def dd_from_slope(st_slope, en_slope): dt = Datafile('./data/b3_alkanes.dxf') tss = dt.active_traces(all_tr=True) pf_opts = {'init_slope': 500, 'start_slope': 100, 'end_slope': 100, \ 'min_peak_height': 50, 'max_peak_width': 1.5} pf_opts['start_slope'] = st_slope pf_opts['end_slope'] = en_slope pts = find_peaks_iso(tss, simple_peak_find, pf_opts, mp=False) pks = integrate_peaks(tss, pts, drop_integrate, \ {}, isomode=True, mp=False) dt.children += pks for pk in pks: if pk.area(44) > 1000: pk.info['p-type'] = 'Isotope Standard' #import IPython; IPython.embed() tot_off = [] for pk in pks: tdiff = known_times - float(pk.info['p-s-time']) if np.abs(tdiff).min() < 0.1: known_dv = known_d13cs[np.abs(tdiff).argmin()] tot_off.append(float(pk.d13C()) - known_dv) dt.children = [] return np.average(tot_off), np.std(tot_off), len(tot_off)
def integrate_peaks(self, tss, found_peaks, isomode=False, mp=False): submnu = self.ui.actionIntegrator.menu().children() opt = [i for i in submnu if i.isChecked()][0].text() int_f = aston.qtgui.MenuOptions.integrators[opt] int_fopts = self.get_f_opts(int_f) return integrate_peaks(tss, found_peaks, int_f, int_fopts, isomode, mp)
def integrate_peaks(self, tss, found_peaks, isomode=False, mp=False): opt = self.state['integrator'] int_f = aston.qtgui.MenuOptions.integrators[opt] int_fopts = self.get_f_opts(int_f) return integrate_peaks(tss, found_peaks, int_f, int_fopts, isomode, mp)