Author: bugman
Date: Thu Jun 13 21:57:10 2013
New Revision: 20103
URL: http://svn.gna.org/viewcvs/relax?rev=20103&view=rev
Log:
Created a very basic GUI element for the dispersion analysis for clustering.
This is simply to make this feature more obvious. The button just launches
the relax_disp.cluster
user function.
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=20103&r1=20102&r2=20103&view=diff
==============================================================================
--- branches/relax_disp/gui/analyses/auto_relax_disp.py (original)
+++ branches/relax_disp/gui/analyses/auto_relax_disp.py Thu Jun 13 21:57:10
2013
@@ -152,8 +152,9 @@
self.opt_func_tol = 1e-25
self.opt_max_iterations = int(1e7)
- # Update the isotope information.
+ # Update the isotope and cluster information.
self.update_isotopes()
+ self.update_clusters()
def activate(self):
@@ -168,6 +169,7 @@
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.field_cluster.Enable, enable)
wx.CallAfter(self.peak_intensity.Enable, enable)
wx.CallAfter(self.model_field.Enable, enable)
wx.CallAfter(self.button_exec_relax.Enable, enable)
@@ -271,6 +273,9 @@
self.model_field = Disp_model_list_r1rho(self, box)
self.model_field.set_value(self.data.disp_models)
+ # 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)
+
# The optimisation settings.
self.grid_inc = Spin_ctrl(box, self, text="Grid search increments:",
default=21, min=1, max=100, tooltip="This is the number of increments per
dimension of the grid search performed prior to numerical optimisation.",
width_text=self.width_text, width_button=self.width_button,
spacer=self.spacer_horizontal)
self.mc_sim_num = Spin_ctrl(box, self, text="Monte Carlo simulation
number:", default=500, min=1, max=100000, tooltip="This is the number of
Monte Carlo simulations performed for error propagation and analysis. For
best results, at least 500 is recommended.", width_text=self.width_text,
width_button=self.width_button, spacer=self.spacer_horizontal)
@@ -350,6 +355,7 @@
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.
else:
@@ -357,6 +363,7 @@
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)
+ status.observers.gui_uf.unregister('clusters - %s' %
self.data.pipe_bundle)
# The embedded objects methods.
self.peak_intensity.observer_register(remove=True)
@@ -371,6 +378,17 @@
# A new wizard instance.
self.peak_wizard = Peak_intensity_wizard(relax_disp=True,
relax_disp_cpmg=self.relax_disp_cpmg, relax_disp_times=self.relax_times_flag)
+
+
+ def relax_disp_cluster(self, event=None):
+ """Set up spin clustering via the relax_disp.cluster user function.
+
+ @keyword event: The wx event.
+ @type event: wx event
+ """
+
+ # Call the user function.
+ uf_store['relax_disp.cluster'](wx_wizard_modal=True)
def relax_disp_exp_type(self, event):
@@ -423,7 +441,7 @@
"""
# Call the user function.
- uf_store['spin.isotope'](isotope='15N', spin_id='@N*')
+ uf_store['spin.isotope'](wx_wizard_modal=True, isotope='15N',
spin_id='@N*')
def sync_ds(self, upload=False):
@@ -458,6 +476,33 @@
self.data.disp_models = self.model_field.GetValue()
else:
self.model_field.set_value(self.data.disp_models)
+
+
+ def update_clusters(self):
+ """Update the cluster field."""
+
+ # Assemble a list of all unique isotope types.
+ cluster_keys = []
+ if hasattr(cdp, 'clustering'):
+ cluster_keys = sorted(cdp.clustering.keys())
+
+ # Nothing yet.
+ if not len(cluster_keys):
+ self.field_cluster.SetValue("free spins")
+
+ # List the clusters.
+ else:
+ # Build the text to show.
+ if "free spins" in cluster_keys:
+ text = "free spins"
+ else:
+ text = cluster_keys[0]
+ for i in range(1, len(cluster_keys)):
+ if cluster_keys[i] != "free spins":
+ text += ", %s" % cluster_keys[i]
+
+ # Update the text.
+ self.field_cluster.SetValue(text)
def update_isotopes(self):
r20103 - /branches/relax_disp/gui/analyses/auto_relax_disp.py