export ZCE button working.

prasopes.py

@@ -252,7 +252,7 @@ def open_file(chrom_plot, spc, d_set, ms_s, fn, chrom_s):
 
 
 def export(mass_spec, chrom_spec, fn):
-    """exports the chromatogram into the .dat file format"""
+    """exports the spectrum into the .dat file format"""
     if fn[0] is None:
         QtWidgets.QMessageBox.warning(
             main_window, "Export spectrum",
@@ -310,22 +310,65 @@ def pop_zce(zcespec, gradspect, data_set, widget, zce_d, zgrad_d,
     climb = np.argsort(zgrad_d['y'][:maxarg])
     fall = np.argsort(zgrad_d['y'][maxarg:]) + maxarg
     halfmax = np.max(zgrad_d['y']) / 2
-    fwhm_d = dict(y=[halfmax, halfmax], x=[
+    zgrad_d['fwhm_y'] = [halfmax, halfmax]
+    zgrad_d['fwhm_x'] = [
         np.interp(halfmax, zgrad_d['y'][climb], zgrad_d['x'][climb]),
-        np.interp(halfmax, zgrad_d['y'][fall], zgrad_d['x'][fall])])
+        np.interp(halfmax, zgrad_d['y'][fall], zgrad_d['x'][fall])]
+    zgrad_d['fwhm'] = zgrad_d['fwhm_x'][1] - zgrad_d['fwhm_x'][0]
 
-    gradspect.plot(fwhm_d['x'], fwhm_d['y'], "#880088")
+    gradspect.plot(zgrad_d['fwhm_x'], zgrad_d['fwhm_y'], "#880088")
 
-    textfield.setText("ZCE = {:.2f}\nFWHM = {:.2f}\nCenter(HM) = {:.2f}".
-                      format(zgrad_d['gmax'], fwhm_d['x'][1] - fwhm_d['x'][0], np.mean(fwhm_d['x'])))
-    gradspect.annotate(' FWHM = {:.2f}'.format(fwhm_d['x'][1]-fwhm_d['x'][0]), 
-                       xy=(fwhm_d['x'][1], fwhm_d['y'][1]))
+    textfield.setText(
+        "ZCE = {:.2f}\nFWHM = {:.2f}\nCenter(HM) = {:.2f}".format(
+            zgrad_d['gmax'], zgrad_d['fwhm'],
+            np.mean(zgrad_d['fwhm_x'])))
+    gradspect.annotate(' FWHM = {:.2f}'.format(zgrad_d['fwhm']),
+                       xy=(zgrad_d['fwhm_x'][1], zgrad_d['fwhm_y'][1]))
     gradspect.annotate('{:.2f}'.format(zgrad_d['gmax']),
                        xy=(zgrad_d['x'][maxarg], zgrad_d['y'][maxarg]))
 
     zcespec.figure.canvas.draw()
     widget.show()
 
+def exp_zce(zce_spec, zcegrad_spec, fn, widget):
+    """export the ZCE graph into the .dat file format"""
+    if fn[0] is None:
+        QtWidgets.QMessageBox.warning(
+            main_window, "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(
+                    main_window, "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()
+
 
 if __name__ == "__main__":
     # ds for data_set, ms for mass_spec_dataset, chrom for chrom_dataset
@@ -374,7 +417,8 @@ if __name__ == "__main__":
     zce = dict(x=[0], y=[0], line=None, name="",
                xlabel="Voltage (V)", ylabel="ion count")
     zcegrad = dict(x=[0], y=[0], c_ymin=-0.1, line=None, name="",
-                   xlabel="", ylabel="ion count gradient", gmax=None)
+                   xlabel="", ylabel="ion count gradient", gmax=None,
+                   fwhm_x=None,fwhm_y=None, fwhm=None)
     zce_graph = Figure(figsize=(5, 2), dpi=100)
     zce_graph.patch.set_facecolor("None")
     zce_spect = zce_graph.add_subplot(111, facecolor=(1, 1, 1, 0.8))
@@ -388,6 +432,7 @@ if __name__ == "__main__":
     pan_factory(zce_spect_grad, zcegrad)
 
     zce_export = QtWidgets.QPushButton("Export ZCE")
+    zce_export.clicked.connect(lambda: exp_zce(zce,zcegrad,filename, zce_widget))
     zce_help = QtWidgets.QPushButton("Help")
     zce_close = QtWidgets.QPushButton("Close")