def __init__(self, potential: pot.envelopedPotential = pot.envelopedPotential(
V_is=[pot.harmonicOscillatorPotential(x_shift=2), pot.harmonicOscillatorPotential(x_shift=-2)], eoff=[0, 0]),
sampler: samplerCls = metropolisMonteCarloIntegrator(),
conditions: Iterable[conditionCls] = [],
temperature: float = 298.0, start_position: Union[Number, Iterable[Number]] = None,
eds_s: float = 1, eds_Eoff: Iterable[Number] = [0, 0]):
"""
__init__
construct a eds-System that can be used to manage a simulation.
Parameters
----------
potential: pot.envelopedPotential, optional
potential function class to be explored by sampling
sampler: sampler, optional
sampling method, that allows exploring the potential function
conditions: Iterable[condition], optional
conditions that shall be applied to the system.
temperature: float, optional
The temperature of the system (default: 298K)
start_position:
starting position for the simulation and setup of the system.
eds_s: float, optional
is the S-value of the EDS-Potential
eds_Eoff: Iterable[Number], optional
giving the energy offsets for the
"""
################################
# Declare Attributes
#################################
self._currentEdsS = eds_s
self._currentEdsEoffs = eds_Eoff
self.state = data.envelopedPStstate
super().__init__(potential=potential, sampler=sampler, conditions=conditions, temperature=temperature,
start_position=start_position)
# Output
self.set_s(self._currentEdsS)
self.set_eoff(self._currentEdsEoffs)
def redraw_states(self, nstates_event):
self.nstates = nstates_event["new"]
# Plotting stuff
for line in self.ax.lines:
if (line != self.eds_line):
self.ax.lines.remove(line)
del line
self.positions_state = np.arange(-4, 4 * self.nstates, 0.5)
self.positions = [[x] for x in self.positions_state]
V_is = [
pot.harmonicOscillatorPotential(x_shift=state * 4, k=10)
for state in range(self.nstates)
]
for state_e in [V.ene(self.positions_state) for V in V_is]:
self.ax.plot(self.positions_state, state_e, alpha=0.8, lw=5)
self.ax.set_xlim([-4, (4 * self.nstates)])
# pot
self.Eoffs = self.eds_pot.Eoff
if (len(self.Eoffs) < self.nstates):
for x in range(len(self.Eoffs), self.nstates):
self.Eoffs.append(0)
elif (len(self.Eoffs) > self.nstates):
self.Eoffs = self.Eoffs[:self.nstates]
self.eoff_sliders_box.children = self.make_eoff_sliders(self.nstates)
self.eds_pot = pot.envelopedPotential(V_is=V_is,
s=np.log10(1 +
(self.s**1.5 / 1000)),
eoff=self.Eoffs)
eds_enes = self.eds_pot.ene(self.positions)
self.eds_line.set_data(self.positions, eds_enes)
self.fig.canvas.draw()
self.fig.canvas.flush_events()
def __init__(self, nstates=2, s=100, Eoff=None, figsize=[12, 6]):
self.nstates = nstates
self.s = s
plt.ion()
if (isinstance(Eoff, type(None))):
self.Eoffs = [0 for state in range(self.nstates)]
else:
self.Eoffs = Eoff
self.V_is = [
pot.harmonicOscillatorPotential(x_shift=state * 4, k=10)
for state in range(self.nstates)
]
self.eds_pot = pot.envelopedPotential(V_is=self.V_is,
s=self.s,
eoff=self.Eoffs)
##Parameters
self.positions_state = np.arange(-4, 4 * self.nstates, 0.5)
self.positions = np.arange(-4, 4 * self.nstates,
0.5) # [x for x in self.positions_state]
energies = [V.ene(self.positions_state) for V in self.V_is]
eds_enes = self.eds_pot.ene(self.positions)
# plot
if (figsize is None):
self.fig = plt.figure() # dpi=300)
else:
self.fig = plt.figure(figsize=figsize)
ax = self.fig.add_subplot()
ax.set_ylim([-50, 50])
ax.set_xlim([-4, (4 * self.nstates)])
ax.set_xlabel("x")
ax.set_ylabel("V")
##init plots
ax.plot(self.positions, energies[0], "C1", alpha=0.8, lw=5)
ax.plot(self.positions, energies[1], "C2", alpha=0.8, lw=5)
self.eds_line = ax.plot(self.positions,
eds_enes,
"C3",
lw=2,
zorder=100)[0]
self.ax = ax
# sliders
##states
state_label = ipywidgets.Label("Number of States")
state_slider = ipywidgets.IntSlider(value=2,
min=2,
max=10,
step=1,
orientation='horizontal')
state_slider.observe(self.redraw_states, names="value")
##svals
s_slider = ipywidgets.FloatSlider(value=100,
min=0.1,
max=101,
step=1,
orientation='horizontal',
continous_update=True)
self.s_label = ipywidgets.Label(
"smoothing Parameter: " +
str(np.log10(1 + (s_slider.value**1.5 / 1000))))
s_slider.observe(self.redraw_s, names="value")
player = ipywidgets.Play(value=100,
min=0.1,
max=100,
step=1,
description="s_values")
ipywidgets.jslink((s_slider, 'value'), (player, 'value'))
##eoffs
eoff_sliders = self.make_eoff_sliders(self.nstates)
# listeners
# layout
state_slider = ipywidgets.HBox([state_label, state_slider])
s_box = ipywidgets.HBox([self.s_label, player, s_slider])
self.eoff_sliders_box = ipywidgets.HBox(eoff_sliders)
controls = ipywidgets.VBox(
[state_slider, s_box, self.eoff_sliders_box])
self.redraw_s({"new": 100})
display(controls)
self.fig.show()
