zcetools.py 5.39 KB
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import numpy as np
import prasopes.graphtools as gt
import os.path
from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
from matplotlib.figure import Figure
from PyQt5 import QtCore
from PyQt5 import QtWidgets


def pop_dial(zcespec, gradspect, data_set, widget, coff_d, grad_d,
             textfield, fn, parent):
    if fn[0] is None:
        QtWidgets.QMessageBox.warning(
            parent, "ZCE calculation",
            "No spectrum opened, cancelling request")
        return
    zcespec.clear()
    gradspect.clear()

    coff_d['x'] = data_set['masses'] - 196
    coff_d['y'] = np.mean(data_set['matrix'], axis=0)
    grad_d['x'] = coff_d['x']
    grad_d['y'] = -np.gradient(coff_d['y'])
    gt.pop_plot(zcespec, coff_d)
    gt.pop_plot(gradspect, grad_d)
    grad_d['line'][0].set_color("red")
    gradspect.set_ylim(bottom=gradspect.get_ylim()[1] * -0.1)
    zcespec.set_title("COFF", loc="center")

    maxarg = np.argmax(grad_d['y'])
    grad_d['gmax'] = coff_d['x'][maxarg]
    climb = np.argsort(grad_d['y'][:maxarg])
    fall = np.argsort(grad_d['y'][maxarg:]) + maxarg
    halfmax = np.max(grad_d['y']) / 2
    grad_d['fwhm_y'] = [halfmax, halfmax]
    grad_d['fwhm_x'] = [
        np.interp(halfmax, grad_d['y'][climb], grad_d['x'][climb]),
        np.interp(halfmax, grad_d['y'][fall], grad_d['x'][fall])]
    grad_d['fwhm'] = grad_d['fwhm_x'][1] - grad_d['fwhm_x'][0]

    gradspect.plot(grad_d['fwhm_x'], grad_d['fwhm_y'], "#880088")

    textfield.setText(
        "ZCE = {:.2f}\nFWHM = {:.2f}\nCenter(HM) = {:.2f}".format(
            grad_d['gmax'], grad_d['fwhm'],
            np.mean(grad_d['fwhm_x'])))
    gradspect.annotate(' FWHM = {:.2f}'.format(grad_d['fwhm']),
                       xy=(grad_d['fwhm_x'][1], grad_d['fwhm_y'][1]))
    gradspect.annotate('{:.2f}'.format(grad_d['gmax']),
                       xy=(grad_d['x'][maxarg], grad_d['y'][maxarg]))

    zcespec.figure.canvas.draw()
    widget.show()


def exp_zce(zce_spec, zcegrad_spec, fn, parent):
    """export the ZCE graph into the .dat file format"""
    if fn[0] is None:
        QtWidgets.QMessageBox.warning(
            parent, "Export ZCE spectrum",
            "Nothing to export, cancelling request")
        return
    exp_f_name = QtWidgets.QFileDialog.getSaveFileName(
            caption="Export ZCE spectrum",
            filter="dat table format (*.dat)")[0]
    if exp_f_name is not '':
        # fix for Qt5 "Feature"
        if exp_f_name[-4:] != '.dat':
            exp_f_name = exp_f_name + ".dat"
            if os.path.isfile(exp_f_name):
                quest = QtWidgets.QMessageBox.warning(
                    parent, "Export spectrum",
                    "{} already exists.\n Do you want to replace it?"
                    .format(os.path.basename(exp_f_name)),
                    QtWidgets.QMessageBox.Yes, QtWidgets.QMessageBox.No)
                if(hex(quest)) == "0x10000":
                    return
        expf = open(exp_f_name, 'w')
        expf.write("mass ion_count ion_count_gradient fwhm_x fwhm_y\n"
                   "m/z\n"
                   "{} zce={} fwhm={} hmcenter={}\n".format(
                       os.path.basename(fn[0]), zcegrad_spec['gmax'],
                       zcegrad_spec['fwhm'],
                       np.mean(zcegrad_spec['fwhm_x'])))
        for i in range(len(zce_spec['x'])):
            fwhm = ["", ""]
            if i <= 1:
                fwhm = [zcegrad_spec['fwhm_x'][i],
                        zcegrad_spec['fwhm_y'][i]]
            expf.write("{} {} {} {} {}\n".format(
                zce_spec['x'][i], zce_spec['y'][i], zcegrad_spec['y'][i],
                fwhm[0], fwhm[1]))
        expf.close()


def dialog(parent, ds, filename):
    coff = dict(x=[0], y=[0], line=None, name="",
                xlabel="Voltage (V)", ylabel="ion count")
    coffgrad = dict(x=[0], y=[0], c_ymin=-0.1, line=None, name="",
                    xlabel="", ylabel="ion count gradient", gmax=None,
                    fwhm_x=None, fwhm_y=None, fwhm=None)

    dial_widget = QtWidgets.QDialog(parent)
    dial_widget.setWindowTitle('TSQ zero collision energy calculator')

    dial_graph = Figure(figsize=(5, 2), dpi=100)
    dial_graph.patch.set_facecolor("None")
    coffspect = dial_graph.add_subplot(111, facecolor=(1, 1, 1, 0.8))
    coffspect_grad = coffspect.twinx()
    graph_canvas = FigureCanvas(dial_graph)
    graph_canvas.setStyleSheet("background-color:transparent;")
    graph_canvas.setAutoFillBackground(False)
    graph_canvas.setFocusPolicy(QtCore.Qt.ClickFocus)

    gt.zoom_factory(coffspect_grad, 1.15, coffgrad)
    gt.pan_factory(coffspect_grad, coffgrad)

    zce_export = QtWidgets.QPushButton("Export ZCE")
    zce_export.clicked.connect(lambda: exp_zce(
        coff, coffgrad, filename, parent))
    zce_help = QtWidgets.QPushButton("Help")
    close_button = QtWidgets.QPushButton("Close")
    close_button.clicked.connect(dial_widget.close)

    butt_layout = QtWidgets.QHBoxLayout()
    butt_layout.addWidget(zce_help)
    butt_layout.addStretch(1)
    textfield = QtWidgets.QLabel(coffgrad['gmax'])
    butt_layout.addWidget(textfield)
    butt_layout.addStretch(1)
    butt_layout.addWidget(zce_export)
    butt_layout.addWidget(close_button)

    dial_layout = QtWidgets.QVBoxLayout(dial_widget)
    dial_layout.addWidget(graph_canvas)
    dial_layout.addLayout(butt_layout)
    pop_dial(coffspect, coffspect_grad, ds, dial_widget, coff, coffgrad,
             textfield, filename, parent)