def __init__(self, app, system, nested_sampling):
QtGui.QWidget.__init__(self)
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.app = app
self.system = system
self.nested_sampling = nested_sampling
self.show3d = self.ui.show3d
self.ui.show3d.setSystem(system)
self.update_list()
from OpenGL.GLUT import glutInit
glutInit()
self.selected = None
self.Emax = max([r.energy for r in self.nested_sampling.replicas])
def __init__(self, app, system, nested_sampling):
QtGui.QWidget.__init__(self)
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.app = app
self.system = system
self.nested_sampling = nested_sampling
self.show3d = self.ui.show3d
self.ui.show3d.setSystem(system)
self.update_list()
from OpenGL.GLUT import glutInit
glutInit()
self.selected = None
self.Emax = max([r.energy for r in self.nested_sampling.replicas])
class NSGUI(QtGui.QMainWindow):
def __init__(self, app, system, nested_sampling):
QtGui.QWidget.__init__(self)
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.app = app
self.system = system
self.nested_sampling = nested_sampling
self.show3d = self.ui.show3d
self.ui.show3d.setSystem(system)
self.update_list()
from OpenGL.GLUT import glutInit
glutInit()
self.selected = None
self.Emax = max([r.energy for r in self.nested_sampling.replicas])
def update_list(self):
self.ui.list_replicas.clear()
for r in self.nested_sampling.replicas:
item = QReplicaInList(r)
self.ui.list_replicas.addItem(item)
def set_selected(self, x, energy):
self.selected = Replica(x, energy)
self.show3d.setCoords(x, index=1)
self.show3d.setCoords(None, index=2)
def get_Emax(self):
val = self.ui.lineEdit_Emax.text()
try:
self.Emax = float(val)
except:
print "Emax: can't turn", val, "into a float"
if self.Emax is None:
print "Emax is not set"
self.Emax = self.nested_sampling.replicas[-1].energy
return self.Emax
def on_btn_db_sample_min_clicked(self, clicked=None):
if clicked is None: return
print clicked
Emax = self.get_Emax()
x, energy = self.nested_sampling.get_starting_configuration_minima(
Emax)
self.set_selected(x, energy)
def mc_event(self, x=None, energy=None, **kwargs):
self.mc_path.append(x)
self.mc_path_energy.append(energy)
def finish_cycle(self, x, energy):
self.nested_sampling.pop_replica()
self.nested_sampling.add_new_replica(x, energy)
self.update_list()
self.selected = None
self.Emax = None
def load_stepsize(self):
stepsize = None
val = self.ui.lineEdit_stepsize.text()
try:
stepsize = float(val)
self.nested_sampling.takestep.stepsize = stepsize
except:
print "stepsize: can't convert", val, "into a float"
return None
return stepsize
def load_mciter(self):
mciter = None
val = self.ui.lineEdit_mciter.text()
try:
mciter = int(val)
self.nested_sampling.mciter = mciter
except:
print "stepsize: can't convert", val, "into an int"
return None
return mciter
def on_btn_db_sample_coords_clicked(self, clicked=None):
if clicked is None: return
Emax = self.get_Emax()
m = self.nested_sampling.bh_sampler.sample_minimum(Emax)
x = self.nested_sampling.bh_sampler.sample_coords_from_basin(m, Emax)
pot = self.system.get_potential()
e = pot.getEnergy(x)
self.set_selected(x, e)
self.show3d.setCoords(m.coords, index=2)
print "energy of minimum ", m.energy
print "energy of starting config", e
print "Emax ", Emax
def on_btn_MC_chain_clicked(self, clicked=None):
if clicked is None: return
if self.selected is None:
print "select a starting point first"
return
Emax = self.get_Emax()
if self.selected.energy >= self.Emax:
print "energy of selected must be less than Emax"
return
x, energy = self.selected.x, self.selected.energy
self.mc_path = [x]
self.mc_path_energy = [energy]
events = [self.mc_event]
self.load_stepsize()
self.load_mciter()
mc = self.nested_sampling.do_monte_carlo_chain(self.selected.x,
Emax,
self.selected.energy,
events=events)
path = np.array(self.mc_path)
labels = [
"step %d: E=%s" % (i, str(e))
for i, e in enumerate(self.mc_path_energy)
]
self.show3d.setCoordsPath(path, labels=labels)
self.finish_cycle(mc.x, mc.energy)
def on_list_replicas_itemClicked(self, item):
if item is None: return
self.set_selected(item.r.x, item.r.energy)
class NSGUI(QtGui.QMainWindow):
def __init__(self, app, system, nested_sampling):
QtGui.QWidget.__init__(self)
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.app = app
self.system = system
self.nested_sampling = nested_sampling
self.show3d = self.ui.show3d
self.ui.show3d.setSystem(system)
self.update_list()
from OpenGL.GLUT import glutInit
glutInit()
self.selected = None
self.Emax = max([r.energy for r in self.nested_sampling.replicas])
def update_list(self):
self.ui.list_replicas.clear()
for r in self.nested_sampling.replicas:
item = QReplicaInList(r)
self.ui.list_replicas.addItem(item)
def set_selected(self, x, energy):
self.selected = Replica(x, energy)
self.show3d.setCoords(x, index=1)
self.show3d.setCoords(None, index=2)
def get_Emax(self):
val = self.ui.lineEdit_Emax.text()
try:
self.Emax = float(val)
except:
print "Emax: can't turn", val, "into a float"
if self.Emax is None:
print "Emax is not set"
self.Emax = self.nested_sampling.replicas[-1].energy
return self.Emax
def on_btn_db_sample_min_clicked(self, clicked=None):
if clicked is None: return
print clicked
Emax = self.get_Emax()
x, energy = self.nested_sampling.get_starting_configuration_minima(Emax)
self.set_selected(x, energy)
def mc_event(self, x=None, energy=None, **kwargs):
self.mc_path.append(x)
self.mc_path_energy.append(energy)
def finish_cycle(self, x, energy):
self.nested_sampling.pop_replica()
self.nested_sampling.add_new_replica(x, energy)
self.update_list()
self.selected = None
self.Emax = None
def load_stepsize(self):
stepsize = None
val = self.ui.lineEdit_stepsize.text()
try:
stepsize = float(val)
self.nested_sampling.takestep.stepsize = stepsize
except:
print "stepsize: can't convert", val, "into a float"
return None
return stepsize
def load_mciter(self):
mciter = None
val = self.ui.lineEdit_mciter.text()
try:
mciter = int(val)
self.nested_sampling.mciter = mciter
except:
print "stepsize: can't convert", val, "into an int"
return None
return mciter
def on_btn_db_sample_coords_clicked(self, clicked=None):
if clicked is None: return
Emax = self.get_Emax()
m = self.nested_sampling.bh_sampler.sample_minimum(Emax)
x = self.nested_sampling.bh_sampler.sample_coords_from_basin(m, Emax)
pot = self.system.get_potential()
e = pot.getEnergy(x)
self.set_selected(x, e)
self.show3d.setCoords(m.coords, index=2)
print "energy of minimum ", m.energy
print "energy of starting config", e
print "Emax ", Emax
def on_btn_MC_chain_clicked(self, clicked=None):
if clicked is None: return
if self.selected is None:
print "select a starting point first"
return
Emax = self.get_Emax()
if self.selected.energy >= self.Emax:
print "energy of selected must be less than Emax"
return
x, energy = self.selected.x, self.selected.energy
self.mc_path = [x]
self.mc_path_energy = [energy]
events = [self.mc_event]
self.load_stepsize()
self.load_mciter()
mc = self.nested_sampling.do_monte_carlo_chain(self.selected.x, Emax, self.selected.energy, events=events)
path = np.array(self.mc_path)
labels = ["step %d: E=%s" % (i, str(e)) for i, e in enumerate(self.mc_path_energy)]
self.show3d.setCoordsPath(path, labels=labels)
self.finish_cycle(mc.x, mc.energy)
def on_list_replicas_itemClicked(self, item):
if item is None: return
self.set_selected(item.r.x, item.r.energy)
