empty lines/cells handling improved

* check for empty-line in pop_plot
* reactivity export improved (now with labels)
* empty cells are now exported properly

prasopes/__init__.py

@@ -13,7 +13,7 @@ from . import zcetools_help
 from . import reactivitytools
 
 
-__version__ = "0.0.30"
+__version__ = "0.0.31"
 
 
 __all__ = ['config', 'datatools', 'docks', 'drltools', 'drltoos_gui', 'filetools',

prasopes/__main__.py

@@ -440,8 +440,8 @@ def main():
         load_file(main_window, augCanvas, update, config, loadthread,
                   filename=sys.argv[1])
     else:
-        gt.pop_plot(0, 0, augCanvas.spectplot, augCanvas.ms)
-        gt.pop_plot(0, 0, augCanvas.chromplot, augCanvas.chrom)
+        gt.pop_plot([], [], augCanvas.spectplot, augCanvas.ms)
+        gt.pop_plot([], [], augCanvas.chromplot, augCanvas.chrom)
 
     main_window.show()
     sys.exit(app.exec_())

prasopes/datatools.py

@@ -26,7 +26,8 @@ def specttostr(augCanvas, delim=" ", names=["mass","ion_count"], units=["m/z",""
     for i in range(np.max([len(line.get_xdata()) for line in lines])):
         pairs = [("{}"+delim+"{}").format(
                  line.get_xdata()[i], line.get_ydata()[i]) if
-                 i < len(line.get_xdata()) else delim for line in lines]
+                 i < len(line.get_xdata()) else "--"+delim+"--"
+                 for line in lines]
         strline = delim.join(pairs)+"\n"
         strdata.append(strline)
     strdata = "".join(strdata)

prasopes/drltools_gui.py

@@ -66,7 +66,7 @@ def update_drlspectrum(ds, drls, drlspectrum):
 
     names, times, intensities = drl.get_daughterset(ds, drls)
     drlspectrum.clear()
-    gt.pop_plot(0, 0, drlspectrum, drls['graphlabels'])
+    gt.pop_plot([], [], drlspectrum, drls['graphlabels'])
     drlspectrum.axvline(0, 0, 0.9, color="#FF000088", linestyle=":")
 
     if drls['cutoff'].value() != 0:
@@ -415,7 +415,7 @@ def print_graph(ds, drls):
     printfig = Figure(figsize=(5, 2), dpi=100)
     printplot = printfig.add_subplot(111)
     printcanvas = FigureCanvas(printfig)
-    gt.pop_plot(0, 0, printplot, drls['graphlabels'])
+    gt.pop_plot([], [], printplot, drls['graphlabels'])
     update_drlspectrum(ds, drls, printplot)
     widget = QtWidgets.QDialog(None, windowTitle='Print preview')
     layout = QtWidgets.QVBoxLayout(widget)
@@ -571,7 +571,7 @@ def main_window(parent, augCanvas, update_signal):
         graph_canvas.setAutoFillBackground(False)
         gt.pan_factory(chromplot)
         gt.zoom_factory(chromplot, 1.15)
-        gt.pop_plot(0, 0, chromplot, drls['graphlabels'])
+        gt.pop_plot([], [], chromplot, drls['graphlabels'])
 
         dcolums = ["Name"]
         for i in range(drls['cors'].value()):

prasopes/graphtools.py

@@ -403,8 +403,9 @@ def ann_spec(ms_spec, msdata, ann_limit=0.01):
 
 def pop_plot(xdata, ydata, plot, plot_data, colornum=0, legend=None, annotate=True):
     """Define and populate plot"""
-    plot.plot(xdata, ydata, linewidth=1, color=(
-        colors[colornum % len(colors)]/255), label=legend)
+    if len(xdata):
+        plot.plot(xdata, ydata, linewidth=1, color=(
+            colors[colornum % len(colors)]/255), label=legend)
     plot.set_title(plot_data['name'], loc="right")
     plot.set_xlabel(plot_data['xlabel'])
     plot.set_ylabel(plot_data['ylabel'])

prasopes/reactivitytools.py

@@ -80,7 +80,8 @@ def export_dial(augCanvas, drls, grph, labels, parselect):
     if exp_f_name != '':
         names = ["pressure", "rel._intensity"]
         units = ["mTorr", ""]
-        description = os.path.basename(augCanvas.filename)
+        description = os.path.basename(augCanvas.filename) + " " +\
+                " -- ".join([line._label for line in grph.get_lines()])
         expf = open(exp_f_name, 'w')
         expf.write(dt.specttostr(grph, " ", names, units, description))
         expf.close