Parameters change support - pt4

* zce fixed
* reformulated time subselection routine - improved readability

prasopes/graphtools.py

@@ -108,39 +108,33 @@ def plot_subtime(mpl_spectrum, mpl_chromatogram, ds, ms_data, chrom_data):
     mpl_chromatogram.clear()
 
     for i,subset in enumerate(ds):
+        selection = chrom_data['timesarg'][i]
         if cf.settings().value("view/oddeven", type=bool):
             for j in range(2):
                 chromx = subset['chrom_dat'][0, :][j::2]
                 chromy = subset['chrom_dat'][1, :][j::2]
                 pop_plot(chromx, chromy, mpl_chromatogram, chrom_data,
                          colornum=i*2+j)
-                if not np.array_equal(chrom_data['timesarg'][i][j::2], []):
-                    if not chrom_data['timesarg'][i][0] % 2 == 0:
-                        k=1-j
-                    else:
-                        k=j
+                if not np.array_equal(selection[j::2], []):
+                    clr = i*2+j if selection[0] % 2 == 0\
+                            else i*2+(1-j)
                     ms_x = subset['masses']
-                    ms_y = np.mean(subset['matrix'][
-                        chrom_data['timesarg'][i][j::2]],
-                               axis=0)
-                    pop_plot(ms_x, ms_y, mpl_spectrum, ms_data, colornum=i*2+k)
-                    dots_x = subset['chrom_dat'][
-                            0, chrom_data['timesarg'][i][j::2]]
-                    dots_y = subset['chrom_dat'][
-                            1, chrom_data['timesarg'][i][j::2]]
+                    ms_y = np.mean(subset['matrix'][selection[j::2]], axis=0)
+                    pop_plot(ms_x, ms_y, mpl_spectrum, ms_data, colornum=clr)
+                    dots_x = subset['chrom_dat'][0, selection[j::2]]
+                    dots_y = subset['chrom_dat'][1, selection[j::2]]
                     mpl_chromatogram.plot(dots_x, dots_y, '.', color=(
-                        colors[(i*2+k) % len(colors)]/255))
+                        colors[(clr) % len(colors)]/255))
         else:
             chromx = subset['chrom_dat'][0, :]
             chromy = subset['chrom_dat'][1, :]
             pop_plot(chromx, chromy, mpl_chromatogram, chrom_data, colornum=i)
-            if not np.array_equal(chrom_data['timesarg'][i], []):
+            if not np.array_equal(selection, []):
                 ms_x = subset['masses']
-                ms_y = np.mean(subset['matrix'][chrom_data['timesarg'][i]],
-                               axis=0)
+                ms_y = np.mean(subset['matrix'][selection], axis=0)
                 pop_plot(ms_x, ms_y, mpl_spectrum, ms_data, colornum=i)
-                dots_x = subset['chrom_dat'][0, chrom_data['timesarg'][i]]
-                dots_y = subset['chrom_dat'][1, chrom_data['timesarg'][i]]
+                dots_x = subset['chrom_dat'][0, selection]
+                dots_y = subset['chrom_dat'][1, selection]
                 mpl_chromatogram.plot(dots_x, dots_y, '.', color=(
                     colors[i % len(colors)]/255))
 

prasopes/zcetools.py

@@ -25,31 +25,31 @@ def pop_dial(zcespec, gradspect, data_set, coff_d, grad_d,
     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']
-    halfl = int(len(grad_d['x'])/2)
-    grad_d['y'] = -np.gradient(coff_d['y'])\
-            if np.sum(coff_d['y'][:halfl]) > np.sum(coff_d['y'][halfl:])\
-            else np.gradient(coff_d['y'])
+    coff_x = data_set[0]['masses'] - 196
+    coff_y = np.mean(data_set[0]['matrix'], axis=0)
+    grad_x = coff_x
+    halfl = int(len(grad_x)/2)
+    grad_y = -np.gradient(coff_y)\
+            if np.sum(coff_y[:halfl]) > np.sum(coff_y[halfl:])\
+            else np.gradient(coff_y)
     gradspect.axhline(0, color="#FF000088", linestyle=":")
     zcespec.axhline(0, color="#0000FF88", linestyle=":")
-    gt.pop_plot(zcespec, coff_d)
-    gt.pop_plot(gradspect, grad_d)
+    gt.pop_plot(coff_x, coff_y, zcespec, coff_d)
+    gt.pop_plot(grad_x, grad_y, gradspect, grad_d)
     gradspect.lines[-1].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]
-    halfmax = np.max(grad_d['y']) / 2
-    peakargs = np.where(grad_d['y'] > halfmax)[0]
+    maxarg = np.argmax(grad_y)
+    grad_d['gmax'] = coff_x[maxarg]
+    halfmax = np.max(grad_y) / 2
+    peakargs = np.where(grad_y > halfmax)[0]
     start = [peakargs[0]-1, peakargs[0]]
     end = [peakargs[-1]+1, peakargs[-1]]
     grad_d['fwhm_y'] = [halfmax, halfmax]
     grad_d['fwhm_x'] = [
-        np.interp(halfmax, grad_d['y'][start], grad_d['x'][start]),
-        np.interp(halfmax, grad_d['y'][end], grad_d['x'][end])]
+        np.interp(halfmax, grad_y[start], grad_x[start]),
+        np.interp(halfmax, grad_y[end], grad_x[end])]
     grad_d['fwhm'] = grad_d['fwhm_x'][1] - grad_d['fwhm_x'][0]
 
     gradspect.plot(grad_d['fwhm_x'], grad_d['fwhm_y'], "#880088")
@@ -60,7 +60,7 @@ def pop_dial(zcespec, gradspect, data_set, coff_d, grad_d,
     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]))
+                       xy=(grad_x[maxarg], grad_y[maxarg]))
     zcespec.figure.canvas.draw()
 
 
@@ -120,11 +120,10 @@ def print_graph(ds, coff, coffgrad, filename):
 
 
 def dialog(parent, ds, filename, update_signal):
-    coff = dict(x=[0], y=[0], name="",
-                xlabel="Voltage (V)", ylabel="ion count")
-    coffgrad = dict(x=[0], y=[0], c_ymin=-0.1, name="",
-                    xlabel="", ylabel="ion count gradient", gmax=None,
-                    fwhm_x=None, fwhm_y=None, fwhm=None)
+    coff = dict(name="", xlabel="Voltage (V)", ylabel="ion count")
+    coffgrad = dict(c_ymin=-0.1, name="", xlabel="",
+                    ylabel="ion count gradient", gmax=None, fwhm_x=None,
+                    fwhm_y=None, fwhm=None)
 
     def onclose(widget, event, update_fnc):
         logger.debug("ZCE window custom close routine called")