def __init__(self,
system,
database,
min1=None,
min2=None,
parent=None,
app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.ui.centralwidget.hide()
self.setWindowTitle("Double ended connect")
self.app = app
self.system = system
self.database = database
self.ogl = self.ui.ogl
self.ogl.setSystem(system)
self.textEdit = self.ui.textEdit
self.textEdit.setReadOnly(True)
self.textEdit_writer = OutLog(self.textEdit)
self.view_log = self.ui.view_Log
self.ui.actionLog.setChecked(True)
if min1 is not None and min2 is not None:
self.decrunner = DECRunner(system,
database,
min1,
min2,
outstream=self.textEdit_writer)
self.decrunner.on_finished.connect(self.on_finished)
self.view_3D = self.ui.view_ogl
self.ui.action3D.setChecked(True)
self.wgt_energies = ConnectEnergyWidget(parent=self)
self.view_energies = self.new_view("Energies", self.wgt_energies,
QtCore.Qt.TopDockWidgetArea)
self.ui.actionEnergy.setChecked(True)
self.wgt_graphview = GraphViewWidget(database=self.database,
parent=self,
app=app)
self.view_graphview = self.new_view("Graph View", self.wgt_graphview,
QtCore.Qt.TopDockWidgetArea)
self.view_graphview.hide()
self.ui.actionGraph.setChecked(False)
self.ui.actionPause.setVisible(False)
self.ui.actionD_Graph.setVisible(False)
self.ui.actionSummary.setVisible(False)
self.ui.actionSummary.setChecked(False)
self.smoothed_path = None
def __init__(self, system, database, min1=None, min2=None, parent=None, app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.ui.centralwidget.hide()
self.setWindowTitle("Double ended connect")
self.app = app
self.system = system
self.database = database
self.ogl = self.ui.ogl
self.ogl.setSystem(system)
self.textEdit = self.ui.textEdit
self.textEdit.setReadOnly(True)
self.textEdit_writer = OutLog(self.textEdit)
self.view_log = self.ui.view_Log
self.ui.actionLog.setChecked(True)
if min1 is not None and min2 is not None:
self.decrunner = DECRunner(system, database, min1, min2, outstream=self.textEdit_writer)
self.decrunner.on_finished.connect(self.on_finished)
self.view_3D = self.ui.view_ogl
self.ui.action3D.setChecked(True)
self.wgt_energies = ConnectEnergyWidget(parent=self)
self.view_energies = self.new_view("Energies", self.wgt_energies, QtCore.Qt.TopDockWidgetArea)
self.ui.actionEnergy.setChecked(True)
self.wgt_graphview = GraphViewWidget(database=self.database, parent=self, app=app)
self.view_graphview = self.new_view("Graph View", self.wgt_graphview, QtCore.Qt.TopDockWidgetArea)
self.view_graphview.hide()
self.ui.actionGraph.setChecked(False)
self.ui.actionPause.setVisible(False)
self.ui.actionD_Graph.setVisible(False)
self.ui.actionSummary.setVisible(False)
self.ui.actionSummary.setChecked(False)
# self.ui.actionRandom_connect.setChecked(False)
# self.ui.actionRandom_connect.setVisible(False)
self.smoothed_path = None
class ConnectViewer(QtGui.QMainWindow):
"""
external viewer for connect runs
This viewer will use DECRunner to run a connect job in parallel.
The log messages from that run will be redirected into a GUI text viewer.
When the run is finished, the completed path will be shown in an OGL viewer
Parameters
----------
system :
database :
min1, min2 : Minimum objects
the minima to try to connect
parent :
the parent window
app :
the application
See Also
--------
DECRunner
"""
def __init__(self, system, database, min1=None, min2=None, parent=None, app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.ui.centralwidget.hide()
self.setWindowTitle("Double ended connect")
self.app = app
self.system = system
self.database = database
self.ogl = self.ui.ogl
self.ogl.setSystem(system)
self.textEdit = self.ui.textEdit
self.textEdit.setReadOnly(True)
self.textEdit_writer = OutLog(self.textEdit)
self.view_log = self.ui.view_Log
self.ui.actionLog.setChecked(True)
if min1 is not None and min2 is not None:
self.decrunner = DECRunner(system, database, min1, min2, outstream=self.textEdit_writer)
self.decrunner.on_finished.connect(self.on_finished)
self.view_3D = self.ui.view_ogl
self.ui.action3D.setChecked(True)
self.wgt_energies = ConnectEnergyWidget(parent=self)
self.view_energies = self.new_view("Energies", self.wgt_energies, QtCore.Qt.TopDockWidgetArea)
self.ui.actionEnergy.setChecked(True)
self.wgt_graphview = GraphViewWidget(database=self.database, parent=self, app=app)
self.view_graphview = self.new_view("Graph View", self.wgt_graphview, QtCore.Qt.TopDockWidgetArea)
self.view_graphview.hide()
self.ui.actionGraph.setChecked(False)
self.ui.actionPause.setVisible(False)
self.ui.actionD_Graph.setVisible(False)
self.ui.actionSummary.setVisible(False)
self.ui.actionSummary.setChecked(False)
self.smoothed_path = None
def start(self):
self.decrunner.start()
def on_finished(self):
print("success", self.decrunner.success)
if self.decrunner.success:
# get the path data
self.smoothed_path = np.array(self.decrunner.smoothed_path)
self.S = np.array(self.decrunner.S)
self.energies = np.array(self.decrunner.energies)
# show the smoothed path in the ogl viewer
self.show_path()
# plot the energies
self.make_energy_plot()
# plot the graph of minima
self.make_graph()
def make_energy_plot(self):
if self.wgt_energies.isVisible() and self.decrunner.success:
self.wgt_energies.update_gui(self.S, self.energies)
def show_path(self):
if self.ogl.isVisible() and self.smoothed_path is not None:
self.ogl.setCoordsPath(self.smoothed_path)
def make_graph(self):
if self.wgt_graphview.isVisible() and self.decrunner.success:
self.wgt_graphview.make_graph(database=self.decrunner.database, minima=self.decrunner.newminima)
self.wgt_graphview.show_graph()
def new_view(self, title, widget, pos=QtCore.Qt.RightDockWidgetArea):
child = QtGui.QDockWidget(title, self)
child.setWidget(widget)
self.addDockWidget(pos, child)
return child
def toggle_view(self, view, show):
if show:
view.show()
else:
view.hide()
def on_actionEnergy_toggled(self, checked):
self.toggle_view(self.view_energies, checked)
self.make_energy_plot()
def on_actionGraph_toggled(self, checked):
self.toggle_view(self.view_graphview, checked)
self.make_graph()
def on_action3D_toggled(self, checked):
self.toggle_view(self.view_3D, checked)
self.show_path()
def on_actionLog_toggled(self, checked):
self.toggle_view(self.view_log, checked)
def on_actionKill_triggered(self, checked=None):
sys.stderr.write( "kill toggled, terminating early\n")
if checked is None: return
self.decrunner.terminate_early()
def closeEvent(self, event):
self.on_actionKill_triggered(True)
super(ConnectViewer, self).closeEvent(event)