def do_one_connection(self, min1, min2):
"""start one connect job with the given minima"""
self.textEdit.insertPlainText("\n\n")
self.textEdit_summary.insertPlainText("\nNow connecting minima %d %d\n" % (self.min1._id, self.min2._id))
self.decrunner = DECRunner(self.system, self.database, min1, min2, outstream=self.textEdit_writer,
return_smoothed_path=True)
self.decrunner.on_finished.connect(self.on_finished)
self.tstart = time.process_time()
self.decrunner.start()
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
