def init_containers():
"""Initialization of the spectra containers
"""
cont_p_re = qr.TwoDSpectrumContainer()
cont_p_re.use_indexing_type("integer")
cont_p_nr = qr.TwoDSpectrumContainer()
cont_p_nr.use_indexing_type("integer")
cont_m_re = qr.TwoDSpectrumContainer()
cont_m_re.use_indexing_type("integer")
cont_m_nr = qr.TwoDSpectrumContainer()
cont_m_nr.use_indexing_type("integer")
return (cont_p_re, cont_p_nr, cont_m_re, cont_m_nr)
def step_given_2(context):
"""
And I have an empty TwoDSpectrum container
"""
container = qr.TwoDSpectrumContainer()
context.container = container
def _container(context, N, cls):
import numpy
Nn = int(N)
spectra = []
def func(x, y, t):
Delta = 10.0
omega = 2.0 * 3.14159 / 20.0
gamma = 1.0 / 100.0
data = numpy.zeros((len(x), len(y)))
for i_x in range(len(x)):
data[i_x, :] = numpy.exp(-((x[i_x]+y)/Delta)**2)* \
numpy.cos(omega*t)*numpy.exp(-t/gamma)
return data
time = cls(0.0, Nn, 2.0)
xrange = qr.ValueAxis(-50.0, 100, 1.0)
yrange = qr.ValueAxis(-50.0, 100, 1.0)
cont = qr.TwoDSpectrumContainer()
cont.use_indexing_type(time)
for k_n in range(Nn):
tt = time.data[k_n]
data = func(xrange.data, yrange.data, tt)
spect = qr.TwoDSpectrum()
spect.set_resolution("off")
spect.set_data_flag("total")
#spect.set_data(data)
spect._add_data(data, dtype="total")
spect.set_axis_1(xrange)
spect.set_axis_3(yrange)
spectra.append(spect)
cont.set_spectrum(spect, tt)
context.container = cont
print("Simulation stops, because `stop_after_propagation == True`")
exit()
print("Calculating 2D spectra:")
#
# Laser pulse weighting is on the way
#
#spectrum = qr.DFunction(time, values)
# lab.set_pulse_spectra((0,1,2,3), stype="power", spectrum )
#
# we define a container for 2D spectra
#
cont = qr.TwoDSpectrumContainer(t2axis=time_so)
#
# spectra will be indexed by the times in the time axis `time_so`
#
cont.use_indexing_type(time_so)
#
# We define two-time axes, which will be FFTed and will define the omega_1 and
# omega_3 axes of the 2D spectrum
#
t1axis = qr.TimeAxis(0.0, t1_N_steps, t1_time_step)
t3axis = qr.TimeAxis(0.0, t3_N_steps, t3_time_step)
#
# This calculator calculated 2D spectra from the effective width defined above
#
INP.special_pair))
if use_trimer:
E0 = INP.special_pair["E_Pplus"]
else:
E0 = INP.E_P # transition energy (in 1/cm) of the reference monomer
###############################################################################
###############################################################################
###############################################################################
#
# Container for resulting 2D maps
#
cont_p_re = qr.TwoDSpectrumContainer()
cont_p_re.use_indexing_type("integer")
cont_p_nr = qr.TwoDSpectrumContainer()
cont_p_nr.use_indexing_type("integer")
cont_m_re = qr.TwoDSpectrumContainer()
cont_m_re.use_indexing_type("integer")
cont_m_nr = qr.TwoDSpectrumContainer()
cont_m_nr.use_indexing_type("integer")
#
#
# LOOP OVER SIMULATIONS
#
#
E0 = sp.params["E0"]
dE = sp.params["dE"]
omega = sp.params["omega"]
return [[E0, "--k"], [E0 + dE, "--b"], [E0 + dE - omega, "--r"]]
if do_nodes:
nodes = [i for i in range(Nnods)] #0, 1, 2, 3, 4]
else:
nodes = [0]
print("\n*** Making energy gap scan movie ***\n")
for ext_i in ext:
cont = qr.TwoDSpectrumContainer()
cont.use_indexing_type("integer")
#
# Unite nodes
#
ii = 0
print("Creating spectral container ...")
for node in nodes:
if do_nodes:
ndp = "_" + str(node)
else:
ndp = ""
file_name = os.path.join(target_dir,
w1_min = rwa_cm - 700.0
w1_max = rwa_cm + 700.0
w3_min = rwa_cm - 700.0
w3_max = rwa_cm + 700.0
window_2D = [w1_min, w1_max, w3_min, w3_max]
t_start = time.time()
#
# Plotting with given units on axes
#
with energy_units("1/cm"):
k = 0
twods = qr.TwoDSpectrumContainer(t2s)
for tt2 in t2s.data:
# calculate spectra iteratively
spect = tcalc.calculate_next()
# save memory by trimming the spectrum
spect.trim_to(window=window_2D)
# save it to a container
twods.set_spectrum(spect)
# plot it
#spect.plot(window=window_2D) #,vmax=1.0, cbmax=cbmax)
# save figure
#figname = "fig"+str(round(tt2))+".png"
#print("saving file: ", figname, " with 2D spectrum at ", tt2, "fs")
#spect.savefig(figname)
