def __init__(self, parent=None, system=None, app=None, database=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.database = database
self.coords = None
self.quenched = None
self.ui.show3d.setSystem(system)
self.database.on_minimum_added.connect(self.NewMinimum)
self.read_minima()
self.update_view()
def __init__(self, parent=None, system=None, app=None, database=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.database = database
self.coords = None
self.quenched = None
self.ui.show3d.setSystem(system)
self.database.on_minimum_added.connect(self.NewMinimum)
self.read_minima()
self.update_view()
class TakestepExplorer(QtGui.QMainWindow):
def __init__(self, parent=None, system=None, app=None, database=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.database = database
self.coords = None
self.quenched = None
self.ui.show3d.setSystem(system)
self.database.on_minimum_added.connect(self.NewMinimum)
self.read_minima()
self.update_view()
def read_minima(self):
for minimum in self.system.database.minima():
self.NewMinimum(minimum, sort_items=False)
self.ui.listMinima.sortItems(1)
def NewMinimum(self, minimum, sort_items=True):
""" add a new minimum to the system """
item = QMinimumInList(minimum)
self.ui.listMinima.addItem(item)
if sort_items:
self.ui.listMinima.sortItems(1)
def on_actionDisplace_triggered(self, checked=None):
if checked is None or self.quenched is None:
return
if self.coords is None:
self.coords = self.quenched.copy()
takestep = self.system.get_takestep()
takestep.takeStep(self.coords)
self.update_view()
def quench_event(self, coords=None, **kwargs):
self.quench_path.append(coords.copy())
def on_actionQuench_triggered(self, checked=None):
if checked is None or self.coords is None:
return
get_path = self.ui.actionShow_path.isChecked()
if get_path:
events = [self.quench_event]
else:
events = []
self.quench_path = []
quencher = self.system.get_minimizer(events=events)
ret = quencher(self.coords)
coords = ret[0]
E = ret[1]
print "energy", E
self.quenched = coords
self.coords = None
self.database.addMinimum(E, coords)
self.update_view(with_path=get_path)
def on_listMinima_currentItemChanged(self, new, old):
self.coords = None
self.quenched = new.minimum.coords
self.update_view()
def update_view(self, with_path=False):
pot = self.system.get_potential()
label = ""
if self.quenched is not None:
e, grad = pot.getEnergyGradient(self.quenched)
label = "quenched: energy = %f, rms = %s\n" % (
e, np.linalg.norm(grad) / np.sqrt(grad.size))
if self.coords is not None:
e, grad = pot.getEnergyGradient(self.coords)
label += "instant: energy = %f, rms = %s" % (
e, np.linalg.norm(grad) / np.sqrt(grad.size))
self.ui.label.setText(label)
if with_path:
coordspath = np.array(self.quench_path)
self.ui.show3d.setCoordsPath(coordspath, frame=-1)
else:
self.ui.show3d.setCoords(self.coords, index=2)
self.ui.show3d.setCoords(self.quenched, index=1)
class TakestepExplorer(QtGui.QMainWindow):
def __init__(self, parent=None, system=None, app=None, database=None):
QtGui.QMainWindow.__init__(self, parent=parent)
self.ui = UI()
self.ui.setupUi(self)
self.system = system
self.app = app
self.database = database
self.coords = None
self.quenched = None
self.ui.show3d.setSystem(system)
self.database.on_minimum_added.connect(self.NewMinimum)
self.read_minima()
self.update_view()
def read_minima(self):
for minimum in self.system.database.minima():
self.NewMinimum(minimum, sort_items=False)
self.ui.listMinima.sortItems(1)
def NewMinimum(self, minimum, sort_items=True):
""" add a new minimum to the system """
item = QMinimumInList(minimum)
self.ui.listMinima.addItem(item)
if sort_items:
self.ui.listMinima.sortItems(1)
def on_actionDisplace_triggered(self, checked=None):
if checked is None or self.quenched is None:
return
if self.coords is None:
self.coords = self.quenched.copy()
takestep = self.system.get_takestep()
takestep.takeStep(self.coords)
self.update_view()
def quench_event(self, coords=None, **kwargs):
self.quench_path.append(coords.copy())
def on_actionQuench_triggered(self, checked=None):
if checked is None or self.coords is None:
return
get_path = self.ui.actionShow_path.isChecked()
if get_path:
events = [self.quench_event]
else:
events = []
self.quench_path = []
quencher = self.system.get_minimizer(events=events)
ret = quencher(self.coords)
coords = ret[0]
E = ret[1]
print "energy", E
self.quenched = coords
self.coords = None
self.database.addMinimum(E, coords)
self.update_view(with_path=get_path)
def on_listMinima_currentItemChanged(self, new, old):
self.coords = None
self.quenched = new.minimum.coords
self.update_view()
def update_view(self, with_path=False):
pot = self.system.get_potential()
label = ""
if self.quenched is not None:
e, grad = pot.getEnergyGradient(self.quenched)
label = "quenched: energy = %f, rms = %s\n"%(e, np.linalg.norm(grad)/np.sqrt(grad.size))
if self.coords is not None:
e, grad = pot.getEnergyGradient(self.coords)
label += "instant: energy = %f, rms = %s"%(e, np.linalg.norm(grad)/np.sqrt(grad.size))
self.ui.label.setText(label)
if with_path:
coordspath = np.array(self.quench_path)
self.ui.show3d.setCoordsPath(coordspath, frame=-1)
else:
self.ui.show3d.setCoords(self.coords, index=2)
self.ui.show3d.setCoords(self.quenched, index=1)
