def simulate_and_compare(varparams,
varparamkeys,
system,
data_arrays,
to,
light,
powers=None,
which='pulse',
irf_args={'fwhm': 55 * ps},
N_coarse=500,
roll_value=0,
comparison='linear',
absolute=True,
limits=None,
norm=True,
roll_criterion='max',
maxavgnum=10,
condensed_output=True,
verbose=False):
"""
Returns an array or list of arrays of differences between a set of
simulated data and a set of experimental data, after aligning them.
The parameters and output of this functions are eventually to be passed to
an optimization function such as ``scipy.optimize.least_sqares``.
Parameters
----------
varparams : list
Rate equation parameters or other simulation parameters that determine
the output of `system`. It does not need to be the comprehensive list
of parameters that define the system, simply the parameters with
respect to which the system output is to be optimized.
varparams must have been obtained as list(dictionary.keys()) of the
same dictionary that varparamkeys are extracted.
varparamkeys : dictionary keys
Names of varied parameters.
system : object
A system object to which `params` are passed, which contains a function
that can output an array of PL signals. The system object needs to have
been created previously in the code with dummy or guess parameters. It
is then redefined with different parameters every time the
``simulate_and_compare`` function is called.
data_list : array or list of 1D arrays
Array or list of 1D arrays containing experimental data to be compared
to the simulation. The output of ``system.PLsig`` must have the same
shape as `data_list`.
to : dictionary
Dictionary with time parameters.
light : object
Excitation object that determines simulation
powers : dictionary
List of powers at which experiment is conducted, in SI units
which : string, 'pulse' or 'cw'
whether the varied powers represent the pulsed or CW laser
irf_args: float, optional
Arguments for constructing the Instrument Response Function used for convolution. See
``convolve_irf`` function.
N_coarse : integer
N_coarse parameter of refined_simulation function.
roll_value : float, optional
Value on ``to['array']`` to which maxima of aligned arrays will be
shifted to.
comparison : 'linear' or 'log'
see ``elementwise_diff`` function. Default is linear.
absolute : boolean, optional
see ``elementwise_diff`` function. Default is False.
limits : list of 2 values, optional
lower and upper limit on time axis for which fitting is desired.
Default is None (whole time axis fitted).
norm : Boolean
Determines whether each data/simulation transient should be normalized
with respect to itself. If false, all simulation and data traces are
normalized by the simulation and data trace corresponding
to the highest power, respectively.
roll_criterion : string, 'steep' or 'max'
Determines whether the alignment of the two arrays happens by their
maximum or their steepest point. Default is 'max'
maxavgnum : integer
If `roll_criterion` is `"max"`, maxavgnum determines the `avgnum`
keyword in ``KinetiKit.kit.align_by_max().``
verbose : boolean
Whether to print the cost function at the end of each iteration.
Returns
-------
diffs : array or list of 1D arrays
Array(s) of the differences or relative differences between the passed
experimental data and simulation array(s).
al_data_list : array or list of 1D arrays
Aligned data arrays.
al_sim_list : array or list of 1D arrays
Aligned simulation arrays.
"""
param_dict = kin_kit.dict_from_list(varparams, varparamkeys)
system.update(**param_dict)
# print(system.params())
if light is not None:
pulse = light.pulse
dtime = to['array'][::to['subsample']]
global counter
if counter % settings['display_counter_every'] == 0:
if settings['display_counter']:
print(counter)
counter += 1
if system.populations is None:
pl, converged = sim.lib.simulate_func(system, dtime)
sim_arrays = sim.lib.convolve_irf(pl, dtime, irf_args)
else:
if powers is None:
transient, converged = sim.lib.refined_simulation(
system, to, light, N_coarse=N_coarse)
pl = system.PLsig(transient)
sim_arrays = sim.lib.convolve_irf(pl, dtime, irf_args)
#sim_arrays /= max(sim_arrays)
#data_arrays /= max(data_arrays)
else:
for i, power in enumerate(powers):
if which == 'pulse':
light = light.updated_with(pulse={'power': power})
elif which == 'cw':
light = light.updated_with(cw={'power': power})
else:
print('parameter "which" should be "pulse" or "cw".')
transient, converged = sim.lib.refined_simulation(
system, to, light, N_coarse=N_coarse)
pl_at_this_power = system.PLsig(transient)
if i == 0:
pl = pl_at_this_power
else:
pl = np.vstack((pl, pl_at_this_power))
sim_arrays = sim.lib.convolve_irf(pl, dtime, irf_args)
if roll_criterion == 'max':
al_data_arrays = kin_kit.align_by_max(data_arrays,
dtime,
avgnum=maxavgnum,
value=roll_value)
al_sim_arrays = kin_kit.align_by_max(sim_arrays,
dtime,
avgnum=maxavgnum,
value=roll_value)
elif roll_criterion == 'steep':
al_data_arrays = kin_kit.align_by_steep(data_arrays,
dtime,
avgnum=maxavgnum,
value=roll_value)
al_sim_arrays = kin_kit.align_by_steep(sim_arrays,
dtime,
avgnum=maxavgnum,
value=roll_value)
else:
print('Roll_criterion must be max or steep.')
sim_arrays = kin_kit.make_2d(sim_arrays)
data_arrays = kin_kit.make_2d(data_arrays)
if not norm:
# divide all traces by maximum value of highest-power trace
sim_arrays /= max(sim_arrays[np.argmax(powers)])
data_arrays /= max(data_arrays[np.argmax(powers)])
if limits is not None:
al_data_arrays = slice_by_time(al_data_arrays, dtime, limits[0],
limits[1])
al_sim_arrays = slice_by_time(al_sim_arrays, dtime, limits[0],
limits[1])
diffs = elementwise_diff(al_data_arrays,
al_sim_arrays,
norm=norm,
comparison=comparison,
absolute=absolute)
#print("diff : %0.3e"%(np.sum(diffs**2)/(to['N']/to['subsample'])))
if condensed_output:
if verbose:
print(np.average(np.sum(diffs**2)))
return np.sum(diffs**2)
else:
if verbose:
print(np.average(diffs.flatten()))
return diffs.flatten()
system = sim.systems.Biexp()
#--- Parameters of simulation and initializing of system
params = {
'A1': 1.9974e-1,
'tau1': 1.774e-9,
'tau2': 1e-10,
'offset': 0,
}
system.update(**params)
pl, converged = sim.lib.simulate_func(system, dtime)
sims = sim.lib.convolve_irf(pl, dtime, fwhm=40 * ps)
# Aligns simulation
aligned_sims = kin_kit.align_by_steep(sims, dtime, value=0.5 * ns)
#--- Plot
art.plot3scales.plot(dtime,
aligned_sims,
system,
t_dict=to,
ivtype='none',
annotate=True,
fig=None,
ResetColorCyc=True,
linewidth=6,
opaq=0.4,
mlabel='biexp sim')
sims = sim.lib.convolve_irf(pl, dtime,
irf_args) # PL signal convolved with IRF
# alignment
if roll_criterion == 'max':
aligned_data = kin_kit.align_by_max(all_y,
dtime,
value=align_to,
avgnum=avgnum)
aligned_sims = kin_kit.align_by_max(sims,
dtime,
value=align_to,
avgnum=avgnum)
elif roll_criterion == 'steep':
aligned_data = kin_kit.align_by_steep(all_y,
dtime,
value=align_to,
avgnum=avgnum)
aligned_sims = kin_kit.align_by_steep(sims,
dtime,
value=align_to,
avgnum=avgnum)
#--- Plot
fig = None
for i in range(len(aligned_data)):
color = ['#E24A33', '#348ABD'][i]
fig = artists.plot3scales.plot(dtime,
aligned_data[i],
sys_obj=None,
t_dict=None,
annotate=False,
def FuncViz(system,
p1,
p2,
p3,
p4,
p5,
p6,
p7,
p8,
p9,
p10,
p11,
p12,
p13,
p14,
p15,
p16,
p17,
p18,
p19,
p20,
to=sim.time.linear(),
N_coarse=500,
power=1e-6,
irf_args={},
data=None,
power_list=[1],
power_unit='microWatt',
align_by='steep',
avgnum=5,
slidepower=False,
xmin=0.1,
xmax=None,
ymin=1e-3,
ymax=1.2):
args = p1, p2, p3, p4, p5, p6, p7, p8, p9, p10, p11, p12, p13, p14,\
p15, p16, p17, p18, p19, p20,
param_names = system.params().keys()
trunc_args = args[:len(list(param_names))]
params = kin_kit.dict_from_list(trunc_args, param_names)
system.update(
**params
) # system is updated according to the parameters provided as *args
#--- Creating Time Array
dtime = to['array'][::to['subsample']]
pl = system.PLsig(dtime)
sims = sim.lib.convolve_irf(pl, dtime, irf_args)
# Aligns data with sim either by max. or steep
if align_by == 'steep':
aligned_sims = kin_kit.align_by_steep(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
elif align_by == 'max':
aligned_sims = kin_kit.align_by_max(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
else:
print('\'align_by\' must be \'steep\' or \'max\'')
aligned_sims = kin_kit.make_2d(aligned_sims)
fig = None
data_ended = False
sims_ended = False
for i in range(20):
if data is None:
pass
else:
data = kin_kit.make_2d(data)
try:
d = data[i]
fig = art.plot3scales.plot(dtime,
d,
sys_obj=None,
t_dict=None,
annotate=False,
fig=fig,
linewidth=1,
color=color_range[i],
mlabel='data_%0.3f' %
(power_list[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
data_ended = True
pass
try:
aligned_sim = aligned_sims[i]
art.plot3scales.plot(dtime,
aligned_sim,
system,
t_dict=to,
ivtype='none',
annotate=True,
fig=fig,
ResetColorCyc=i == 0,
color=color_range[i],
linewidth=8,
opaq=0.4,
mlabel='sim_%0.3f' % (power_list[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
sims_ended = True
pass
if sims_ended and data_ended:
break
return
def MultiPowerViz(system,
p1,
p2,
p3,
p4,
p5,
p6,
p7,
p8,
p9,
p10,
p11,
p12,
p13,
p14,
p15,
p16,
p17,
p18,
p19,
p20,
to=sim.time.linear(),
refined=True,
N_coarse=500,
pulse_power=1,
cw_power=0,
which=None,
irf_args={'fwhm': 55 * ps},
data=None,
ids=['one', 'two'],
power_unit='microWatt',
light=sim.lib.Excitation(),
align_by='steep',
avgnum=5,
xmin=0.1,
xmax=None,
ymin=1e-3,
ymax=1.2):
"""
more functionality to allow for CW and pulsed power variations
"""
args = p1, p2, p3, p4, p5, p6, p7, p8, p9, p10, p11, p12, p13, p14,\
p15, p16, p17, p18, p19, p20,
param_names = system.params().keys()
trunc_args = args[:len(list(param_names))]
params = kin_kit.dict_from_list(trunc_args, param_names)
system.update(
**params
) # system is updated according to the parameters provided as *args
#--- Creating Time Array
dtime = to['array'][::to['subsample']]
if which is None:
pulse_power *= units[power_unit]
cw_power *= units[power_unit]
light = light.updated_with(pulse={'power': pulse_power},
cw={'power': cw_power})
if refined:
transient, converged = sim.lib.refined_simulation(
system, to, light, N_coarse=N_coarse)
else:
transient, converged = sim.lib.simulate_until_steady(
system, to, light)
pl = kin_kit.make_2d(system.PLsig(transient))
sims = sim.lib.convolve_irf(pl, dtime, args=irf_args)
# Aligns data with sim either by max. or steep
if align_by == 'steep':
aligned_sims = kin_kit.align_by_steep(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
elif align_by == 'max':
aligned_sims = kin_kit.align_by_max(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
else:
print('\'align_by\' must be \'steep\' or \'max\'')
aligned_sims = kin_kit.make_2d(aligned_sims)
fig = None
data_ended = False
sims_ended = False
for i in range(20):
if data is None:
pass
else:
data = kin_kit.make_2d(data)
try:
d = data[i]
fig = art.plot3scales.plot(dtime,
d,
sys_obj=None,
t_dict=None,
annotate=False,
fig=fig,
linewidth=1,
color=color_range[i],
mlabel='data_%s' % (ids[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
data_ended = True
pass
try:
aligned_sim = aligned_sims[i]
art.plot3scales.plot(dtime,
aligned_sim,
system,
t_dict=to,
ivtype='none',
annotate=True,
fig=fig,
ResetColorCyc=i == 0,
color=color_range[i],
linewidth=8,
opaq=0.4,
mlabel='sim_%s' % (ids[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
sims_ended = True
pass
if sims_ended and data_ended:
break
return
else:
fig = None
data_ended = False
for i in range(20):
if data is None:
pass
else:
data = kin_kit.make_2d(data)
try:
d = data[i]
fig = art.plot3scales.plot(dtime,
d,
sys_obj=None,
t_dict=None,
annotate=False,
fig=fig,
linewidth=1,
color=color_range[i],
mlabel='data_%s' % (ids[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
data_ended = True
pass
if data_ended:
break
if which == 'pulse':
var_power = np.array(pulse_power) * units[power_unit]
set_power = cw_power * units[power_unit]
if which == 'cw':
var_power = np.array(cw_power) * units[power_unit]
set_power = pulse_power * units[power_unit]
for p, power in enumerate(var_power):
if which == 'pulse':
light = light.updated_with(pulse={'power': power},
cw={'power': set_power})
elif which == 'cw':
light = light.updated_with(pulse={'power': set_power},
cw={'power': power})
else:
print(' "which" should be "cw" or "pulse" ')
#print('cw_power ', light.cw_power)
if refined:
transient, converged = sim.lib.refined_simulation(
system, to, light, N_coarse=N_coarse)
else:
transient, converged = sim.lib.simulate_until_steady(
system, to, light)
pl = system.PLsig(transient)
sims = sim.lib.convolve_irf(pl, dtime, args=irf_args)
# Aligns data with sim either by max. or steep
if align_by == 'steep':
aligned_sims = kin_kit.align_by_steep(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
elif align_by == 'max':
aligned_sims = kin_kit.align_by_max(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
else:
print('\'align_by\' must be \'steep\' or \'max\'')
art.plot3scales.plot(dtime,
aligned_sims,
system,
t_dict=to,
ivtype='none',
annotate=True,
fig=fig,
ResetColorCyc=i == 0,
color=color_range[p],
linewidth=8,
opaq=0.4,
mlabel='sim_%s' % (ids[p]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
return
def MonoViz(system,
p1,
p2,
p3,
p4,
p5,
p6,
p7,
p8,
p9,
p10,
p11,
p12,
p13,
p14,
p15,
p16,
p17,
p18,
p19,
p20,
to=sim.time.linear(),
N_coarse=500,
pulse_power=1e-6,
irf_args={},
data=None,
power_unit='microWatt',
light=sim.lib.Excitation(),
align_by='steep',
avgnum=5,
xmin=0.1,
xmax=None,
ymin=1e-3,
ymax=1.2):
args = p1, p2, p3, p4, p5, p6, p7, p8, p9, p10, p11, p12, p13, p14,\
p15, p16, p17, p18, p19, p20,
param_names = system.params().keys()
trunc_args = args[:len(list(param_names))]
params = kin_kit.dict_from_list(trunc_args, param_names)
system.update(
**params
) # system is updated according to the parameters provided as *args
#--- Creating Time Array
dtime = to['array'][::to['subsample']]
if isinstance(pulse_power, np.float) or isinstance(pulse_power, np.int):
power_list = [pulse_power]
pulse_power *= units[power_unit]
light = light.updated_with(pulse={'power': pulse_power})
transient, converged = sim.lib.refined_simulation(system,
to,
light,
N_coarse=N_coarse)
pl = system.PLsig(transient)
elif isinstance(pulse_power, list):
print('list')
power_list = pulse_power
for i, power in enumerate(power_list):
power *= units[power_unit]
light = light.updated_with(pulse={'power': power})
transient, converged = sim.lib.refined_simulation(
system, to, light, N_coarse=N_coarse)
pl_at_this_power = system.PLsig(transient)
if i == 0:
pl = pl_at_this_power
else:
pl = np.vstack((pl, pl_at_this_power))
sims = sim.lib.convolve_irf(pl, dtime, irf_args)
# Aligns data with sim either by max. or steep
if align_by == 'steep':
aligned_sims = kin_kit.align_by_steep(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
elif align_by == 'max':
aligned_sims = kin_kit.align_by_max(sims,
dtime,
value=0.5 * ns,
avgnum=avgnum)
else:
print('\'align_by\' must be \'steep\' or \'max\'')
aligned_sims = kin_kit.make_2d(aligned_sims)
fig = None
data_ended = False
sims_ended = False
for i in range(20):
if data is None:
pass
else:
data = kin_kit.make_2d(data)
try:
d = data[i]
fig = art.plot3scales.plot(dtime,
d,
sys_obj=None,
t_dict=None,
annotate=False,
fig=fig,
linewidth=1,
color=color_range[i],
mlabel='data_%0.3f' %
(power_list[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
data_ended = True
pass
try:
aligned_sim = aligned_sims[i]
art.plot3scales.plot(dtime,
aligned_sim,
system,
t_dict=to,
ivtype='none',
annotate=True,
fig=fig,
ResetColorCyc=i == 0,
color=color_range[i],
linewidth=8,
opaq=0.4,
mlabel='sim_%0.3f' % (power_list[i]),
xmin=xmin,
xmax=xmax,
ymin=ymin,
ymax=ymax)
except IndexError:
sims_ended = True
pass
if sims_ended and data_ended:
break
return