def make_fit(self, sel_set):
sel_eq = self.equations[self.EqSel.currentIndex()]
# SS fitting
if self.alldata.is_single():
calc_res = calculations.find_fit(sel_eq,
sel_eq.initializations,
np.hstack(self.data.concentrations),
np.hstack(self.data.rates))
for par_id, spbox in zip(sel_eq.param_order, self.vals):
spbox.setValue(calc_res.params[par_id].value)
# DS fitting
else:
a_isvar = False if self.SetCB.currentIndex() == 1 else True
# fit all
if sel_set == -1:
self.EncCB.setCurrentIndex(0)
self.set_equations = [calculations.find_fit(sel_eq,
sel_eq.initializations, x, y, x2)
for x, y, x2 in self.alldata.get_points(a_isvar)]
# fit selected
else:
x, y, x2 = list(self.alldata.get_points(a_isvar))[sel_set]
self.set_equations[sel_set] = calculations.find_fit(sel_eq, sel_eq.initializations, x, y, x2)
self.make_plot(multiple=True)
# display fit results
if not self.alldata.is_single():
sel_set = 0 if sel_set < 0 else sel_set
self.show_best_fit(set_num=sel_set)
def make_ds_output(self, savefolder, sel_eq):
"""
Creates outputs for double substrate
"""
plotfolder = make_file_path([savefolder, sel_eq.name])
# make fits
sub_a_fits = [calculations.find_fit(sel_eq,
sel_eq.initializations, x, y, x2)
for x, y, x2 in self.alldata.get_points(True)]
sub_b_fits = [calculations.find_fit(sel_eq,
sel_eq.initializations, x, y, x2)
for x, y, x2 in self.alldata.get_points(False)]
fits = {True: sub_a_fits, False: sub_b_fits}
# write xls
xls_file = make_file_path([plotfolder], '{} fit report.xlsx'.format(sel_eq.name))
calculations.fit_to_xls(self.alldata, fits, xls_file)
# make fit plots
plotfolder = make_file_path([savefolder, sel_eq.name])
reaction_plots.plotoutput(self.alldata, plotfolder, plot_fun=fits)
reaction_plots.resi_to_file(self.alldata, plotfolder, equations=fits)
def make_ss_outpust(self, savefolder, sel_eq):
"""
Creates outputs for single substrate
"""
# calculate parameters
calc_result = calculations.find_fit(sel_eq,
sel_eq.initializations,
np.hstack(self.alldata.concentrations),
np.hstack(self.alldata.rates))
plotfolder = make_file_path([savefolder, sel_eq.name])
# make fit plots
reaction_plots.plotoutput(self.alldata, plotfolder, plot_fun=calc_result.function)
# make residuals plot
reaction_plots.resi_to_file(self.alldata, plotfolder, equation=calc_result.function)
# make excel report
xls_file = make_file_path([plotfolder], '{} fit report.xlsx'.format(sel_eq.name))
calculations.fit_to_xls(self.alldata, calc_result, xls_file)
