def __init__(self, nstates=2, s=100, Eoff=None):
self.nstates=2
self.s=s
if(isinstance(Eoff, type(None))):
self.Eoffs=[0 for state in range(self.nstates)]
else:
self.Eoffs=Eoff
self.V_is=[pot.harmonicOscillator(x_shift=state*4, k=10) for state in range(self.nstates)]
self.eds_pot = potN.envelopedPotential(V_is=self.V_is, s=self.s, Eoff_i=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
self.fig= plt.figure()#dpi=300)
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()
def interactive_conveyor_belt(conveyorBelt=None, numsys:int=8, nbins:int=100, steps:int=100):
#if none given build cvb
if(isinstance(conveyorBelt, type(None))):
import ensembler.potentials.OneD as pot
import ensembler.system.perturbed_system as system
import ensembler.ensemble.replicas_dynamic_parameters as cvb
import ensembler.integrator as integ
integrat = integ.stochastic.metropolisMonteCarloIntegrator()
potential = pot.linearCoupledPotentials(Va=pot.harmonicOscillator(k=1.0), Vb=pot.harmonicOscillator(k=2.0))
syst = system.perturbedSystem(potential=potential , integrator=integrat)
conveyorBelt=cvb.ConveyorBelt(0.0, 8, system=syst, build=False)
conveyorBelt.simulate(steps)
(cvb_traj, systrajs) = conveyorBelt.get_trajs()
if(len(cvb_traj)==0):
raise IOError("Could not find any conveyor belt simulation in conveyorbelt traj. Please simulate first.")
bins=np.zeros(nbins)
dhdlbins=np.zeros(nbins)
for i in systrajs:
for j in range(systrajs[i].shape[0]):
index=int(np.floor(systrajs[i].lam[j]*nbins))
if index == nbins:
index=nbins-1
bins[index]+=1
dhdlbins[index]+=systrajs[i].dhdlam[j]
dhdlbins/=bins
ene = np.cumsum(dhdlbins)/nbins
lam = np.linspace(0, 1, nbins)
nReps=conveyorBelt.nReplicas
def redraw(CapLam, M):
plotEnsembler(lam, ene, CapLam=np.deg2rad(CapLam), M=M)
#build layout and components
player = ipywidgets.Play(value=0, min=0, max=360, step=1,
description="rotate")
capLam_slider = ipywidgets.IntSlider(value=0, min=0, max=360, step=1,
orientation='vertical',
description="Capital Lambda",
continous_update=True)
nReplicas_slider = ipywidgets.IntSlider(value=8, min=2, max=20, step=1,
orientation='vertical',
description="number of Replicas")
ipywidgets.jslink((capLam_slider, 'value'), (player, 'value'))
interactive_plot = ipywidgets.interactive_output(redraw,
{'CapLam':capLam_slider,
'M':nReplicas_slider})
controls = ipywidgets.VBox([player, ipywidgets.HBox([capLam_slider, nReplicas_slider])])
app = ipywidgets.AppLayout(header=None,
left_sidebar=controls,
center=interactive_plot,
right_sidebar=None,
footer=None,
align_items="center")
display(app)
return app