def __init__(self, parent=None, system=None, app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.mdi = QtGui.QMdiArea(self)
self.setCentralWidget(self.mdi)
self.nebrunner = NEBRunner(app, system)
self.nebrunner.on_update_gui.connect(self.update)
self.nebrunner.on_run_started.connect(self.run_started)
self.nebrunner.on_run_finished.connect(self.run_finished)
# from dlg_params import EditParamsWidget
# w = QtGui.QDockWidget("NEB parameters", self)
# w.setWidget(EditParamsWidget(self,
# self.system.params.double_ended_connect.local_connect_params.NEBparams))
# self.addDockWidget(QtCore.Qt.RightDockWidgetArea, w)
#
# self.editparams = w
#
self.energies = NEBEnergyWidget()
self.view_energies = self.new_view("Energies", self.energies,
QtCore.Qt.TopDockWidgetArea)
self.view_distances = self.new_view("Distances", NEBDistanceWidget(),
QtCore.Qt.TopDockWidgetArea)
self.view_k = self.new_view("k", NEBTimeseries(attrname="k"),
QtCore.Qt.BottomDockWidgetArea)
self.view_nimages = self.new_view("nimages",
NEBTimeseries(attrname="nimages"),
QtCore.Qt.BottomDockWidgetArea)
self.view_rms = self.new_view(
"rms", NEBTimeseries(attrname="rms", yscale='log'),
QtCore.Qt.BottomDockWidgetArea)
self.show3d = Show3DWithSlider()
self.view_3d = QtGui.QDockWidget("NEB parameters", self)
self.view_3d.setWidget(self.show3d)
self.addDockWidget(QtCore.Qt.TopDockWidgetArea, self.view_3d)
#self.view_3d.setFloating(True)
self.view_3d.hide()
self.show3d.setSystem(self.system)
self.show3d.on_frame_updated.connect(self.set_current_frame)
self.centralWidget().hide()
def __init__(self, parent=None, system=None, app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.mdi = QtGui.QMdiArea(self)
self.setCentralWidget(self.mdi)
self.nebrunner = NEBRunner(app, system)
self.nebrunner.on_update_gui.connect(self.update)
self.nebrunner.on_run_started.connect(self.run_started)
self.nebrunner.on_run_finished.connect(self.run_finished)
# from dlg_params import EditParamsWidget
# w = QtGui.QDockWidget("NEB parameters", self)
# w.setWidget(EditParamsWidget(self,
# self.system.params.double_ended_connect.local_connect_params.NEBparams))
# self.addDockWidget(QtCore.Qt.RightDockWidgetArea, w)
#
# self.editparams = w
#
self.energies = NEBEnergyWidget()
self.view_energies = self.new_view("Energies", self.energies, QtCore.Qt.TopDockWidgetArea)
self.view_distances = self.new_view("Distances", NEBDistanceWidget(), QtCore.Qt.TopDockWidgetArea)
self.view_k = self.new_view("k", NEBTimeseries(attrname="k"), QtCore.Qt.BottomDockWidgetArea)
self.view_nimages = self.new_view("nimages", NEBTimeseries(attrname="nimages"), QtCore.Qt.BottomDockWidgetArea)
self.view_rms = self.new_view("rms", NEBTimeseries(attrname="rms", yscale='log'), QtCore.Qt.BottomDockWidgetArea)
self.show3d = Show3DWithSlider()
self.view_3d = QtGui.QDockWidget("NEB parameters", self)
self.view_3d.setWidget(self.show3d)
self.addDockWidget(QtCore.Qt.TopDockWidgetArea, self.view_3d)
#self.view_3d.setFloating(True)
self.view_3d.hide()
self.show3d.setSystem(self.system)
self.show3d.on_frame_updated.connect(self.set_current_frame)
self.centralWidget().hide()
class NEBExplorer(QtGui.QMainWindow):
def __init__(self, parent=None, system=None, app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.mdi = QtGui.QMdiArea(self)
self.setCentralWidget(self.mdi)
self.nebrunner = NEBRunner(app, system)
self.nebrunner.on_update_gui.connect(self.update)
self.nebrunner.on_run_started.connect(self.run_started)
self.nebrunner.on_run_finished.connect(self.run_finished)
# from dlg_params import EditParamsWidget
# w = QtGui.QDockWidget("NEB parameters", self)
# w.setWidget(EditParamsWidget(self,
# self.system.params.double_ended_connect.local_connect_params.NEBparams))
# self.addDockWidget(QtCore.Qt.RightDockWidgetArea, w)
#
# self.editparams = w
#
self.energies = NEBEnergyWidget()
self.view_energies = self.new_view("Energies", self.energies,
QtCore.Qt.TopDockWidgetArea)
self.view_distances = self.new_view("Distances", NEBDistanceWidget(),
QtCore.Qt.TopDockWidgetArea)
self.view_k = self.new_view("k", NEBTimeseries(attrname="k"),
QtCore.Qt.BottomDockWidgetArea)
self.view_nimages = self.new_view("nimages",
NEBTimeseries(attrname="nimages"),
QtCore.Qt.BottomDockWidgetArea)
self.view_rms = self.new_view(
"rms", NEBTimeseries(attrname="rms", yscale='log'),
QtCore.Qt.BottomDockWidgetArea)
self.show3d = Show3DWithSlider()
self.view_3d = QtGui.QDockWidget("NEB parameters", self)
self.view_3d.setWidget(self.show3d)
self.addDockWidget(QtCore.Qt.TopDockWidgetArea, self.view_3d)
#self.view_3d.setFloating(True)
self.view_3d.hide()
self.show3d.setSystem(self.system)
self.show3d.on_frame_updated.connect(self.set_current_frame)
self.centralWidget().hide()
def run_started(self):
self.ui.actionRun.setEnabled(False)
self.ui.actionReset.setEnabled(False)
self.ui.actionTS.setEnabled(False)
def run_finished(self):
self.ui.actionRun.setEnabled(True)
self.ui.actionReset.setEnabled(True)
self.ui.actionTS.setEnabled(True)
def set_current_frame(self, index, sender=None):
self.energies.highlight_frame(index)
def new_view(self, title, widget, pos=QtCore.Qt.RightDockWidgetArea):
child = QtGui.QDockWidget(title, self)
child.setWidget(widget)
self.addDockWidget(pos, child)
self.nebrunner.on_update_gui.connect(widget.update_gui)
return child
def new_neb(self, coords1, coords2, path=None, run=True):
self.coords1 = coords1.copy()
self.coords2 = coords2.copy()
self.initial_path = path
self.nebrunner.run(coords1, coords2, path=path, run=run)
def toggle_view(self, view, show):
if show:
view.show()
else:
view.hide()
def update(self, nebrunner):
self.show3d.setCoordsPath(nebrunner.path)
def on_actionRun_triggered(self, checked=None):
if checked is None:
return
self.nebrunner.continue_run()
def on_actionReset_triggered(self, checked=None):
if checked is None:
return
self.nebrunner.run(self.coords1,
self.coords2,
run=False,
path=self.initial_path)
def on_actionParams_triggered(self, checked=None):
if checked is None:
return
if not hasattr(self, "paramsdlg"):
self.paramsdlg = DlgParams(self.system.params.double_ended_connect.
local_connect_params.NEBparams,
parent=self)
self.paramsdlg.show()
def on_actionSave_triggered(self, checked=None):
if checked is None:
return
dialog = QtGui.QFileDialog(self)
dialog.setFileMode(QtGui.QFileDialog.AnyFile)
dialog.selectFile("path.pickle")
dialog.setAcceptMode(QtGui.QFileDialog.AcceptSave)
if (not dialog.exec_()):
return
filename = dialog.selectedFiles()[0]
pickle.dump(self.nebrunner.path, open(filename, "w"))
def on_actionLoad_triggered(self, checked=None):
if checked is None:
return
dialog = QtGui.QFileDialog(self)
dialog.setFileMode(QtGui.QFileDialog.AnyFile)
dialog.setAcceptMode(QtGui.QFileDialog.AcceptOpen)
if (not dialog.exec_()):
return
filename = dialog.selectedFiles()[0]
self.initial_path = pickle.load(open(filename))
self.nebrunner.run(self.coords1,
self.coords2,
run=False,
path=self.initial_path)
def on_actionRms_toggled(self, checked):
self.toggle_view(self.view_rms, checked)
def on_actionE_toggled(self, checked):
self.toggle_view(self.view_energies, checked)
def on_actionS_toggled(self, checked):
self.toggle_view(self.view_distances, checked)
def on_actionK_toggled(self, checked):
self.toggle_view(self.view_k, checked)
def on_actionNimages_toggled(self, checked):
self.toggle_view(self.view_nimages, checked)
def on_action3D_toggled(self, checked):
self.toggle_view(self.view_3d, checked)
def on_actionTS_triggered(self, checked=None):
if checked is None:
return
if not hasattr(self, "local_connect_explorer"):
self.local_connect_explorer = ConnectExplorerDialog(self.system,
self.app,
parent=self)
self.local_connect_explorer.show()
self.local_connect_explorer.set_nebrunner(self.nebrunner)
class NEBExplorer(QtGui.QMainWindow):
def __init__(self, parent=None, system=None, app=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.mdi = QtGui.QMdiArea(self)
self.setCentralWidget(self.mdi)
self.nebrunner = NEBRunner(app, system)
self.nebrunner.on_update_gui.connect(self.update)
self.nebrunner.on_run_started.connect(self.run_started)
self.nebrunner.on_run_finished.connect(self.run_finished)
# from dlg_params import EditParamsWidget
# w = QtGui.QDockWidget("NEB parameters", self)
# w.setWidget(EditParamsWidget(self,
# self.system.params.double_ended_connect.local_connect_params.NEBparams))
# self.addDockWidget(QtCore.Qt.RightDockWidgetArea, w)
#
# self.editparams = w
#
self.energies = NEBEnergyWidget()
self.view_energies = self.new_view("Energies", self.energies, QtCore.Qt.TopDockWidgetArea)
self.view_distances = self.new_view("Distances", NEBDistanceWidget(), QtCore.Qt.TopDockWidgetArea)
self.view_k = self.new_view("k", NEBTimeseries(attrname="k"), QtCore.Qt.BottomDockWidgetArea)
self.view_nimages = self.new_view("nimages", NEBTimeseries(attrname="nimages"), QtCore.Qt.BottomDockWidgetArea)
self.view_rms = self.new_view("rms", NEBTimeseries(attrname="rms", yscale='log'), QtCore.Qt.BottomDockWidgetArea)
self.show3d = Show3DWithSlider()
self.view_3d = QtGui.QDockWidget("NEB parameters", self)
self.view_3d.setWidget(self.show3d)
self.addDockWidget(QtCore.Qt.TopDockWidgetArea, self.view_3d)
#self.view_3d.setFloating(True)
self.view_3d.hide()
self.show3d.setSystem(self.system)
self.show3d.on_frame_updated.connect(self.set_current_frame)
self.centralWidget().hide()
def run_started(self):
self.ui.actionRun.setEnabled(False)
self.ui.actionReset.setEnabled(False)
self.ui.actionTS.setEnabled(False)
def run_finished(self):
self.ui.actionRun.setEnabled(True)
self.ui.actionReset.setEnabled(True)
self.ui.actionTS.setEnabled(True)
def set_current_frame(self, index, sender=None):
self.energies.highlight_frame(index)
def new_view(self, title, widget, pos=QtCore.Qt.RightDockWidgetArea):
child = QtGui.QDockWidget(title, self)
child.setWidget(widget)
self.addDockWidget(pos, child)
self.nebrunner.on_update_gui.connect(widget.update_gui)
return child
def new_neb(self, coords1, coords2, path=None, run=True):
self.coords1 = coords1.copy()
self.coords2 = coords2.copy()
self.initial_path=path
self.nebrunner.run(coords1, coords2, path=path, run=run)
def toggle_view(self, view, show):
if show:
view.show()
else:
view.hide()
def update(self, nebrunner):
self.show3d.setCoordsPath(nebrunner.path)
def on_actionRun_triggered(self, checked=None):
if checked is None:
return
self.nebrunner.continue_run()
def on_actionReset_triggered(self, checked=None):
if checked is None:
return
self.nebrunner.run(self.coords1, self.coords2, run=False, path=self.initial_path)
def on_actionParams_triggered(self, checked=None):
if checked is None:
return
if not hasattr(self, "paramsdlg"):
self.paramsdlg = DlgParams(self.system.params.double_ended_connect.local_connect_params.NEBparams, parent=self)
self.paramsdlg.show()
def on_actionSave_triggered(self, checked=None):
if checked is None:
return
dialog = QtGui.QFileDialog(self)
dialog.setFileMode(QtGui.QFileDialog.AnyFile)
dialog.selectFile("path.pickle")
dialog.setAcceptMode(QtGui.QFileDialog.AcceptSave);
if(not dialog.exec_()):
return
filename = dialog.selectedFiles()[0]
pickle.dump(self.nebrunner.path, open(filename, "w"))
def on_actionLoad_triggered(self, checked=None):
if checked is None:
return
dialog = QtGui.QFileDialog(self)
dialog.setFileMode(QtGui.QFileDialog.AnyFile)
dialog.setAcceptMode(QtGui.QFileDialog.AcceptOpen);
if(not dialog.exec_()):
return
filename = dialog.selectedFiles()[0]
self.initial_path = pickle.load(open(filename))
self.nebrunner.run(self.coords1, self.coords2, run=False, path=self.initial_path)
def on_actionRms_toggled(self, checked):
self.toggle_view(self.view_rms, checked)
def on_actionE_toggled(self, checked):
self.toggle_view(self.view_energies, checked)
def on_actionS_toggled(self, checked):
self.toggle_view(self.view_distances, checked)
def on_actionK_toggled(self, checked):
self.toggle_view(self.view_k, checked)
def on_actionNimages_toggled(self, checked):
self.toggle_view(self.view_nimages, checked)
def on_action3D_toggled(self, checked):
self.toggle_view(self.view_3d, checked)
def on_actionTS_triggered(self, checked=None):
if checked is None:
return
if not hasattr(self, "local_connect_explorer"):
self.local_connect_explorer = ConnectExplorerDialog(self.system, self.app, parent=self)
self.local_connect_explorer.show()
self.local_connect_explorer.set_nebrunner(self.nebrunner)
