Fixed ZCE

prasopes/zcetools.py

@@ -29,8 +29,8 @@ def pop_dial(zcespec, gradspect, data_set, coff_d, grad_d,
     zcespec.clear()
     gradspect.clear()
 
-    coff_x = data_set[0]['masses'] - 196
-    coff_y = np.mean(data_set[0]['matrix'], axis=0)
+    masses, coff_y = data_set.get_spectra()[0]
+    coff_x = masses - 196
     grad_x = coff_x
     halfl = int(len(grad_x)/2)
     grad_y = -np.gradient(coff_y)\
@@ -68,9 +68,9 @@ def pop_dial(zcespec, gradspect, data_set, coff_d, grad_d,
     zcespec.figure.canvas.draw()
 
 
-def exp_zce(zce_spec, zcegrad_spec, fn, parent):
+def exp_zce(zce_spec, zcegrad_spec, data_set, parent):
     """export the ZCE graph into the .dat file format"""
-    if fn is None:
+    if data_set is None:
         QtWidgets.QMessageBox.warning(
             parent, "Export ZCE spectrum",
             "Nothing to export, cancelling request")
@@ -82,8 +82,8 @@ def exp_zce(zce_spec, zcegrad_spec, fn, parent):
         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), zcegrad_spec['gmax'],
-                       zcegrad_spec['fwhm'],
+                       os.path.basename(data_set.filename),
+                       zcegrad_spec['gmax'], zcegrad_spec['fwhm'],
                        np.mean(zcegrad_spec['fwhm_x'])))
         for i in range(len(zce_spec['x'])):
             fwhm = ["", ""]
@@ -101,13 +101,13 @@ def help_msg(pw):
             pw, "TSQ zce tool help", "{}".format(helpstr))
 
 
-def paint_override(self, ds, coff, coffgrad, filename):
+def paint_override(self, ds, coff, coffgrad):
     overlay = self.plot.twinx()
     textfield = QtWidgets.QLabel()
-    pop_dial(self.plot, overlay, ds, coff, coffgrad, textfield, filename, None)
+    pop_dial(self.plot, overlay, ds, coff, coffgrad, textfield, None)
 
 
-def print_graph(ds, coff, coffgrad, filename):
+def print_graph(ds, coff, coffgrad):
     def printimage(printdevice, img):
         printer.setResolution(600)
         painter = QtGui.QPainter(printdevice)
@@ -119,19 +119,18 @@ def print_graph(ds, coff, coffgrad, filename):
     printer.setPageSize(printer.A5)
     printer.setDuplex(printer.DuplexNone)
     imggen = imgt.ImagePainter("msspec", printer)
-    imggen.popfig = lambda: paint_override(imggen, ds, coff, coffgrad, filename)
+    imggen.popfig = lambda: paint_override(imggen, ds, coff, coffgrad)
     image = imggen.paint()
     printPreview.paintRequested.connect(lambda: printimage(printer, image))
     printPreview.exec()
 
 
-def key_pressed(event, ds, coff, coffgrad, filename):
+def key_pressed(event, ds, coff, coffgrad):
     print("trigged")
     if event.key() == QtCore.Qt.Key_C:
         if event.modifiers().__int__() == QtCore.Qt.ControlModifier:
             painter = imgt.ImagePainter("zcespec")
-            painter.popfig = lambda: paint_override(
-                    painter, ds, coff, coffgrad, filename)
+            painter.popfig = lambda: paint_override(painter, ds, coff, coffgrad)
             painter.clip()
 
 
@@ -168,7 +167,7 @@ def dialog(parent, augCanvas, update_signal):
 
     zce_export = QtWidgets.QPushButton("Export ZCE")
     zce_export.clicked.connect(lambda: exp_zce(
-        coff, coffgrad, augCanvas.ds.filename, parent))
+        coff, coffgrad, augCanvas.ds, parent))
     zce_print = QtWidgets.QPushButton("Print ZCE")
     zce_print.clicked.connect(lambda: print_graph(
         augCanvas.ds, coff, coffgrad))