Reactivitytools - fix

* still many things broken

prasopes/__main__.py

@@ -210,7 +210,7 @@ def paint_override(self, augCanvas):
     self.plot.set_ylim(augCanvas.spectplot.get_ylim())
     data = [line.get_data() for line in augCanvas.spectplot.lines]
     texts = copy.copy(augCanvas.ms)
-    if augCanvas.ds and augCanvas.ds.headers != []:
+    if augCanvas.ds and augCanvas.ds.headers:
         legend = augCanvas.spectplot.get_legend().get_texts()
         [gt.pop_plot(*line, self.plot, texts, i, legend[i].get_text(),
                      not (cf.settings().value(

prasopes/datasets.py

@@ -22,8 +22,8 @@ class Dataset():
         self.filename = rawfile
         self.chromatograms = []
         self.dataset = []
-        self.headers = []
-        self.params = []
+        self.headers = None
+        self.params = None
         self.mintime = -np.inf
         self.maxtime = np.inf
 

prasopes/graphtools.py

@@ -28,8 +28,7 @@ class AugFigureCanvas(FigureCanvas):
         super().__init__(self.figure)
         self.ds = None
         self.ms = dict(annotation=[], name="Spectrum", xlabel="m/z",
-                       ylabel="ion count", xtics=20, predict=None,
-                       params=[], headers=[], texts=[])
+                       ylabel="ion count", xtics=20, predict=None, texts=[])
         self.chrom = dict(
             x=[0], y=[0], t_start=None, t_end=None, machtype=None,
             name="Chromatogram", xlabel="time(min)", ylabel="total ion count",
@@ -250,7 +249,7 @@ def plot_subtime(augCanvas):
     augCanvas.spectplot.set_xlim(slims[0])
     if not cf.settings().value("view/autozoomy", type=bool):
         augCanvas.spectplot.set_ylim(slims[1])
-    if not augCanvas.ds.headers == []:
+    if augCanvas.ds.headers:
         for ax in (augCanvas.spectplot, augCanvas.chromplot):
             ax.legend(loc=2)
             ax.get_legend().set_in_layout(False)
@@ -451,7 +450,8 @@ def populate(augCanvas):
     chromxy = augCanvas.ds.chromatograms
     msxy = augCanvas.ds.get_spectra()
     for i in range(len(msxy)):
-        if len(augCanvas.ds.headers) == len(augCanvas.ds.chromatograms):
+        if augCanvas.ds.headers and\
+                len(augCanvas.ds.headers) == len(augCanvas.ds.chromatograms):
             legend = legendize(augCanvas.ds.headers[i], augCanvas)
         else:
             legend = None
@@ -459,7 +459,7 @@ def populate(augCanvas):
         pop_plot(chromxy[i][0], chromxy[i][1], augCanvas.chromplot,
                 augCanvas.chrom, i, legend)
     for ax in (augCanvas.spectplot, augCanvas.chromplot):
-        if not augCanvas.ds.headers == []:
+        if augCanvas.ds.headers:
             ax.legend(loc=2)
             ax.get_legend().set_in_layout(False)
             ax.get_legend().set_visible(
@@ -471,7 +471,7 @@ def populate(augCanvas):
 
 
 def update_paramstable(augCanvas):
-    if augCanvas.ds.params == []:
+    if not augCanvas.ds.params:
         augCanvas.paramstable.setRowCount(0)
         return
     elif len(augCanvas.ds.params[0]) == augCanvas.paramstable.rowCount():

prasopes/reactivitytools.py

@@ -86,7 +86,7 @@ def key_pressed(event, augCanvas, drls, grph, labels, parselect):
 
 def export_dial(augCanvas, drls, grph, labels, parselect):
     """exports the reactivity into the .dat file format"""
-    if not augCanvas.ds:
+    if not augCanvas.ds or not augCanvas.ds.params:
         QtWidgets.QMessageBox.warning(
             None, "Export spectrum",
             "Nothing to export, cancelling request")
@@ -105,13 +105,13 @@ def export_dial(augCanvas, drls, grph, labels, parselect):
 
 def update_parselect(augCanvas, parselect):
     # Do not do anything when data set is not populated
-    if not augCanvas.ds:
+    if not augCanvas.ds or not augCanvas.ds.params:
         return
     index = parselect.currentIndex()
     if index == -1:
         index = settings.value("reactivity/index", type=int)
     parlist = [": ".join([str(i), j]) for i, j in
-               enumerate(augCanvas.ms['params'][0])]
+               enumerate(augCanvas.ds.params[0])]
     parselect.clear()
     parselect.addItems(parlist)
     if index <= len(parlist):
@@ -126,7 +126,7 @@ def tab_changed(fnc, index):
 def pop_dial(augCanvas, drls, graph, labels, parselect):
     logger.debug("populating reactivity dialog")
     # Do not do anything when data set is not populated
-    if not augCanvas.ds:
+    if not augCanvas.ds or not augCanvas.ds.params or not augCanvas.ds.headers:
         return
 
     def getconfval(name, type, parselect=parselect):