_rmsd,
noe_sat=self.data.sat_file, noe_sat_rmsd=self.data.sat_rmsd,
unresolved=self.data.unresolved, pdb_file=self.data.structure_file,
output_file=self.data.filename, results_dir=self.data.save_dir,
int_method='height', heteronuc=self.data.heteronuc, proton=self.data.proton,
heteronuc_pdb='@N')
+ NOE_calc(seq_args=self.data.seq_args, pipe_name=self.data.pipe_name,
unresolved=self.data.unresolved, pdb_file=self.data.structure_file,
output_file=self.data.filename, results_dir=self.data.save_dir,
int_method='height', heteronuc=self.data.heteronuc, proton=self.data.proton,
heteronuc_pdb='@N')
# Alias the relax data store data.
data = ds.relax_gui.analyses[self.data_index]
r13588 - /branches/gui_testing/gui/analyses/auto_noe.py