def pyfxcor(inspec, template, vmin=-200., vmax=200., res=3, rej=1000):
rv, cc = pyasl.crosscorrRV(inspec[0],
inspec[1],
template[0],
template[1],
vmin,
vmax,
res,
skipedge=rej)
cen_gs = np.argmax(cc)
perfx, perfy = rv[cen_gs - 5:cen_gs + 6], cc[cen_gs - 5:cen_gs + 6]
try:
gauss = ConstantModel() + GaussianModel()
pars = gauss.make_params()
pars['center'].set(value=rv[np.argmax(cc)], vary=True)
pars['amplitude'].set(value=max(cc), vary=True)
pars['sigma'].set(vary=True)
pars['c'].set(value=0, vary=True)
out = gauss.fit(perfy, pars, x=perfx)
ct = out.best_values['center']
cterr = out.params['center'].stderr
except:
return 'error', ''
return ct, cterr
def fit_peaks(
x,
y,
peak_pos,
bg="constant",
sigma_guess=2,
center_pm=20,
sigma_min=0.5,
amplitude_max_m=3.0,
bg_pm=100,
):
mod = ConstantModel()
for i, p in enumerate(peak_pos):
mod += LorentzianModel(prefix="p%s_" % i)
pars = mod.make_params()
for i, p in enumerate(peak_pos):
pars["p%s_center" % i].set(p, min=p - center_pm, max=p + center_pm)
pars["p%s_sigma" % i].set(sigma_guess, min=sigma_min)
# pars['p%s_amplitude' % i].set(10**2, min=0.0)
pars["p%s_amplitude" % i].set(
amplitude_max_m * y[find_nearest_index(x, p)], min=0.0
)
pars["c"].set(0, min=-1 * bg_pm, max=bg_pm)
out = mod.fit(y, pars, x=x, method="leastsq")
out.peak_pos = peak_pos
return out
def fitgaussian_sample(sample, components, svg, verbose, center, cmin, cmax,
amp, amin, sigma, smin):
'''Fits gaussian curve to dyad coverage for a single sample.'''
print('Fits gaussian curve to dyad coverage of sample {}'.format(sample))
input = sample + '-dyad.txt'
dyads = pd.read_csv(input, sep='\t', index_col=0, comment='#')
x = dyads.index.values
y = dyads['Relative Frequency'].values
if not amp:
amp = dyads['Relative Frequency'].max() * 100
if not center:
center = 0.0
if not sigma:
sigma = dyads.index.max() / 2
plt.figure()
plt.title(sample)
plt.xlabel('Position relative to dyad (bp)')
plt.ylabel('Relative Frequency')
plt.xlim(x[0], x[len(x) - 1])
plt.xticks(list(range(x[0], x[len(x) - 1] + 1, 25)))
plt.plot(dyads.index.values,
dyads['Relative Frequency'].values,
color='red')
plot_output = sample + '-dyad-gaussian.png'
try:
constant = ConstantModel(prefix='c_')
pars = constant.make_params()
pars['c_c'].set(value=dyads['Relative Frequency'].min(),
min=0.0,
max=dyads['Relative Frequency'].max())
gauss = GaussianModel(prefix='g_')
pars.update(gauss.make_params())
pars['g_center'].set(value=center, min=cmin, max=cmax)
pars['g_sigma'].set(value=sigma, min=smin)
pars['g_amplitude'].set(value=amp, min=amin)
mod = constant + gauss
init = mod.eval(pars, x=x)
out = mod.fit(y, pars, x=x)
if components:
plt.plot(x, init, 'b--', label='Initial fit')
if verbose:
print(out.fit_report(min_correl=0.5))
plt.plot(x, out.best_fit, 'b-', label='Best fit')
if components:
comps = out.eval_components(x=x)
plt.plot(x,
np.repeat(comps['c_'], len(x)),
'g--',
label='Constant component')
plt.plot(x, comps['g_'], 'm--', label='Gaussian component')
except Exception as e:
logging.warning(
'could not fit gaussian curve to sample {}'.format(sample), e)
if components:
plt.legend(loc='lower right')
plt.savefig(plot_output)
if svg:
plot_svg_output = sample + '-dyad-gaussian.svg'
plt.savefig(plot_svg_output, transparent=True)
plt.close()
def fit_s21mag(x_val, y_val):
peak = GaussianModel()
offset = ConstantModel()
model = peak + offset
pars = offset.make_params(c=np.median(y_val))
pars += peak.guess(y_val, x=x_val, amplitude=-0.5)
result = model.fit(y_val, pars, x=x_val)
return result
def model(self):
"""Returns the sum of all peak models."""
model = ConstantModel(prefix="BASE_")
model.set_param_hint("c", vary=False, value=0)
self.params += model.make_params()
for peak in self._peaks:
model += peak.model
return model
def fit_s21mag(x_val, y_val):
x_val_midpoint = int(np.round(len(x_val) / 2))
peak = GaussianModel()
offset = ConstantModel()
model = peak + offset
pars = offset.make_params(c=np.median(y_val))
pars += peak.guess(y_val,
x=x_val,
amplitude=-0.05,
center=x_val[x_val_midpoint])
result = model.fit(y_val, pars, x=x_val)
return result
def FitSpectrumInit(self, label):
"""
Fit the spectrum with the fit params of another spectrum (given by label) as initial values. Useful when you fit big number of similar spectra.
"""
borders = np.genfromtxt(label + '/spectrumborders_' + label + '.txt',
unpack=True)
np.savetxt(self.label + '/spectrumborders_' + self.label + '.txt',
borders)
self.y = self.y[(self.x > borders[0]) & (self.x < borders[-1])]
self.x = self.x[(self.x > borders[0]) & (self.x < borders[-1])]
FitData = np.load(label + '/fitparams_' + label + '.npz')
baseline = FitData['c'] / self.maxyvalue
ctr = FitData['x0']
sigma = FitData['sigma']
gamma = FitData['gamma']
ramanmodel = ConstantModel()
ramanmodel.set_param_hint('c', value=baseline[0], min=0)
for i in range(len(sigma)):
prefix = 'p' + str(i + 1)
tempvoigt = Model(func=voigt, prefix=prefix)
tempvoigt.set_param_hint(prefix + 'x0', value=ctr[i], min=0)
tempvoigt.set_param_hint(prefix + 'sigma', value=sigma[i], min=0)
tempvoigt.set_param_hint(prefix + 'gamma', value=gamma[i], min=0)
tempvoigt.set_param_hint(prefix + 'height',
expr='wofz(((0) + 1j*' + prefix +
'gamma) / ' + prefix +
'sigma / sqrt(2)).real')
tempvoigt.set_param_hint(prefix + 'fwhm',
expr='0.5346 * 2 *' + prefix +
'gamma + sqrt(0.2166 * (2*' + prefix +
'gamma)**2 + (2 * ' + prefix +
'sigma * sqrt(2 * log(2) ) )**2 )')
ramanmodel += tempvoigt
pars = ramanmodel.make_params()
fitresult = ramanmodel.fit(self.y, pars, x=self.x, scale_covar=True)
plt.clf()
comps = fitresult.eval_components()
xplot = np.linspace(self.x[0], self.x[-1], 1000)
plt.plot(self.x, self.y * self.maxyvalue, 'r-')
plt.plot(self.x, fitresult.best_fit * self.maxyvalue)
for i in range(0, len(sigma)):
plt.plot(
self.x, comps['p' + str(i + 1)] * self.maxyvalue +
comps['constant'] * self.maxyvalue, 'k-')
plt.savefig(self.label + '/rawplot_' + self.label + '.pdf')
save_modelresult(fitresult,
self.label + '/modelresult_' + self.label + '.sav')
plt.clf()
class CModel(Model):
"""docstring for CModel"""
def __init__(self, nexp=0, moddef=" "):
self.definition = moddef
self.model = ConstantModel()
self.nexp = 0
self.errors = None
self.params = None
self.res = None
for _ in range(nexp):
self.add_exp()
def add_exp(self):
self.nexp += 1
self.model += ExponentialModel(prefix=Prefixes[self.nexp])
def prep_params(self):
amp = '{}amplitude'
dec = '{}decay'
cntrl_expr = 'c'
self.model.set_param_hint('c', value=1.0, min=0)
for i in range(1, self.nexp + 1):
currA = amp.format(Prefixes[i])
currT = dec.format(Prefixes[i])
self.model.set_param_hint(currA, value=1.0, min=0)
self.model.set_param_hint(currT, value=1.0, min=0)
cntrl_expr += ' + ' + currA
self.params = self.model.make_params()
self.params.add('cntrl', value=1, min=1 - 1e-5, max=1 + 1e-5)
self.params['cntrl'].vary = True
self.params['cntrl'].expr = cntrl_expr
def fit(self, *args, **kwargs):
try:
self.prep_params()
self.res = self.model.fit(params=self.params, *args, **kwargs)
except Exception as e:
print("Undefined exception while fit: {} {}".format(type(e), e),
file=sys.stderr)
raise
return self.res
def has_covar(self):
covar = self.res.covar
if covar is None or np.isnan(np.sum(covar)):
return False
else:
return True
def report(self):
return self.res.fit_report(), self.res.covar
def FitSpectrum(self):
"""
Fit Spectrum with initial values provided by SelectBaseline() and SelectPeaks()
"""
polyparams = self.Fitbaseline(self)
base = polyparams[0].n
ramanmodel = ConstantModel()
ramanmodel.set_param_hint('c', value=base, min=0)
globwidth = 1
xpeak, ypeak = np.genfromtxt(self.peakfile, unpack=True)
if type(xpeak) == np.float64:
xpeak = [xpeak]
ypeak = [ypeak]
for i in range(0, len(xpeak)):
prefix = 'p' + str(i + 1)
tempvoigt = Model(func=voigt, prefix=prefix)
tempvoigt.set_param_hint(prefix + 'x0', value=xpeak[i], min=0)
tempvoigt.set_param_hint(prefix + 'sigma', value=globwidth, min=0)
tempvoigt.set_param_hint(prefix + 'gamma', value=globwidth, min=0)
tempvoigt.set_param_hint(prefix + 'height',
value=ypeak[i],
expr='wofz(((0) + 1j*' + prefix +
'gamma) / ' + prefix +
'sigma / sqrt(2)).real')
tempvoigt.set_param_hint(prefix + 'fwhm',
expr='0.5346 * 2 *' + prefix +
'gamma + sqrt(0.2166 * (2*' + prefix +
'gamma)**2 + (2 * ' + prefix +
'sigma * sqrt(2 * log(2) ) )**2 )')
ramanmodel += tempvoigt
pars = ramanmodel.make_params()
fitresult = ramanmodel.fit(self.y, pars, x=self.x, scale_covar=True)
print(fitresult.fit_report(min_correl=0.5))
comps = fitresult.eval_components()
xplot = np.linspace(self.x[0], self.x[-1], 1000)
plt.plot(self.x, self.y * self.maxyvalue, 'rx')
plt.plot(self.x, fitresult.best_fit * self.maxyvalue)
for i in range(0, len(xpeak)):
plt.plot(
self.x, comps['p' + str(i + 1)] * self.maxyvalue +
comps['constant'] * self.maxyvalue, 'k-')
plt.show()
plt.savefig(self.label + '/rawplot_' + self.label + '.pdf')
save_modelresult(fitresult,
self.label + '/modelresult_' + self.label + '.sav')
def fit_peak_df(df, model=GaussianModel, params=None, fit_range=(-np.inf, np.inf), x_field=None, fit_field='nphe2_mean', out_field='peak_fit'):
"""
Fits DataFrame with selected peak model. Appends residuals column to DataFrame.
"""
# Data
fit_min, fit_max = fit_range
df_ranged = df[(df.index > fit_min) & (df.index < fit_max)]
if x_field:
x = np.array(df_ranged[x_field])
full_x = np.array(df[x_field])
else:
x = np.array(df_ranged.index.get_values())
full_x = np.array(df.index.get_values())
y = np.array(df_ranged[fit_field].values)
full_y = np.array(df[fit_field].values)
# Models
if isinstance(model, str):
try:
model = PEAK_MODELS[model]
except KeyError:
print("Undefined model: {}, using default".format(model))
peak_mod = model(prefix='peak_')
const_mod = ConstantModel(prefix='const_')
result_model = const_mod + peak_mod
# Parameters
if not params:
pars = const_mod.make_params(c=y.min())
pars += peak_mod.guess(y, x=x, center=0)
else:
pars = params
# Fitting
result = result_model.fit(y, params=pars, x=x)
peak_eval = result.eval(x=full_x)
y_res = full_y - peak_eval
df[out_field] = pd.Series(peak_eval, index=df.index)
df[out_field + '_res'] = pd.Series(y_res, index=df.index)
return df, result
def gaussian_fit(self, x, y, paras=None, method=None):
g1model = GaussianModel(prefix='g1_')
g2model = GaussianModel(prefix='g2_')
g3model = GaussianModel(prefix='g3_')
cmodel = ConstantModel()
paras_fit = g1model.guess(data=y, x=x)
paras_fit.update(g2model.make_params())
paras_fit.update(g3model.make_params())
paras_fit['g1_amplitude'].set(min=0.)
paras_fit['g2_amplitude'].set(min=0.)
paras_fit['g3_amplitude'].set(min=0.)
paras_fit['g1_center'].set(min=paras['g1_center'] - 300.,
value=paras['g1_center'],
max=paras['g1_center'] + 300.)
paras_fit['g2_center'].set(min=paras['g2_center'] - 300.,
value=paras['g2_center'],
max=paras['g2_center'] + 300.)
paras_fit['g3_center'].set(min=paras['g3_center'] - 300.,
value=paras['g3_center'],
max=paras['g3_center'] + 300.)
paras_fit['g1_sigma'].set(min=100,
value=paras['g1_sigma'],
max=paras['g1_sigma'] + 50.)
paras_fit['g2_sigma'].set(min=100,
value=paras['g2_sigma'],
max=paras['g2_sigma'] + 50.)
paras_fit['g3_sigma'].set(min=100,
value=paras['g3_sigma'],
max=paras['g3_sigma'] + 50.)
paras_fit.update(cmodel.make_params())
model = g1model + g2model + g3model + cmodel
result = model.fit(y, x=x, params=paras_fit, mothod=method)
yfit = result.best_fit
y_para = result.best_values
residual = y - yfit
return yfit, y_para, result, residual
def test_stepmodel_erf():
x, y = get_data()
stepmod = StepModel(form='linear')
const = ConstantModel()
pars = stepmod.guess(y, x)
pars = pars + const.make_params(c=3 * y.min())
mod = stepmod + const
out = mod.fit(y, pars, x=x)
assert (out.nfev > 5)
assert (out.nvarys == 4)
assert (out.chisqr > 1)
assert (out.params['c'].value > 3)
assert (out.params['center'].value > 1)
assert (out.params['center'].value < 4)
assert (out.params['amplitude'].value > 50)
assert (out.params['sigma'].value > 0.2)
assert (out.params['sigma'].value < 1.5)
def test_stepmodel_erf():
x, y = get_data()
stepmod = StepModel(form='linear')
const = ConstantModel()
pars = stepmod.guess(y, x)
pars = pars + const.make_params(c=3*y.min())
mod = stepmod + const
out = mod.fit(y, pars, x=x)
assert(out.nfev > 5)
assert(out.nvarys == 4)
assert(out.chisqr > 1)
assert(out.params['c'].value > 3)
assert(out.params['center'].value > 1)
assert(out.params['center'].value < 4)
assert(out.params['amplitude'].value > 50)
assert(out.params['sigma'].value > 0.2)
assert(out.params['sigma'].value < 1.5)
def make_multiplegaussian_model(self, no_of_gauss=None):
""" This method creates a model of multiple gaussians with an offset. The
parameters are: 'amplitude', 'center', 'sigma', 'fwhm' and offset
'c'. For function see:
http://cars9.uchicago.edu/software/python/lmfit/builtin_models.html#models.LorentzianModel
@return lmfit.model.CompositeModel model: Returns an object of the
class CompositeModel
@return lmfit.parameter.Parameters params: Returns an object of the
class Parameters with all
parameters for the
lorentzian model.
"""
model = ConstantModel()
for ii in range(no_of_gauss):
model += GaussianModel(prefix='gaussian{0}_'.format(ii))
params = model.make_params()
return model, params
def pyfxcor(inspec, template, obj, vmin=-400., vmax=400., res=3, rej=200):
rv, cc = pyasl.crosscorrRV(inspec[0], inspec[1], template[0], template[1],
vmin, vmax, res, skipedge=rej)
cen_gs = np.argmax(cc)
perfx, perfy = rv[cen_gs-5:cen_gs+6], cc[cen_gs-5:cen_gs+6]
try:
gauss = ConstantModel() + GaussianModel()
pars = gauss.make_params()
pars['center'].set(value=rv[np.argmax(cc)], vary=True)
pars['amplitude'].set(value=max(cc), vary=True)
pars['sigma'].set(vary=True)
pars['c'].set(value=0, vary=True)
out = gauss.fit(perfy, pars, x=perfx)
ct = out.best_values['center']
cterr = out.params['center'].stderr
except:
plt.plot(inspec[0], inspec[1])
plt.savefig(obj+'.png', dpi=300)
pl.clf()
return 'error', ''
plt.subplot(311)
plt.plot(rv, cc)
curraxlim = plt.axis()
out.plot_fit(numpoints=100)
plt.axis(curraxlim)
plt.subplot(312)
plt.plot(obj[1][0], obj[1][1], 'r-', linewidth=0.5)
plt.subplot(313)
plt.plot(inspec[0], inspec[1], 'b-', linewidth=0.5)
plt.savefig(obj[0]+'.png', dpi=300)
plt.clf()
return ct, cterr
def BuiltInModels(self) :
FitInfo = self.FitInfo
ModelString = list()
for key in FitInfo['Models'] :
ModelString.append((key,FitInfo['Models'][key]['model']))
for Model in ModelString :
try :
FitModel
except :
if Model[1] == 'Constant' :
FitModel = ConstantModel(prefix=Model[0]+'_')
if Model[1] == 'Linear' :
FitModel = LinearModel(prefix=Model[0]+'_')
if Model[1] == 'Gaussian' :
FitModel = GaussianModel(prefix=Model[0]+'_')
if Model[1] == 'SkewedGaussian' :
FitModel = SkewedGaussianModel(prefix=Model[0]+'_')
if Model[1] == 'Voigt' :
FitModel = VoigtModel(prefix=Model[0]+'_')
else :
if Model[1] == 'Constant' :
FitModel = FitModel + ConstantModel(prefix=Model[0]+'_')
if Model[1] == 'Linear' :
FitModel = FitModel + LinearModel(prefix=Model[0]+'_')
if Model[1] == 'Gaussian' :
FitModel = FitModel + GaussianModel(prefix=Model[0]+'_')
if Model[1] == 'SkewedGaussian' :
FitModel = FitModel + SkewedGaussianModel(prefix=Model[0]+'_')
if Model[1] == 'Voigt' :
FitModel = FitModel + VoigtModel(prefix=Model[0]+'_')
self.FitModel = FitModel
self.ModelParameters = FitModel.make_params()
def fit_double_gaussian_sample(sample,
absolute=False,
components=False,
gaussian=False,
svg=False,
verbose=False,
center1=None,
cmin1=None,
cmax1=None,
amp1=None,
amin1=None,
sigma1=None,
smin1=None,
center2=None,
cmin2=None,
cmax2=None,
amp2=None,
amin2=None,
sigma2=None,
smin2=None,
suffix=None):
'''Fits double gaussian curve to dyad coverage for a single sample.'''
print('Fits double gaussian curve to dyad coverage of sample {}'.format(
sample))
input = sample + (suffix if suffix else '') + '-dyad.txt'
dyads = pd.read_csv(input, sep='\t', index_col=0, comment='#')
x = dyads.index.values
yheader = 'Frequency' if absolute else 'Relative Frequency'
y = dyads[yheader].values
if not amp1:
amp1 = dyads[yheader].max() * 50
if not center1:
center1 = -dyads.index.max() / 4
if not sigma1:
sigma1 = dyads.index.max() / 5
if not amp2:
amp2 = dyads[yheader].max() * 50
if not center2:
center2 = dyads.index.max() / 4
if not sigma2:
sigma2 = dyads.index.max() / 5
plt.figure()
plt.title(sample)
plt.xlabel('Position relative to dyad (bp)')
plt.ylabel('Frequency' if absolute else 'Relative Frequency')
plt.xlim(x[0], x[len(x) - 1])
plt.xticks(list(range(x[0], x[len(x) - 1] + 1, 25)))
plt.plot(x, y, color='red')
plot_output = sample + (suffix
if suffix else '') + '-dyad-double-gaussian.png'
try:
constant = ConstantModel(prefix='c_')
pars = constant.make_params()
pars['c_c'].set(value=dyads[yheader].min(),
min=0.0,
max=dyads[yheader].max())
gauss1 = GaussianModel(prefix='g1_')
pars.update(gauss1.make_params())
pars['g1_center'].set(value=center1, min=cmin1, max=cmax1)
pars['g1_sigma'].set(value=sigma1, min=smin1)
pars['g1_amplitude'].set(value=amp1, min=amin1)
gauss2 = GaussianModel(prefix='g2_')
pars.update(gauss2.make_params())
pars['g2_center'].set(value=center2, min=cmin2, max=cmax2)
pars['g2_sigma'].set(value=sigma2, min=smin2)
pars['g2_amplitude'].set(value=amp2, min=amin2)
mod = constant + gauss1 + gauss2
init = mod.eval(pars, x=x)
out = mod.fit(y, pars, x=x)
if components:
plt.plot(x, init, 'b--', label='Initial fit')
if verbose:
print(out.fit_report(min_correl=0.5))
plt.plot(x, out.best_fit, 'b-', label='Best fit')
if gaussian:
comps = out.eval_components(x=x)
constant_y = comps['c_']
plt.plot(x, [yv + constant_y for yv in comps['g1_']],
'm--',
label='Gaussian 1')
plt.plot(x, [yv + constant_y for yv in comps['g2_']],
'y--',
label='Gaussian 2')
if components:
comps = out.eval_components(x=x)
plt.plot(x,
np.repeat(comps['c_'], len(x)),
'g--',
label='Constant component')
plt.plot(x, comps['g1_'], 'm--', label='Gaussian component 1')
plt.plot(x, comps['g2_'], 'k--', label='Gaussian component 2')
except Exception as e:
logging.warning(
'could not fit double gaussian curve to sample {}'.format(sample),
e)
if components:
plt.legend(loc='lower right')
plt.savefig(plot_output)
if svg:
plot_svg_output = sample + (suffix if suffix else
'') + '-dyad-double-gaussian.svg'
plt.savefig(plot_svg_output, transparent=True)
plt.close()
for j, d in enumerate(data):
sigma = d[2] / 2
if sigma == np.nan:
continue
y = d[3:]
x = arange(len(y))
y0 = np.mean([y[:200], y[-200:]])
x0 = ((y - y0) * x).sum() / (y - y0).sum()
mod = GaussianModel()
pars = mod.guess(y, x=x)
pars['sigma'].set(sigma, min=5, max=4000)
pars['center'].set(x0, min=200, max=6500)
#pars['amplitude'].set(y.max()/sigma,min=1,max=60536)
bg = ConstantModel()
pars.update(bg.make_params())
pars['c'].set(y.min())
model = mod + bg
try:
out = model.fit(y, pars, x=x)
except:
continue
print(out.fit_report(min_correl=0.25))
ax = subplot(n, m, j + 1)
ax.tick_params(labelbottom='off')
ax.tick_params(labelleft='off')
plot(x, y, 'ob')
plot(x, out.best_fit, '-r')
res.append(out.params)
def lmfit_mngauss(x,y, *params):
"""
Fit multiple gaussians from two spectra that are multiplied together
INPUT:
x - is the wavelength array
y - is the normalized flux
params - is a tuple of 2 list/arrays of initial guess values for the each spectras parameters
(this controls the number of gaussians to be fitted
number of gaussians: len(params)/3 - 3 parameters per Gaussian)
OUTPUT:
mod - the lmfit model object used for the fit
out - the lmfit fit object that contains all the results of the fit
init- array with the initial guess model (usefull to see the initial guess when plotting)
"""
m_params = params[0]
m_mods = []
prefixes = []
for i in range(0, len(m_params), 3):
pref = "gm%02i_" % (i/3)
gauss_i = GaussianModel(prefix=pref)
if i == 0:
pars = gauss_i.guess(y, x=x)
else:
pars.update(gauss_i.make_params())
A = m_params[i]
l_cen = m_params[i+1]
sigma = m_params[i+2]
pars[pref+'amplitude'].set(A)
pars[pref+'center'].set(l_cen)
pars[pref+'sigma'].set(sigma)
m_mods.append(gauss_i)
prefixes.append(pref)
m_mod = m_mods[0]
if len(m_mods) > 1:
for m in m_mods[1:]:
m_mod += m
m_one = ConstantModel(prefix="m_one_")
prefixes.append("m_one_")
pars.update(m_one.make_params())
pars['m_one_c'].set(value=1, vary=False)
try:
n_params = params[1]
n_mods = []
#prefixes = []
for j in range(0, len(n_params), 3):
pref = "gn%02i_" % (j/3)
gauss_j = GaussianModel(prefix=pref)
pars.update(gauss_j.make_params())
A = n_params[j]
l_cen = n_params[j+1]
sigma = n_params[j+2]
pars[pref+'amplitude'].set(A)
pars[pref+'center'].set(l_cen)
pars[pref+'sigma'].set(sigma)
n_mods.append(gauss_j)
prefixes.append(pref)
n_mod = n_mods[0]
if len(n_mods) > 1:
for n in n_mods[1:]:
n_mod += n
n_one = ConstantModel(prefix="n_one_")
prefixes.append("n_one_")
pars.update(n_one.make_params())
pars['n_one_c'].set(value=1, vary=False)
mod = (m_one + m_mod) * (n_one + n_mod)
except:
print("Error with second spectra, only fitting first")
mod = m_one + m_mod
init = mod.eval(pars, x=x)
out = mod.fit(y, pars, x=x)
print("Printed prefixes", prefixes)
#print(init)
return mod, out, init
from qcodes.plots.qcmatplotlib import MatPlot
from qcodes.plots.pyqtgraph import QtPlot
from scipy.optimize import curve_fit
import scipy.integrate as integrate
import pandas as pd
import matplotlib.pyplot as plt
from lmfit.models import LorentzianModel, ConstantModel, GaussianModel
pd_dat = pd.read_csv(
'Scripts and PPT Summary/CryoRX/2020-06-22/18-15-29_qtt_scan1D/RP1.dat',
skiprows=[0, 2],
delimiter='\t')
xval = pd_dat['# "RP1"']
yval = pd_dat['S21mag']
peak = GaussianModel()
offset = ConstantModel()
model = peak + offset
pars = offset.make_params(c=np.median(yval))
pars += peak.guess(yval, x=xval, amplitude=-0.5)
result = model.fit(yval, pars, x=xval)
x = [[1 + 1.j * 1], [1 + 1.j * 100]]
print(np.mean(x))
print(abs(result.values['height']))
plt.plot(xval, yval)
plt.plot(xval, result.best_fit, 'b--')
plt.show()
amplitude1= 300 amplitude2= 300 sigma=0.4 sigma1=0.15 sigma2= 0.4 c=856.0 for filename in files: x,y = np.loadtxt(direction + filename, unpack=True) pars= L0_mod.make_params(center=center+1.0, amplitude=amplitude, sigma=sigma) pars+=L1_mod.make_params(center=center1, amplitude= amplitude1, sigma=sigma1) pars+=L2_mod.make_params(center=center2, amplitude= amplitude2, sigma=sigma2, max=2*sigma2 ) pars+=c_mod.make_params(c=c) mod =L0_mod + c_mod + L1_mod + L2_mod #Aparecen picos extra a partir de estos archivos if float(filename)>=20.50: if float(filename)==20.50: pars+=L3_mod.make_params(center= center1-0.5, amplitude= amplitude1, sigma=sigma1) pars+=L4_mod.make_params(center=center2-1.5, amplitude= amplitude2, sigma=sigma2) else: pars+=L3_mod.make_params(center= center3, amplitude= amplitude3, sigma=sigma3) pars+=L4_mod.make_params(center=center4, amplitude= amplitude4, sigma=sigma4) mod +=L3_mod + L4_mod pass
inicio = ind = list(abs(x - 805)).index(np.nanmin(abs(x - 805)))
ind = list(abs(x - 815)).index(np.nanmin(abs(x - 815)))
cavity_y = y[ind:]
cavity_x = x[ind:]
y = y[inicio:ind]
x = x[inicio:ind]
#Semillas que se dan iterativamente
pars = L0_mod.make_params(center=center, amplitude=amplitude, sigma=sigma)
pars += L1_mod.make_params(center=center1,
amplitude=amplitude1,
sigma=sigma1)
pars2 = L2_mod.guess(cavity_y, x=cavity_x)
pars += c_mod.make_params(c=c)
pars2 += c2_mod.make_params(c=c)
#bound_parameters_sigma(pars,2,5)
#Defino funcion
mod = L0_mod + c_mod + L1_mod #+ L2_mod
mod2 = L2_mod + c2_mod
#Fiteo
out = mod.fit(y, pars, x=x)
out_cavity = mod2.fit(cavity_y, pars2, x=cavity_x)
#Imprimo el archivo fit log
fit_log.write("\n\n\n\n\n\n Fitted from: %s%s \n" % (direction, filename))
now = datetime.datetime.now()
fit_log.write(
class CModel(Model):
"""docstring for CModel"""
def __init__(self, nexp=0, sum_one=False):
self.sum_one_flag = sum_one
self.model = ConstantModel()
self.nexp = 0
self.errors = None
self.params = None
self.res = None
for _ in range(nexp):
self.add_exp()
def add_exp(self):
self.nexp += 1
self.model += ExponentialModel(prefix=Prefixes[self.nexp])
def prep_params(self, tcf_type):
if tcf_type == 'acf':
self.prep_acfParams()
elif tcf_type == 'ccf':
self.prep_ccfParams()
def prep_ccfParams(self):
amp = '{}amplitude'
dec = '{}decay'
self.model.set_param_hint('c', value=1.0)
for i in range(1, self.nexp + 1):
currA = amp.format(Prefixes[i])
currT = dec.format(Prefixes[i])
self.model.set_param_hint(currA, value=1, min=-1.5, max=1.5)
self.model.set_param_hint(currT, value=1, min=0)
self.params = self.model.make_params()
def prep_acfParams(self):
amp = '{}amplitude'
dec = '{}decay'
cntrl_expr = ' '
if self.sum_one_flag:
cntrl_expr = 'c'
self.model.set_param_hint('c', value=1.0, min=0)
for i in range(1, self.nexp + 1):
currA = amp.format(Prefixes[i])
currT = dec.format(Prefixes[i])
self.model.set_param_hint(currA, value=1.0, min=0.0)
self.model.set_param_hint(currT, value=1.0, min=0.0)
if self.sum_one_flag:
cntrl_expr += ' + ' + currA
self.params = self.model.make_params()
if self.sum_one_flag:
self.params.add('cntrl', value= 1, max= 1+1e-5, min= 1-1e-5)
self.params['cntrl'].vary = True
self.params['cntrl'].expr = cntrl_expr
def fit(self, tcf_type='acf', *args, **kwargs):
try:
self.prep_params(tcf_type)
self.res = self.model.fit(params=self.params, *args, **kwargs)
except Exception as e:
print("Undefined exception while fit: {} {}".format(type(e), e), file=sys.stderr)
raise
return self.res
def has_covar(self):
covar = self.res.covar
if covar is None or np.isnan(np.sum(covar)):
return False
else:
return True
def check_errors(self):
for ivar, name in enumerate(self.res.var_names):
par = self.res.params[name]
if par.stderr / par.value > 1:
return False
return True
def report(self):
return self.res.fit_report(), self.res.covar
