Author: bugman
Date: Mon Sep 2 17:30:23 2013
New Revision: 20750
URL: http://svn.gna.org/viewcvs/relax?rev=20750&view=rev
Log:
Better support for off-resonance R1rho data in the dispersion GUI.
A new row of buttons has been added to the dispersion GUI, just above the
Peak list GUI element.
The first button is for the spin.isotope user function and replaces the old
GUI element. Two new
buttons for loading R1 data and chemical shifts have also been added, as
required for off-resonance
R1rho data.
Modified:
branches/relax_disp/gui/analyses/auto_relax_disp.py
Modified: branches/relax_disp/gui/analyses/auto_relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/gui/analyses/auto_relax_disp.py?rev=20750&r1=20749&r2=20750&view=diff
==============================================================================
--- branches/relax_disp/gui/analyses/auto_relax_disp.py (original)
+++ branches/relax_disp/gui/analyses/auto_relax_disp.py Mon Sep 2 17:30:23
2013
@@ -167,7 +167,6 @@
self.opt_max_iterations = int(1e7)
# Update the isotope and cluster information.
- self.update_isotopes()
self.update_clusters()
@@ -183,11 +182,57 @@
wx.CallAfter(self.field_results_dir.Enable, enable)
wx.CallAfter(self.field_pre_run_dir.Enable, enable)
wx.CallAfter(self.spin_systems.Enable, enable)
- wx.CallAfter(self.field_isotope.Enable, enable)
wx.CallAfter(self.field_cluster.Enable, enable)
+ wx.CallAfter(self.button_isotope.Enable, enable)
+ wx.CallAfter(self.button_r1.Enable, enable)
+ wx.CallAfter(self.button_chemical_shift.Enable, enable)
wx.CallAfter(self.peak_intensity.Enable, enable)
wx.CallAfter(self.model_field.Enable, enable)
wx.CallAfter(self.button_exec_relax.Enable, enable)
+
+
+ def add_buttons(self, box):
+ """Add all of the buttons.
+
+ @param box: The box element to pack the GUI element into.
+ @type box: wx.BoxSizer instance
+ """
+
+ # Sizer.
+ sizer = wx.BoxSizer(wx.HORIZONTAL)
+
+ # Isotope type button.
+ self.button_isotope = wx.lib.buttons.ThemedGenBitmapTextButton(self,
-1, None, " Spin isotope")
+
self.button_isotope.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.nuclear_symbol",
"22x22"), wx.BITMAP_TYPE_ANY))
+ self.button_isotope.SetFont(font.normal)
+ self.button_isotope.SetSize((-1, 25))
+ self.button_isotope.SetToolTipString("Set the nuclear isotope types
via the spin.isotope user function.")
+ self.gui.Bind(wx.EVT_BUTTON, self.spin_isotope, self.button_isotope)
+ sizer.Add(self.button_isotope, 1, wx.ALL|wx.EXPAND, 0)
+
+ # R1 button.
+ self.button_r1 = wx.lib.buttons.ThemedGenBitmapTextButton(self, -1,
None, u" R\u2081 relaxation data")
+ self.button_r1.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.fid",
"22x22"), wx.BITMAP_TYPE_ANY))
+ self.button_r1.SetFont(font.normal)
+ self.button_r1.SetSize((-1, 25))
+ self.button_r1.SetToolTipString(u"Load the R\u2081 relaxation data
for the off-resonance R\u2081\u1D68-type experiments. For all other
experiment types, this is unused. One R\u2081 data set per magnetic field
strength must be loaded.")
+ self.gui.Bind(wx.EVT_BUTTON, self.load_r1_data, self.button_r1)
+ sizer.Add(self.button_r1, 1, wx.ALL|wx.EXPAND, 0)
+
+ # Chemical shift button.
+ self.button_chemical_shift =
wx.lib.buttons.ThemedGenBitmapTextButton(self, -1, None, " Chemical shift")
+
self.button_chemical_shift.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.chemical_shift",
"22x22"), wx.BITMAP_TYPE_ANY))
+ self.button_chemical_shift.SetFont(font.normal)
+ self.button_chemical_shift.SetSize((-1, 25))
+ self.button_chemical_shift.SetToolTipString(u"Read chemical shifts
from a peak list for the off-resonance R\u2081\u1D68-type experiments. For
all other experiment types, this is unused.")
+ self.gui.Bind(wx.EVT_BUTTON, self.load_cs_data,
self.button_chemical_shift)
+ sizer.Add(self.button_chemical_shift, 1, wx.ALL|wx.EXPAND, 0)
+
+ # Spacer (this is to be replaced by a button for the
interatom.define user function for the MQ dispersion models in the future).
+ sizer.AddStretchSpacer()
+
+ # Add the element to the box.
+ box.Add(sizer, 0, wx.ALL|wx.EXPAND, 0)
def assemble_data(self):
@@ -282,8 +327,9 @@
# Spin cluster setup.
self.field_cluster = Text_ctrl(box, self, text="Spin cluster IDs:",
button_text=" Cluster", icon=fetch_icon("relax.cluster", "16x16"),
tooltip="The list of currently defined spin clusters. A spin cluster will
share the same the dispersion parameters during the optimisation of the
dispersion model. The special 'free spins' cluster ID refers to all
non-clustered spins.", tooltip_button="Define clusters of spins using the
relax_disp.cluster user function.", fn=self.relax_disp_cluster, button=True,
editable=False, width_text=self.width_text, width_button=self.width_button,
spacer=self.spacer_horizontal)
- # Spin isotope setup.
- self.field_isotope = Text_ctrl(box, self, text="Spin isotopes:",
button_text=" Setup", icon=fetch_icon("relax.nuclear_symbol", "16x16"),
tooltip="The list of nuclear isotopes of the spins to be used in the
analysis.", tooltip_button="Execute the spin.isotope user function.",
fn=self.spin_isotope, button=True, editable=False,
width_text=self.width_text, width_button=self.width_button,
spacer=self.spacer_horizontal)
+ # Add the buttons.
+ box.AddSpacer(20)
+ self.add_buttons(box=box)
# Add the peak list selection GUI element, with spacing.
box.AddSpacer(20)
@@ -365,6 +411,28 @@
event.Skip()
+ def load_cs_data(self, event=None):
+ """Read chemical shift data from a peak list via the
chemical_shift.read user function.
+
+ @keyword event: The wx event.
+ @type event: wx event
+ """
+
+ # Call the user function.
+ uf_store['chemical_shift.read'](wx_wizard_modal=True)
+
+
+ def load_r1_data(self, event=None):
+ """Load R1 relaxation data via the relax_data.read user function.
+
+ @keyword event: The wx event.
+ @type event: wx event
+ """
+
+ # Call the user function.
+ uf_store['relax_data.read'](wx_wizard_modal=True, ri_type='R1')
+
+
def observer_register(self, remove=False):
"""Register and unregister methods with the observer objects.
@@ -376,7 +444,6 @@
if not remove:
status.observers.gui_uf.register('spin count - %s' %
self.data.pipe_bundle, self.update_spin_count,
method_name='update_spin_count')
status.observers.exec_lock.register(self.data.pipe_bundle,
self.activate, method_name='activate')
- status.observers.gui_uf.register('isotopes - %s' %
self.data.pipe_bundle, self.update_isotopes, method_name='update_isotopes')
status.observers.gui_uf.register('clusters - %s' %
self.data.pipe_bundle, self.update_clusters, method_name='update_clusters')
# Unregister.
@@ -560,31 +627,6 @@
# Update the text.
self.field_cluster.SetValue(text)
-
-
- def update_isotopes(self):
- """Update the isotope field."""
-
- # Assemble a list of all unique isotope types.
- isotopes = []
- for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
- if hasattr(spin, 'isotope') and spin.isotope not in isotopes:
- isotopes.append(spin.isotope)
-
- # Nothing yet.
- if not len(isotopes):
- self.field_isotope.SetValue("Undefined")
-
- # List the isotopes.
- else:
- # Build the text to show.
- text = isotopes[0]
- for i in range(1, len(isotopes)):
- text += ", %s" % isotopes[i]
-
- # Update the text.
- self.field_isotope.SetValue(text)
-
class Execute_relax_disp(Execute):
r20750 - /branches/relax_disp/gui/analyses/auto_relax_disp.py