drltools.py 30.2 KB
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#!/usr/bin/env python3
from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
from matplotlib.figure import Figure
from PyQt5 import QtCore
from PyQt5 import QtWidgets
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from PyQt5 import QtGui
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from PyQt5 import QtPrintSupport
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from copy import copy
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import matplotlib
import numpy as np
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import prasopes.datatools as dt
import prasopes.graphtools as gt
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import prasopes.filetools as ft
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import os.path
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import logging
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matplotlib.use("Qt5Agg")

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logger = logging.getLogger('drlLogger')


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class StretchWidget(QtWidgets.QWidget):
    """horizontal stretch class"""
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    def __init__(self):
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        super(StretchWidget, self).__init__()
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        self._main = QtWidgets.QWidget()
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        self.setSizePolicy(QtWidgets.QSizePolicy.Expanding
                          ,QtWidgets.QSizePolicy.Preferred)
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def floatize(table, row, column, nonneg=True):
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    """grabs the tableWidgetItem and transforms its text safely to
    float, if the text is not acceptable as float, returns zero"""
    imptext = table.item(row, column).text()
    validator = QtGui.QDoubleValidator()
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    if nonneg == True:
        validator.setBottom(0)
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    status = validator.validate(imptext, 0)[0]
    if status == QtGui.QValidator.Acceptable:
        outfloat = float(imptext)
    else:
        outfloat = 0
    return outfloat


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def get_massargs(pt, row, ds):
    startm = floatize(pt, row, 1) - (floatize(pt, row, 2) / 2)
    endm = floatize(pt, row, 1) + (floatize(pt, row, 2) / 2)
    massargs = dt.argsubselect(ds['masses'], startm, endm)
    return massargs


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def update_profile(pt, row, dataset):
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    """parent table profile spectrum updating procedure"""
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    # Dont do anything to graph when the spectrum is not populated
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    logger.debug("updating parent table row {} profile".format(row))
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    if isinstance(dataset['masses'], type(None)):
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        return

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    spectrum = pt.cellWidget(row, 3).figure.get_axes()[0]
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    masses = dataset['masses']
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    massargs = get_massargs(pt, row, dataset)
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    yshape = np.mean(dataset['matrix'], axis=0)
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    spectrum.clear()
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    spectrum.plot(masses, yshape, ':', color='gray')
    spectrum.plot(masses[massargs], yshape[massargs], 'r')
    xex = max((masses[massargs[-1]]-masses[massargs[0]])*0.25, 0.20)
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    spectrum.set_xlim(masses[massargs[0]]-xex,
                      masses[massargs[-1]]+xex)
    ymax = max(yshape[massargs])
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    spectrum.set_ylim(ymax*-0.1, ymax*1.2)
    spectrum.figure.canvas.draw()

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def get_intensity(row, ds, drls):
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    massargs = get_massargs(drls['pt'], row, ds)
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    #prevent division by 0
    intensity = np.divide(np.sum( ds['matrix'].T[massargs].T, axis=1),
            np.clip(ds['chrom_dat'][1], np.nextafter(
                0, 1, dtype=np.float32), None))
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    return intensity


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def get_daughterset(ds, drls):
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    """Fuction to acquire the curves of the daugher ions"""
    logger.info("getting set of the daughter ions")
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    names = []
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    times = ds['chrom_dat'][0, :] - drls['tshift'].value()
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    intensities = []
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    for row in range(drls['dt'].rowCount()):
        if drls['dt'].cellWidget(row, 0).checkState() == 2:
            intensity = get_intensity(row, ds, drls)
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            corlist = []
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            for i in range(drls['cors'].value()):
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                cor = drls['dt'].cellWidget(row, 1+i*2).currentIndex() - 1
                if cor not in (-2, -1):
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                    factor = floatize(drls['dt'], row, 2+i*2, False)
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                    correction = get_intensity(cor, ds, drls) * factor
                    intensity = intensity - correction
                    corlist.append("{} * {}".format(
                        drls['dt'].item(row,2+i*2).text(),
                        drls['dt'].cellWidget(row,1+i*2).currentText()))
            cortext = " + ".join(corlist)
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            intensities.append(intensity)
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            names.append("{} - ({})".format(
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                drls['dt'].item(row, 0).text(),
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                cortext))
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    return names, times, intensities


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def get_parentset(ds, drls):
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    names = []
    times = ds['chrom_dat'][0, :]
    intensities = []
    rowlist = []
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    for row in range(drls['dt'].rowCount()):
        if drls['dt'].cellWidget(row, 0).checkState() == 2:
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            rowlist.append(row)
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            if drls['dt'].cellWidget(row, 1).currentIndex() > 0\
                    and floatize(drls['dt'], row, 2) != 0:
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                rowlist.append(
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                    drls['dt'].cellWidget(row, 1).currentIndex()-1)
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    for row in set(rowlist):
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            intensity = get_intensity(row, ds, drls)
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            intensities.append(intensity)
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            names.append(drls['dt'].item(row, 0).text())
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    return names, times, intensities


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def update_drlspectrum(ds, drls, drlspectrum):
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    """Generic DRL spectrum updating procedure"""
    logger.info("updating DRL spectrum")
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    # Do not do anything when the data set is not populated.
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    if isinstance(ds['masses'], type(None)):
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        return
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    colors = np.array([[0, 0, 0], [255, 0, 0], [0, 255, 0], [0, 0, 255],
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                       [0, 200, 255], [255, 200, 0], [255, 100, 0],
                       [200, 50, 0], [255, 0, 200], [0, 100, 0],
                       [0, 100, 255], [100, 100, 100]])
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    names, times, intensities = get_daughterset(ds, drls)
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    for i in range(len(drlspectrum.lines)):
        drlspectrum.lines[0].remove()
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    drlspectrum.axvline(0, color="#FF000088", linestyle=":")
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    i = 0
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    for row in range(drls['dt'].rowCount()):
        if drls['dt'].cellWidget(row, 0).checkState() == 2:
            drls['dt'].blockSignals(True)
            drls['dt'].item(row, 0).setBackground(QtGui.QBrush(
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                QtGui.QColor(*colors[row % len(colors)], alpha=50)))
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            drls['dt'].blockSignals(False)
            label = " {}".format(drls['pt'].item(row, 0).text())
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            intensity = intensities[i]
            if drls['rel'].checkState() == 2:
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                #Do not divide by 0
                intensity = np.divide(intensity, np.clip(np.sum(
                    intensities, 0), np.nextafter(
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                        0, 1, dtype=np.float32), None), dtype=np.float64)
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            drlspectrum.plot(times, intensity, label=label,
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                             color=(colors[row % len(colors)] / 255))
            i += 1
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        else:
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            drls['dt'].item(row, 0).setBackground(QtGui.QBrush())
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    if len(names) != 0:
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        gmax = np.amax(intensities)
        if drls['rel'].checkState() == 2:
            gmax = 1
        drlspectrum.set_ylim(top=gmax*1.1, bottom=gmax*-0.01)
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        drlspectrum.legend(loc=2)
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    drlspectrum.figure.canvas.draw()

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def gettableitemlist(ptable):
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    ion_list = []
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    for row in range(ptable.rowCount()):
        text = []
        for i in range(3):
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            if not isinstance(ptable.item(row, i), type(None)):
                frg = ptable.item(row, i).text()
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            else:
                frg = ""
            text.append(frg)
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        line = "{} ({}; fw={})".format(*text)
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        ion_list.append(line)
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    return ion_list


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def update_corrfors(drls):
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    """update corrections selection layout of the daughter table"""
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    ionlist = gettableitemlist(drls['pt'])
    for row in range(drls['dt'].rowCount()):
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        for i in range(drls['cors'].value()):
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            corfor = drls['dt'].cellWidget(row, 1+i*2)
            index = corfor.currentIndex()
            corfor.blockSignals(True)
            corfor.clear()
            corfor.addItem("")
            corfor.addItems(ionlist)
            corfor.setCurrentIndex(index)
            corfor.blockSignals(False)
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def ptable_changed(row, column, ds, drls, drlspectrum):
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    """routine called by change of the ptable spectra"""
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    logger.debug("ptable changed routine called")
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    update_corrfors(drls)
    drls['dt'].item(row, 0).setText(gettableitemlist(drls['pt'])[row])
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    if column in (1, 2):
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        update_profile(drls['pt'], row, ds)
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def dtable_changed(row, column, ds, drls, drlspectrum):
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    """routine called by change of the dtable spectra"""
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    logger.info("Change in the daughter ion table detected")
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    if drls['dt'].cellWidget(row, 0).checkState() == 2:
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        if (column == 0) or (column % 2 == 0 and drls['dt'].cellWidget(
            row, column-1).currentIndex() != 0):
            update_drlspectrum(ds, drls, drlspectrum)
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def corr_changed(correction, ds, drls, drlspectrum):
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    """routine called by change of correction for ion"""
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    logger.info('''Change of the "correct to" detected''')
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    for i in range(drls['dt'].rowCount()):
        for j in range(drls['dt'].columnCount()):
            if correction == drls['dt'].cellWidget(i, 1+j*2):
                row, column = i, 1 + j*2
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                logger.debug('''Change of the "correct to" on '''
                             '''row {}, column {}'''.format(
                                 row + 1, column + 1))
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    if (drls['dt'].cellWidget(row, 0).checkState() == 2
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       and floatize(drls['dt'], row, column+1, False) != 0):
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        update_drlspectrum(ds, drls, drlspectrum)
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def corcount_changed(ds, drls, drlspectrum):
    """routine called by change of the correction factors count"""
    logger.info('''change in the correction count detected''')
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    diff = int(drls['cors'].value() -
                  ((drls['dt'].columnCount() - 1) / 2))
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    if diff == 0:
        return
    elif diff > 0:
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        drls['dt'].blockSignals(True)
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        drls['dt'].setColumnCount(1 + (drls['cors'].value() * 2))
        newcors = []
        for col in range(drls['dt'].columnCount() - (diff * 2),
                       drls['dt'].columnCount(), 2):
            for row in range(drls['dt'].rowCount()):
                    drls['dt'].setCellWidget(
                        row, col, QtWidgets.QComboBox())
                    drls['dt'].cellWidget(row, col).setFrame(False)
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                    drls['dt'].cellWidget(row, col).setFocusPolicy(
                            QtCore.Qt.NoFocus)
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                    drls['dt'].setItem(
                        row, col+1, QtWidgets.QTableWidgetItem())
                    newcors.append(drls['dt'].cellWidget(row, col))
        list(map(lambda x: x.currentIndexChanged.connect(lambda:
            corr_changed(x, ds, drls, drlspectrum)), newcors))
        update_corrfors(drls)
        dcolums = ["Name"]
        for i in range(drls['cors'].value()):
            dcolums.append("corrected for ({})".format(i+1))
            dcolums.append("factor ({})".format(i+1))
        drls['dt'].setHorizontalHeaderLabels(dcolums)
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        drls['dt'].blockSignals(False)
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    else:
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        drls['dt'].blockSignals(True)
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        drls['dt'].setColumnCount(1 + (drls['cors'].value() * 2))
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        drls['dt'].blockSignals(False)
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        update_drlspectrum(ds, drls, drlspectrum)


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def remove_rows(ds, drls, drlspectrum, rows=None):
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    logger.info("remowing rows")
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    if rows == None:
        rows = reversed(list(set(
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            map(lambda x: x.row(), drls['pt'].selectedIndexes()))))
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    cors = []
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    for row in rows:
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        drls['dt'].cellWidget(row,0).setCheckState(0)
        drls['dt'].removeRow(row)
        drls['pt'].removeRow(row)
        for i in range(drls['dt'].rowCount()):
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            for cornum in range(drls['cors'].value()):
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                corfor = drls['dt'].cellWidget(i, 1+cornum*2)
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                cors.append(corfor)
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                corfor.disconnect()
                index = corfor.currentIndex()
                corfor.clear()
                corfor.addItem("")
                corfor.addItems(gettableitemlist(drls['pt']))
                if index == row+1:
                    corfor.setCurrentIndex(0)
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                    corr_changed(corfor, ds, drls, drlspectrum)
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                elif index > row+1:
                    corfor.setCurrentIndex(index-1)
                else:
                    corfor.setCurrentIndex(index)
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        list(map(lambda x: x.currentIndexChanged.connect(lambda:
            corr_changed(x, ds, drls, drlspectrum)), cors))
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def add_line(ds, drls, drlspectrum):
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    """add parent ion to the table"""
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    logger.debug("adding line")
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    newrow = drls['pt'].rowCount()
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    drls['pt'].blockSignals(True)
    drls['dt'].blockSignals(True)
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    drls['pt'].setRowCount(newrow + 1)
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    for i in range(3):
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        drls['pt'].setItem(newrow, i, QtWidgets.QTableWidgetItem())
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        if newrow is not 0:
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            drls['pt'].item(newrow, i).setText(str(floatize(
                    drls['pt'], newrow-1, i)+1))
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    ion_graph = Figure(figsize=(3, 1.5), dpi=100, facecolor="None")
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    ion_graph.add_subplot(111, facecolor=(1, 1, 1, 0.8),
                          position=(-0.01, -0.01, 1.02, 1.02))
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    graph_canvas = FigureCanvas(ion_graph)
    graph_canvas.setStyleSheet("background-color:transparent;")
    graph_canvas.setAutoFillBackground(False)
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    drls['pt'].setCellWidget(newrow, 3, graph_canvas)
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    drls['dt'].setRowCount(newrow + 1)
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    checkbox = QtWidgets.QCheckBox()
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    checkbox.setFocusProxy(drls['dt'])
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    dname = QtWidgets.QTableWidgetItem()
    dname.setFlags(dname.flags() & ~QtCore.Qt.ItemIsEditable)
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    dname.setTextAlignment(QtCore.Qt.AlignRight)
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    drls['dt'].setItem(newrow, 0, dname)
    drls['dt'].setCellWidget(newrow, 0, checkbox)
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    for i in range(drls['cors'].value()):
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        col = copy(1+i*2)
        drls['dt'].setCellWidget(newrow, col, QtWidgets.QComboBox())
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        drls['dt'].cellWidget(newrow, col).setFocusPolicy(QtCore.Qt.NoFocus)
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        drls['dt'].cellWidget(newrow, col).setFrame(False)
        drls['dt'].setItem(newrow, col+1, QtWidgets.QTableWidgetItem())
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    drls['pt'].blockSignals(False)
    drls['dt'].blockSignals(False)
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    cors = list(map(lambda x: drls['dt'].cellWidget(newrow, 1+x*2),
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                    range(drls['cors'].value())))
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    list(map(lambda x: x.currentIndexChanged.connect(lambda:
        corr_changed(x, ds, drls, drlspectrum)), cors))

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    ptable_changed(newrow, 1, ds, drls, drlspectrum)
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    select_all_btn_up(ds, drls, drlspectrum)
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    checkbox.stateChanged.connect(lambda: update_drlspectrum(
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        ds, drls, drlspectrum))
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    checkbox.stateChanged.connect(lambda: select_all_btn_up(
        ds, drls, drlspectrum))
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def iontable(labels):
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    """creates a table for ions"""
    table = QtWidgets.QTableWidget(columnCount=len(labels))
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    table.setSizePolicy(QtWidgets.QSizePolicy.Expanding,
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                        QtWidgets.QSizePolicy.Expanding)
    table.setHorizontalHeaderLabels(labels)
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    table.setVerticalScrollBarPolicy(QtCore.Qt.ScrollBarAlwaysOn)

    for n in range(table.columnCount()):
        table.horizontalHeader().setSectionResizeMode(
            n, QtWidgets.QHeaderView.Stretch)
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    table.setMinimumSize(600, 0)
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    return table
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def load_drltables(parent, dataset, drls, drlspectrum):
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    filename = QtWidgets.QFileDialog.getOpenFileName(
            caption="Load DRL config tables",
            filter="comma-separated values (*.csv)")[0]
    if filename is not '':
        names = []
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        masses = []
        peak_widths = []
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        states = []
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        corrections = []
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        with open(filename, 'r') as cfile:
            rawdata = cfile.read().splitlines()
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        for i in range(len(rawdata[0].split(","))-4):
            corrections.append([])
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        for i in range(1, len(rawdata)):
            rawline = rawdata[i].split(",")
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            n = len(rawline)
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            if n < 6 or not n % 2 == 0 or (rawline[3] not in map(
                str,range(3))) or not (set(map(int, rawline[4:n:2]))
                & set(range(-1, n))):
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                QtWidgets.QMessageBox.warning(
                    parent, "Load DRL config tables",
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                    "Wrong or corrupted config file.\n"
                    "Error encountered on line {}.\n"
                    "Cancelling request.".format(i+1))
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                return
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            for j, k in enumerate((names, masses, peak_widths,
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                                   states, *corrections)):
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                k.append(rawline[j])
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        for row in reversed(range(drls['pt'].rowCount())):
            drls['dt'].removeRow(row)
            drls['pt'].removeRow(row)
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        # first populate only the parent table
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        for i in range(len(names)):
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            add_line(dataset, drls, drlspectrum)
            drls['pt'].item(i, 0).setText(names[i])
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            drls['pt'].item(i, 1).setText(masses[i])
            drls['pt'].item(i, 2).setText(peak_widths[i])
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        # and after that the daughter table
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        drls['cors'].setValue(int(1 + (len(names) / 2)))
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        for i in range(len(names)):
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            for j in range(int((len(rawline)-4)/2)):
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                drls['dt'].cellWidget(i, 1+j*2).setCurrentIndex(
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                    int(corrections[0+j*2][i]))
                drls['dt'].item(i, 2+j*2).setText(corrections[1+j*2][i])
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            drls['dt'].cellWidget(i, 0).setCheckState(int(states[i]))
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def save_drlconfig(drls, parent, exp_f_name=None):
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    """safe DRL table layout so it can be summoned when needed"""
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    if exp_f_name == None:
        exp_f_name = ft.get_save_filename(
            "Save DRL table layout", "comma-separated values (*.csv)",
            "csv", parent)
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    if exp_f_name is not '':
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        corlist = []
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        for i in range(drls['cors'].value()):
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            corlist.append("corrected_to_{}, factor_{} ".format(
                i+1, i+1))
        cortext = ", ".join(corlist)
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        expf = open(exp_f_name, 'w')
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        expf.write("#ion_name, m/z, peak_width, visible,"
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                   "{}\n".format(cortext))
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        for row in range(drls['pt'].rowCount()):
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            vals = []
            for i in range(3):
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                vals.append(drls['pt'].item(row, i).text())
            vals.append(drls['dt'].cellWidget(row, 0).checkState())
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            for i in range(drls['cors'].value()):
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                vals.append(drls['dt'].cellWidget(row, 1+i*2).currentIndex())
                vals.append(drls['dt'].item(row, 2+i*2).text())
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            expf.write("{}\n".format((",".join(map(str, vals)))))
        expf.close()

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def export_drlspectrum(parent, fn, ds, drls):
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    if fn[0] is None:
        QtWidgets.QMessageBox.warning(
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            None, "Export DRL dat aset",
            "No file opened. Nothing to export, canceling request")
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        return
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    names, times, intensities = get_daughterset(ds, drls)
    subset = np.where(times > 0)[0]
    times = times[subset]
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    intensities = list(map(lambda x: x[subset], intensities))
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    pnames, ptimes, pintensities = get_parentset(ds, drls)
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    if names == []:
        QtWidgets.QMessageBox.warning(
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            None, "Export DRL data set",
            "No rows in the Corrected ions table selected. "
            "Nothing to export, canceling request")
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        return
    fname = QtWidgets.QFileDialog.getSaveFileName(
            None,"Export DRL data",
        options=(QtWidgets.QFileDialog.DontConfirmOverwrite |
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        QtWidgets.QFileDialog.HideNameFilterDetails),
        directory=os.path.basename(fn[0][:-4]))[0]
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    if fname is '':
        return
    exp_f_name = list(map(lambda x: "{}/{}-{}.csv".format(
        fname, os.path.basename(fname), x),
        ["raw", "corrected", "input"]))
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    for name in exp_f_name:
        if os.path.isfile(name):
            quest = QtWidgets.QMessageBox.warning(
                parent, "Export DRL data",
                "File {} already exists in the filesystem.\n"
                "Do you want to overwrite it?"
                .format(os.path.basename(name)),
                QtWidgets.QMessageBox.Yes, QtWidgets.QMessageBox.No)
            if quest == QtWidgets.QMessageBox.No:
                return
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    if not os.path.exists(fname):
        os.makedirs(fname)
    for i, table in enumerate([[pnames, pintensities],
                               [names, intensities]]):
        expf = open(exp_f_name[i], 'w')
        expf.write("times, {}\n".format((",".join(table[0]))))
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        expf.write("timeshift = {}".format(drls['tshift'].value()))
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        for j in range(len(times)):
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            dataset = list()
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            dataset.append(times[j])
            for intensity in table[1]:
                dataset.append(intensity[j])
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            expf.write("{}\n".format((",".join(map(str, dataset)))))
        expf.close()
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    save_drlconfig(drls, parent, exp_f_name[2])
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def print_graph(labels, ds, drls):
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    printfig = Figure(figsize=(5, 2), dpi=100)
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    printplot = printfig.add_subplot(111)
    printcanvas = FigureCanvas(printfig)
    gt.pop_plot(printplot, labels)
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    update_drlspectrum(ds, drls, printplot)
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    widget = QtWidgets.QDialog(None, windowTitle='Print preview')
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    layout = QtWidgets.QVBoxLayout(widget)
    layout.addWidget(printcanvas)
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    widget.resize(600, 400)
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    widget.show()
    dialog = QtPrintSupport.QPrintDialog()
    if dialog.exec_() == QtWidgets.QDialog.Accepted:
        printcanvas.render(dialog.printer())
    widget.close()


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def clip_range(drls):
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    """copy selected part of the table"""
    logger.debug("copying selected table cells to clipboard")
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    activeObject = QtWidgets.QApplication.focusWidget()
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    if activeObject in (drls['pt'], drls['dt']):
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        table = activeObject
        if len(table.selectedRanges()) == 0:
            return
        if len(table.selectedRanges()) > 1:
            QtWidgets.QMessageBox.warning(
                None, "Operation not supported",
                "Operation not supported for multiple ranges,\n"
                "cancelling request")
            return
        sr = table.selectedRanges()[0]
        rows = []
        for row in range(sr.topRow(), sr.bottomRow() + 1):
            line = []
            for col in range(sr.leftColumn(), sr.rightColumn() + 1):
                if isinstance(table.cellWidget(row, col),
                            QtWidgets.QComboBox):
                    line.append(
                        table.cellWidget(row, col).currentText())
                elif isinstance(table.item(row, col),
                              QtWidgets.QTableWidgetItem):
                    line.append(table.item(row, col).text())
            rows.append(("\t").join(line))
        QtWidgets.QApplication.clipboard().setText(("\n").join(rows))


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def paste_clip(ds, drls, drlspectrum):
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    logger.debug("pasting data from clipboard")
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    activeObject = QtWidgets.QApplication.focusWidget()
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    if activeObject in (drls['pt'], drls['dt'])\
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        and activeObject.selectedRanges() != []:
        table = activeObject
        if len(table.selectedRanges()) > 1:
            QtWidgets.QMessageBox.warning(
                None, "Operation not supported",
                "Operation not supported for multiple ranges,\n"
                "cancelling request")
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            return
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        cliptext = QtWidgets.QApplication.clipboard().text()
        rows = cliptext.split("\n")
        startrow = table.selectedRanges()[0].topRow()
        startcol = table.selectedRanges()[0].leftColumn()
        for i, row in enumerate(rows, start=startrow):
            cols = row.split("\t")
            for j, col in enumerate(cols, start=startcol):
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                if table == drls['pt'] and j < 3:
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                    if i >= (table.rowCount()):
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                        add_line(ds, drls, drlspectrum)
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                    table.item(i, j).setText(col)
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                if table == drls['dt'] and j != 0 and j % 2 == 0\
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                     and i < table.rowCount():
                     table.item(i,j).setText(col)


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def key_pressed(event, ds, drls, drlspectrum):
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    if event.key() == QtCore.Qt.Key_Delete:
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        rows = reversed(list(map(lambda x: x.row(),
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            drls['pt'].selectionModel().selectedRows())))
        remove_rows(ds, drls, drlspectrum, rows)
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    if event.key() == QtCore.Qt.Key_F5:
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        update_drlspectrum(ds, drls, drlspectrum)
        for row in range(drls['pt'].rowCount()):
            update_profile(drls['pt'], row, ds)
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    if event.key() == QtCore.Qt.Key_C\
        and event.modifiers().__int__() == QtCore.Qt.ControlModifier:
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        clip_range(drls)
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    if event.key() == QtCore.Qt.Key_V\
        and event.modifiers().__int__() == QtCore.Qt.ControlModifier:
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        paste_clip(ds, drls, drlspectrum)
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def select_all_btn_up(ds, drls, drlspectrum, state=None):
    logger.info('''Change of the select-all button detected''')
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    if state in (0,2):
        for row in range(drls['dt'].rowCount()):
            drls['dt'].cellWidget(row, 0).blockSignals(True)
            drls['dt'].cellWidget(row, 0).setCheckState(state)
            drls['dt'].cellWidget(row, 0).blockSignals(False)
        update_drlspectrum(ds, drls, drlspectrum)
    elif state == 1:
        drls['checkAll'].setCheckState(2)
    else:
        drls['checkAll'].blockSignals(True)
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        btns = []
        for row in range(drls['dt'].rowCount()):
            btns.append(drls['dt'].cellWidget(row, 0).checkState())
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        if all(btns):
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            drls['checkAll'].setCheckState(2)
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        elif any(btns):
            drls['checkAll'].setCheckState(1)
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        else:
            drls['checkAll'].setCheckState(0)
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        drls['checkAll'].blockSignals(False)
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def main_window(parent, ds, filename, cache):
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    """constructs a dialog window"""
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    def saveonclose(widget, event, buffer, drls, canvas):
        buffer[0], buffer[1] = drls, canvas
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        QtWidgets.QMainWindow.closeEvent(widget, event)
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    # pt = parenttable
    # dt = daughtertable
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    drls = dict(pt=None, dt=None, tshift=None, cors=None, rel=None,
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                checkAll=None)
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    window = QtWidgets.QMainWindow(
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        parent, windowTitle='Delayed reactant labeling')
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    main_widget = QtWidgets.QWidget(window)
    window.setCentralWidget(main_widget)
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    window.closeEvent = lambda event: saveonclose(
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        window, event, cache, drls, graph_canvas)
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    dial_graph = Figure(figsize=(5, 2), dpi=100, facecolor="None")
    chromplot = dial_graph.add_subplot(111, facecolor=(1, 1, 1, 0.8))
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    graph_canvas = FigureCanvas(dial_graph)
    graph_canvas.setStyleSheet("background-color:transparent;")
    graph_canvas.setAutoFillBackground(False)
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    graphlabels = dict(x=[0], y=[0], line=None, name="",
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                       xlabel="time(min)",
                       ylabel="relative intensity")
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    gt.pan_factory(chromplot)
    gt.zoom_factory(chromplot, 1.15)
    gt.pop_plot(chromplot, graphlabels)

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    time_title = QtWidgets.QLabel("Time shift (min):")
    drls['tshift'] = QtWidgets.QDoubleSpinBox(
            minimum=-100, maximum=1440, decimals=3)
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    drls['rel'] = QtWidgets.QCheckBox("Steady state approximation")
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    drls['checkAll'] = QtWidgets.QCheckBox("Select all")
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    drls['cors'] = QtWidgets.QSpinBox(minimum=0)
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    drl_load = QtWidgets.QPushButton("&Load")
    drl_save = QtWidgets.QPushButton("&Save")
    drl_export = QtWidgets.QPushButton("&Export")
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    drl_print = QtWidgets.QPushButton("&Print")
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    close = QtWidgets.QPushButton("&Close")
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    close.clicked.connect(window.close)
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    btn_add = QtWidgets.QPushButton("&Add")
    btn_rem = QtWidgets.QPushButton("Remove")

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    if cache == [None, None]:
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        dcolums = ["Name"]
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        drls['cors'].setValue(3)
        for i in range(drls['cors'].value()):
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            dcolums.append("corrected for ({})".format(i+1))
            dcolums.append("factor ({})".format(i+1))
        drls['dt'] = iontable(dcolums)
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        drls['pt'] = iontable(["Name", "Mass (m/z)", "Peak width",
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                               "profile"])
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        #TODO: DIRTY, DIRTY, DIRTY !!! do it nicer when I'll know how i want it
        for n in range(drls['dt'].columnCount()):
            drls['dt'].horizontalHeader().setSectionResizeMode(
                n, QtWidgets.QHeaderView.Interactive)
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        add_line(ds, drls, chromplot)
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    else:
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        drls = cache[0]
        graph_canvas = cache[1]
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    window.keyPressEvent = lambda event: key_pressed(
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        event, ds, drls, chromplot)
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    btn_add.clicked.connect(lambda: add_line(
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        ds, drls, chromplot))
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    btn_rem.clicked.connect(lambda: remove_rows(
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        ds, drls, chromplot))
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    drl_load.clicked.connect(lambda: load_drltables(
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        main_widget, ds, drls, chromplot))
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    drl_save.clicked.connect(lambda: save_drlconfig(
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        drls, main_widget))
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    drl_print.clicked.connect(lambda: print_graph(
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        graphlabels, ds, drls))
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    drl_export.clicked.connect(lambda: export_drlspectrum(
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        main_widget, filename, ds, drls))

    drls['pt'].itemChanged.connect(lambda item: ptable_changed(
        item.row(), item.column(), ds, drls, chromplot))
    drls['dt'].itemChanged.connect(lambda item: dtable_changed(
        item.row(), item.column(), ds, drls, chromplot))
    drls['tshift'].valueChanged.connect(lambda: update_drlspectrum(
        ds, drls, chromplot))
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    drls['cors'].valueChanged.connect(lambda: corcount_changed(
        ds, drls, chromplot))
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    drls['rel'].stateChanged.connect(lambda: update_drlspectrum(
        ds, drls, chromplot))
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    drls['checkAll'].stateChanged.connect(lambda state:
        select_all_btn_up(ds, drls, chromplot, state))

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    actionBar = QtWidgets.QToolBar(window)
    window.addToolBar(QtCore.Qt.BottomToolBarArea, actionBar)
    actionBar.setAllowedAreas(QtCore.Qt.BottomToolBarArea)
    actionBar.setFloatable(False)
    actionBar.setMovable(False)
    actionBar.setToolButtonStyle(QtCore.Qt.ToolButtonTextBesideIcon)
    actionBar.addWidget(drl_load)
    actionBar.addWidget(drl_save)
    actionBar.addWidget(drl_print)
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    actionBar.addWidget(StretchWidget())
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    actionBar.addWidget(drl_export)
    actionBar.addWidget(close)

    dtdock = QtWidgets.QDockWidget()
    dtdock.setWidget(QtWidgets.QWidget())
    dtdock_layout = QtWidgets.QVBoxLayout(dtdock.widget())
    dtdock.setWindowTitle("Corrected ions table")
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    dt_butlayout = QtWidgets.QHBoxLayout()
    dt_butlayout.addWidget(drls['checkAll'])
    dt_butlayout.addWidget(StretchWidget())
    dt_butlayout.addWidget(QtWidgets.QLabel("Number of corrections:"))
    dt_butlayout.addWidget(drls['cors'])
    dt_butlayout.addWidget(StretchWidget())
    dtdock_layout.addLayout(dt_butlayout)
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    dtdock_layout.addWidget(drls['dt'])
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    window.addDockWidget(QtCore.Qt.BottomDockWidgetArea, dtdock)
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    ptdock = QtWidgets.QDockWidget()
    ptdock.setWidget(QtWidgets.QWidget())
    ptdock_layout = QtWidgets.QVBoxLayout(ptdock.widget())
    ptdock.setWindowTitle("Raw ions table")
    ptdock_layout.addWidget(drls['pt'])
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    pt_butlayout = QtWidgets.QHBoxLayout()
    pt_butlayout.addWidget(btn_add)
    pt_butlayout.addWidget(btn_rem)
    pt_butlayout.addStretch(0)
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    ptdock_layout.addLayout(pt_butlayout)
    window.addDockWidget(QtCore.Qt.RightDockWidgetArea, ptdock)

    main_layout = QtWidgets.QVBoxLayout(main_widget)
    graphparams_layout = QtWidgets.QHBoxLayout()
    main_layout.addWidget(graph_canvas, stretch=1)
    main_layout.addLayout(graphparams_layout)
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    graphparams_layout.addWidget(time_title)
    graphparams_layout.addWidget(drls['tshift'])
    graphparams_layout.addStretch(1)
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    graphparams_layout.addWidget(drls['rel'])
    graphparams_layout.addStretch(1)
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    window.show()