drltools.py 15.8 KB
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#!/usr/bin/env python3

from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
from matplotlib.figure import Figure
from matplotlib.widgets import SpanSelector
from PyQt5 import QtCore
from PyQt5 import QtWidgets
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from PyQt5 import QtGui
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import sys
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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matplotlib.use("Qt5Agg")

class HBar(QtWidgets.QFrame):
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    """horizontal bar class"""
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    def __init__(self):
        super(HBar, self).__init__()
        self._main = QtWidgets.QWidget()
        self.setFrameShape(QtWidgets.QFrame.HLine)


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def update_profile(start, end, spectrum, dataset):
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    """spectrum updating procedure"""
    #Dont do anything to graph when the spectrum is not populated
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    if (type(dataset['masses'])) == type(None):
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        return

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    masses = dataset['masses']
    massargs = dt.argsubselect(masses, start, end)
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    yshape = np.mean(dataset['matrix'], axis=0)
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    spectrum.clear()
    dots_x = masses
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    dots_y = yshape
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    full_x = masses[massargs]
    full_y = yshape[massargs]
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    spectrum.plot(dots_x, dots_y, ':', color='gray')
    spectrum.plot(full_x, full_y, 'r')
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    xex = (masses[massargs[-1]]-masses[massargs[0]])*0.25
    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_daughterset(ptable, dtable, ds):
    names = []
    times = ds['chrom_dat'][0,:]
    intensities = []
    #TODO: resolve intensities trouble
    for row in range(dtable.rowCount()):
        if dtable.cellWidget(row, 1).checkState() == 2:
            startm = dt.floatize(ptable.cellWidget(row,1).text())
            endm = dt.floatize(ptable.cellWidget(row,2).text())
            massargs = dt.argsubselect(ds['masses'], startm, endm)
            intensity = (np.sum(
                ds['matrix'].T[massargs].T, axis=1)) / ds['chrom_dat'][1]
            cor = dtable.cellWidget(row, 2).currentIndex()-1
            if cor != -1:
                factor = dt.floatize(dtable.cellWidget(row,3).text())
                startm = dt.floatize(ptable.cellWidget(cor,1).text())
                endm = dt.floatize(ptable.cellWidget(cor,2).text())
                massargs = dt.argsubselect(ds['masses'], startm, endm)
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                correction = ((np.sum(
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                    ds['matrix'].T[massargs].T, axis=1))\
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                              / ds['chrom_dat'][1]) * factor
                intensity = intensity - correction
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            intensities.append(intensity)
            names.append(dtable.item(row,1).text())
    return names, times, intensities


def update_drlspectrum(ptable, dtable, ds, drlspectrum):
    #Dont do when the dataset is not populated
    if (type(ds['masses'])) == type(None):
        return

    names, times, intensities = get_daughterset(ptable, dtable, ds)
    for i in range(len(drlspectrum.lines)):
        drlspectrum.lines[0].remove()
    for i in intensities:
        drlspectrum.plot(times, i)
    if len(names) != 0:
        drlspectrum.set_ylim(top=np.amax(intensities)*1.1,
                bottom=np.amax(intensities)*-0.01)
    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):
            if type(ptable.cellWidget(row, i)) is not type(None):
                frg = ptable.cellWidget(row, i).text()
            else:
                frg = ""
            text.append(frg)
        line = "{} ({}-{})".format(*text)
        ion_list.append(line)
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    return ion_list


def update_drl(start_mz, end_mz, spectrum, dataset, pname, dname,
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        ptable, dtable, drlspectrum):
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    """cares that masses are in order and valid, then refresh tables"""
    for line in start_mz, end_mz:
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        status = QtGui.QDoubleValidator().validate(line.text(), 0)[0]
        if status != QtGui.QValidator.Acceptable:
            line.setText("0")
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    start = dt.floatize(start_mz.text())
    end = dt.floatize(end_mz.text())
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    if start > end:
        start, end = end, start
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    if float(0) not in (start, end) and pname.text() is "":
        pname.setText(str(int((start+end)/2)))
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    ptnames = getTableItemList(ptable)
    for row in range(dtable.rowCount()):
        dtable.item(row,1).setText(ptnames[row])
        index = dtable.cellWidget(row,2).currentIndex()
        dtable.cellWidget(row,2).clear()
        dtable.cellWidget(row,2).addItem("")
        dtable.cellWidget(row,2).addItems(getTableItemList(ptable))
        dtable.cellWidget(row,2).setCurrentIndex(index)
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    update_profile(start, end, spectrum, dataset)
    update_drlspectrum(ptable, dtable, dataset, drlspectrum)
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def remove_rows(ptable, dtable):
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    # TODO: maybe nicer selection in future, but this works for now
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    rows = reversed(list(set(
        map(lambda index: index.row(), ptable.selectedIndexes()))))
    for row in rows:
        dtable.removeRow(row)
        ptable.removeRow(row)
        for i in range(dtable.rowCount()):
            index = dtable.cellWidget(i,2).currentIndex()
            dtable.cellWidget(i,2).clear()
            dtable.cellWidget(i,2).addItem("")
            dtable.cellWidget(i,2).addItems(getTableItemList(ptable))
            if index == row+1:
                dtable.cellWidget(i,2).setCurrentIndex(0)
            elif index > row+1:
                dtable.cellWidget(i,2).setCurrentIndex(index-1)


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def setDoubleCell(table, row, column):
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    """populate table cell with float-validated posititve text"""
    table.setCellWidget(row,column,QtWidgets.QLineEdit())
    validator = QtGui.QDoubleValidator()
    validator.setBottom(0)
    table.cellWidget(row,column).setValidator(validator)
    table.cellWidget(row,column).setFrame(False)
    table.cellWidget(row,column).setText("0")
    table.horizontalHeader().setSectionResizeMode(
            column, QtWidgets.QHeaderView.ResizeToContents)
    return table.cellWidget(row,column)


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def add_line(parent_widget, ds, parenttable,
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        daughtertable, drlspectrum):
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    """add parent ion to the table"""
    ion_graph = Figure(figsize=(3, 1.5), dpi=100, facecolor="None")
    ionspect = ion_graph.add_subplot(111, facecolor=(1, 1, 1, 0.8),
            position=(-0.01,-0.01,1.02,1.02))
    graph_canvas = FigureCanvas(ion_graph)
    graph_canvas.setStyleSheet("background-color:transparent;")
    graph_canvas.setAutoFillBackground(False)

    newrow = parenttable.rowCount()
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    parenttable.setRowCount(newrow + 1)
    pname = QtWidgets.QLineEdit()
    pname.setFrame(False)
    parenttable.setCellWidget(newrow, 0, pname)
    start_mz = setDoubleCell(parenttable, newrow, 1)
    end_mz = setDoubleCell(parenttable, newrow, 2)
    parenttable.setCellWidget(newrow, 3, graph_canvas)
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    if newrow is not 0:
        for i in range(3):
            parenttable.cellWidget(newrow, i).setText(
                str(dt.floatize(
                    parenttable.cellWidget(newrow-1, i).text())+1))
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    daughtertable.setRowCount(newrow + 1)
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    #TODO: decide which box will be used in the final version
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    checkbox = QtWidgets.QCheckBox()
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    daughtertable.setItem(newrow,0, QtWidgets.QTableWidgetItem())
    daughtertable.item(newrow,0).setFlags(daughtertable.item(newrow,0).flags()
            & ~QtCore.Qt.ItemIsSelectable)
    daughtertable.setCellWidget(newrow, 0, QtWidgets.QCheckBox())
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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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    daughtertable.setItem(newrow, 1, dname)
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    daughtertable.setCellWidget(newrow, 1, checkbox)
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    corto = QtWidgets.QComboBox()
    corto.setFrame(False)
    corto.addItem("")
    corto.addItems(getTableItemList(parenttable))
    daughtertable.setCellWidget(newrow, 2, corto)
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    corfact = setDoubleCell(daughtertable, newrow, 3)
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    update_drl(start_mz, end_mz, ionspect, ds, pname, dname, 
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            parenttable, daughtertable, drlspectrum)
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    pname.editingFinished.connect(lambda: update_drl(
        start_mz, end_mz, ionspect, ds, pname, dname, parenttable,
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        daughtertable, drlspectrum))
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    start_mz.editingFinished.connect(lambda: update_drl(
        start_mz, end_mz, ionspect, ds, pname, dname, parenttable,
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        daughtertable, drlspectrum))
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    end_mz.editingFinished.connect(lambda: update_drl(
        start_mz, end_mz, ionspect, ds, pname, dname, parenttable,
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        daughtertable, drlspectrum))
    checkbox.stateChanged.connect(lambda: update_drlspectrum(
        parenttable, daughtertable, ds, drlspectrum))
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def iontable(labels, exp_col):
    """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)
    table.setMinimumSize(600,0)

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    return table
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def load_drltables(parent, ptable, dtable, dataset, drlspectrum):
    filename = QtWidgets.QFileDialog.getOpenFileName(
            caption="Load DRL config tables",
            filter="comma-separated values (*.csv)")[0]
    if filename is not '':
        names = []
        start_masses = []
        end_masses = []
        states = []
        corrected_to = []
        corr_factors = []

        with open(filename, 'r') as cfile:
            rawdata = cfile.read().splitlines()
        for i in range(1,len(rawdata)):
            rawline=rawdata[i].split(",")
            if len(rawline) != 6 or int(rawline[3]) not in range(3) \
                    or int(rawline[4]) not in range(len(rawdata)):
                QtWidgets.QMessageBox.warning(
                    parent, "Load DRL config tables",
                    "Config file corrupted on line {},"
                    " cancelling request".format(i+1))
                return
            for j, k in enumerate((names, start_masses, end_masses,
                               states, corrected_to, corr_factors)):
                k.append(rawline[j])
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        for row in reversed(range(ptable.rowCount())):
            dtable.removeRow(row)
            ptable.removeRow(row)
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        #first populate only parent table
        for i in range(len(names)):
            add_line(parent, dataset, ptable, dtable, drlspectrum)
            print(names[i])
            ptable.cellWidget(i, 0).setText(names[i])
            ptable.cellWidget(i, 1).setText(start_masses[i])
            ptable.cellWidget(i, 2).setText(end_masses[i])
        #and after that daughter table
        for i in range(len(names)):
            dtable.cellWidget(i, 2).setCurrentIndex(
                int(corrected_to[i]))
            dtable.cellWidget(i, 3).setText(corr_factors[i])
            dtable.cellWidget(i, 1).setCheckState(int(states[i]))
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def save_drlconfig(ptable, dtable, parent):
    """safe DRL table layout so it can be summoned when needed"""
    exp_f_name = ft.get_save_filename(
        "Save DRL table layout", "comma-separated values (*.csv)",
        "csv", parent)
    if exp_f_name is not '':
        expf = open(exp_f_name, 'w')
        expf.write("#ion_name, start m/z, end m/z, visible,"
                   "corrected_to, factor\n")
        for row in range(ptable.rowCount()):
            vals = []
            for i in range(3):
                vals.append(ptable.cellWidget(row,i).text())
            vals.append(dtable.cellWidget(row,1).checkState())
            vals.append(dtable.cellWidget(row,2).currentIndex())
            vals.append(dtable.cellWidget(row,3).text())
            #vals = ",".join(map(str, vals))
            expf.write("{}\n".format((",".join(map(str, vals)))))
        expf.close()

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def export_drlspectrum(parent, fn, ptable, dtable, ds):
    if fn[0] is None:
        QtWidgets.QMessageBox.warning(
            main_window, "Export DRL dataset",
            "Nothing to export, cancelling request")
        return
    names, times, intensities = get_daughterset(ptable, dtable, ds)
    exp_f_name = ft.get_save_filename(
        "Export DRL data", "comma-separated values (*.csv)", "csv", parent)
    if exp_f_name is not '':
        expf = open(exp_f_name, 'w')
        expf.write("times, {}\n".format((",".join(names))))
        for i in range(len(times)):
            dataset = []
            dataset.append(times[i])
            for intensity in intensities:
                dataset.append(intensity[i])
            expf.write("{}\n".format((",".join(map(str, dataset)))))
        expf.close()

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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(window, event, cache,pt,dt,canvas):
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        cache[0], cache[1], cache[2] = pt, dt, canvas
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        QtWidgets.QMainWindow.closeEvent(window, event)
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    main_window = QtWidgets.QMainWindow(
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        parent, windowTitle='Delayed reactant labelling')
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    dial_widget = QtWidgets.QWidget(main_window)
    main_window.setCentralWidget(dial_widget)

    main_window.closeEvent = lambda event: saveonclose(
        main_window, event, cache, pt, dt, 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="",
                xlabel="time(min)", ylabel="relative intensity")
    gt.pan_factory(chromplot)
    gt.zoom_factory(chromplot, 1.15)
    gt.pop_plot(chromplot, graphlabels)

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    drl_load = QtWidgets.QPushButton("&Load")
    drl_save = QtWidgets.QPushButton("&Save")
    drl_export = QtWidgets.QPushButton("&Export")
    close = QtWidgets.QPushButton("&Close")
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    close.clicked.connect(dial_widget.close)

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    btn_add = QtWidgets.QPushButton("&Add")
    btn_rem = QtWidgets.QPushButton("Remove")

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    # pt = parenttable
    # dt = daughtertable
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    if cache == [None, None, None]:
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        dt = iontable(["","Name", "corrected to", "factor"], 2)
        dt.horizontalHeader().setSectionResizeMode(
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            0, QtWidgets.QHeaderView.ResizeToContents)
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        dt.horizontalHeader().setSectionResizeMode(
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            3, QtWidgets.QHeaderView.Fixed)

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        pt = iontable(["Name", "start (m/z)", "end (m/z)", "profile"], 2)
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        add_line(dial_widget, ds, pt, dt, chromplot)
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    else:
        pt = cache[0]
        dt = cache[1]
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        graph_canvas = cache[2]
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    btn_add.clicked.connect(lambda: add_line(
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        dial_widget, ds, pt, dt, chromplot))
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    btn_rem.clicked.connect(lambda: remove_rows(pt,dt))
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    drl_load.clicked.connect(lambda: load_drltables(
        dial_widget, pt, dt, ds, chromplot))
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    drl_save.clicked.connect(lambda: save_drlconfig(
        pt, dt, dial_widget))
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    drl_export.clicked.connect(lambda: export_drlspectrum(
        dial_widget, filename, pt, dt, ds))
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    main_layout = QtWidgets.QVBoxLayout(dial_widget)
    sub_layout = QtWidgets.QHBoxLayout()
    tablelayout = QtWidgets.QVBoxLayout()
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    pt_butlayout = QtWidgets.QHBoxLayout()
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    main_butlayout = QtWidgets.QHBoxLayout()
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    pt_butlayout.addWidget(btn_add)
    pt_butlayout.addWidget(btn_rem)
    pt_butlayout.addStretch(0)

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    main_layout.addLayout(sub_layout)
    main_layout.addWidget(HBar())
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    main_layout.addLayout(main_butlayout)
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    main_butlayout.addWidget(drl_load)
    main_butlayout.addWidget(drl_save)
    main_butlayout.addStretch(1)
    main_butlayout.addWidget(drl_export)
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    main_butlayout.addWidget(close)
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    sub_layout.addWidget(graph_canvas, stretch=1)
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    sub_layout.addLayout(tablelayout)
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    tablelayout.addWidget(QtWidgets.QLabel("Raw ions table:"))
    tablelayout.addWidget(pt)
    tablelayout.addLayout(pt_butlayout)
    tablelayout.addWidget(QtWidgets.QLabel("Corrected ions table:"))
    tablelayout.addWidget(dt)
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    main_window.show()