Author: bugman
Date: Wed Jun 5 16:40:38 2013
New Revision: 19870
URL: http://svn.gna.org/viewcvs/relax?rev=19870&view=rev
Log:
Added support for setting the spin isotope information in the dispersion GUI.
A new Text_ctrl element has been added just after the spin system GUI
element. This displays a list
of all the spin isotopes currently defined and is updated after every GUI
user function call. The
button of the element launches the spin.isotope user function.
The spin isotope information is now checked for prior to executing the GUI
analysis and added to the
missing list to present to the user when blocking the execution of the
analysis.
The dispersion GUI test has been updated to use this new element.
Modified:
branches/relax_disp/gui/analyses/auto_relax_disp.py
branches/relax_disp/test_suite/gui_tests/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=19870&r1=19869&r2=19870&view=diff
==============================================================================
--- branches/relax_disp/gui/analyses/auto_relax_disp.py (original)
+++ branches/relax_disp/gui/analyses/auto_relax_disp.py Wed Jun 5 16:40:38
2013
@@ -28,6 +28,7 @@
# relax module imports.
from auto_analyses.relax_disp import Relax_disp
from data_store import Relax_data_store; ds = Relax_data_store()
+from graphics import fetch_icon
from gui.analyses.base import Base_analysis
from gui.analyses.elements.spin_element import Spin_ctrl
from gui.analyses.elements.text_element import Text_ctrl
@@ -36,12 +37,13 @@
from gui.base_classes import Container
from gui.components.spectrum import Spectra_list
from gui.filedialog import RelaxDirDialog
+from gui.fonts import font
from gui.message import error_message, Missing_data
from gui import paths
from gui.string_conv import gui_to_int, gui_to_str, str_to_gui
from gui.uf_objects import Uf_storage; uf_store = Uf_storage()
from gui.wizards.peak_intensity import Peak_intensity_wizard
-from pipe_control.mol_res_spin import exists_mol_res_spin_data
+from pipe_control.mol_res_spin import exists_mol_res_spin_data, spin_loop
from pipe_control.pipes import has_bundle, has_pipe
from specific_analyses.relax_disp import VAR_TIME_EXP
from specific_analyses.relax_disp.variables import CPMG_EXP, MODEL_CR72,
MODEL_LIST_CPMG_FULL, MODEL_LIST_R1RHO_FULL, MODEL_LM63, MODEL_M61,
MODEL_NOREX, MODEL_R2EFF
@@ -150,6 +152,8 @@
self.opt_func_tol = 1e-25
self.opt_max_iterations = int(1e7)
+ # Update the isotope information.
+ self.update_isotopes()
def activate(self):
@@ -163,6 +167,7 @@
# Activate or deactivate the elements.
wx.CallAfter(self.field_results_dir.Enable, enable)
wx.CallAfter(self.spin_systems.Enable, enable)
+ wx.CallAfter(self.field_isotope.Enable, enable)
wx.CallAfter(self.peak_intensity.Enable, enable)
wx.CallAfter(self.model_field.Enable, enable)
wx.CallAfter(self.button_exec_relax.Enable, enable)
@@ -189,6 +194,15 @@
# Check if sequence data is loaded
if not exists_mol_res_spin_data():
missing.append("Sequence data")
+
+ # Spin variables.
+ for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
+ # The message skeleton.
+ msg = "Spin '%s' - %s (try the %s user function)." % (spin_id,
"%s", "%s")
+
+ # Test if the nuclear isotope type has been set.
+ if not hasattr(spin, 'isotope') or spin.isotope == None:
+ missing.append(msg % ("nuclear isotope data",
"spin.isotope"))
# Spectral data.
if not hasattr(cdp, 'spectrum_ids') or len(cdp.spectrum_ids) < 2:
@@ -242,6 +256,9 @@
# Add the spin GUI element.
self.add_spin_systems(box, self)
+ # 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 peak list selection GUI element, with spacing.
box.AddSpacer(20)
self.peak_intensity = Spectra_list(gui=self.gui, parent=self,
box=box, id=str(self.data_index), fn_add=self.peak_wizard_launch,
relax_times=self.relax_times_flag, frq_flag=True, spin_lock_flag=(not
self.relax_disp_cpmg), cpmg_frq_flag=self.relax_disp_cpmg)
@@ -330,14 +347,16 @@
# Register.
if not remove:
- status.observers.gui_uf.register(self.data.pipe_bundle,
self.update_spin_count, method_name='update_spin_count')
+ 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')
# Unregister.
else:
# The methods.
- status.observers.gui_uf.unregister(self.data.pipe_bundle)
+ status.observers.gui_uf.unregister('spin count - %s' %
self.data.pipe_bundle)
status.observers.exec_lock.unregister(self.data.pipe_bundle)
+ status.observers.gui_uf.unregister('isotopes - %s' %
self.data.pipe_bundle)
# The embedded objects methods.
self.peak_intensity.observer_register(remove=True)
@@ -394,6 +413,17 @@
# Place the path in the text box.
self.field_results_dir.SetValue(str_to_gui(path))
+
+
+ def spin_isotope(self, event=None):
+ """Set the nuclear isotope types of the spins via the spin.isotope
user function.
+
+ @keyword event: The wx event.
+ @type event: wx event
+ """
+
+ # Call the user function.
+ uf_store['spin.isotope'](isotope='15N', spin_id='@N*')
def sync_ds(self, upload=False):
@@ -428,6 +458,30 @@
self.data.disp_models = self.model_field.GetValue()
else:
self.model_field.set_value(self.data.disp_models)
+
+
+ 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)
Modified: branches/relax_disp/test_suite/gui_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/gui_tests/relax_disp.py?rev=19870&r1=19869&r2=19870&view=diff
==============================================================================
--- branches/relax_disp/test_suite/gui_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/gui_tests/relax_disp.py Wed Jun 5
16:40:38 2013
@@ -31,6 +31,7 @@
import dep_check
from gui.interpreter import Interpreter; interpreter = Interpreter()
from gui.string_conv import float_to_gui, str_to_gui
+from gui.uf_objects import Uf_storage; uf_store = Uf_storage()
from status import Status; status = Status()
from test_suite.gui_tests.base_classes import GuiTestCase
@@ -90,6 +91,12 @@
# Flush the interpreter in preparation for the synchronous user
functions of the peak list wizard.
interpreter.flush()
+
+ # Set up the nuclear isotopes.
+ analysis.spin_isotope()
+ uf_store['spin.isotope'].page.SetValue('spin_id', '')
+ uf_store['spin.isotope'].wizard._go_next()
+ interpreter.flush() # Required because of the asynchronous uf
call.
# The spectral data - spectrum ID, peak list file name, CPMG
frequency (Hz), spectrometer frequency in Hertz.
data = [
r19870 - in /branches/relax_disp: gui/analyses/auto_relax_disp.py test_suite/gui_tests/relax_disp.py