Reactivitytools now with export

* minor fix of reactivitytools
* added export function to reactivitytools

prasopes/__init__.py

@@ -13,7 +13,7 @@ from . import zcetools_help
 from . import reactivitytools
 
 
-__version__ = "0.0.25"
+__version__ = "0.0.26"
 
 
 __all__ = ['config', 'datatools', 'docks', 'drltools', 'drltoos_gui', 'filetools',

prasopes/datatools.py

@@ -15,15 +15,12 @@ def argsubselect(array, minimum, maximum):
     return args
 
 
-def specttostr(augCanvas, delim=" "):
-    lines = augCanvas.spectplot.get_lines()
+def specttostr(augCanvas, delim=" ", names=["mass","ion_count"], units=["m/z",""], description = ""):
+    lines = augCanvas.get_lines()
     setnum = len(lines)
-    names = delim.join(["mass ion_count" for i in range(setnum)])
-    units = (delim+delim).join(["m/z" for i in range(setnum)])
-    description = ("{}_{:.4}-{:.4}_minutes_of_the_aquisition\n".format(
-                   os.path.basename(augCanvas.filename),
-                   augCanvas.chrom['t_start'], augCanvas.chrom['t_end']))
-    header = "\n".join([names, units, description])
+    formnames = delim.join([delim.join(names) for i in range(setnum)])
+    formunits = (delim).join([delim.join(units) for i in range(setnum)])
+    header = "\n".join([formnames, formunits, description])+"\n"
 
     strdata = []
     for i in range(np.max([len(line.get_xdata()) for line in lines])):
@@ -37,7 +34,10 @@ def specttostr(augCanvas, delim=" "):
 
 
 def clip_spectstr(augCanvas):
-    string = specttostr(augCanvas, delim="\t")
+    description = ("{}_{:.4}-{:.4}_minutes_of_the_aquisition".format(
+                   os.path.basename(augCanvas.filename),
+                   augCanvas.chrom['t_start'], augCanvas.chrom['t_end']))
+    string = specttostr(augCanvas.spectplot, delim="\t", description=description)
     QtWidgets.QApplication.clipboard().clear()
     [QtWidgets.QApplication.clipboard().setText(string, i) for i in range(2)]
 

prasopes/filetools.py

@@ -37,6 +37,9 @@ def export_dial(augCanvas, main_window):
     exp_f_name = get_save_filename(
         "Export spectrum", "dat table (*.dat)", "dat", main_window)
     if exp_f_name != '':
+        description = ("{}_{:.4}-{:.4}_minutes_of_the_aquisition".format(
+                   os.path.basename(augCanvas.filename),
+                   augCanvas.chrom['t_start'], augCanvas.chrom['t_end']))
         expf = open(exp_f_name, 'w')
-        expf.write(dt.specttostr(augCanvas))
+        expf.write(dt.specttostr(augCanvas.spectplot, description=description))
         expf.close

prasopes/reactivitytools.py

@@ -26,6 +26,23 @@ def key_pressed(event, augCanvas, drls, grph, labels, parselect):
         if event.modifiers().__int__() == QtCore.Qt.ControlModifier:
             clip_spect_img(augCanvas, drls, grph, labels, parselect)
 
+def export_dial(augCanvas, drls, grph, labels, parselect):
+    """exports the reactivity into the .dat file format"""
+    if not augCanvas.filename:
+        QtWidgets.QMessageBox.warning(
+            None, "Export spectrum",
+            "Nothing to export, cancelling request")
+        return
+    exp_f_name = ft.get_save_filename(
+        "Export spectrum", "dat table (*.dat)", "dat", None)
+    if exp_f_name != '':
+        names = ["pressure", "rel._intensity"]
+        units = ["mTorr", ""]
+        description=os.path.basename(augCanvas.filename)
+        expf = open(exp_f_name, 'w')
+        expf.write(dt.specttostr(grph, " ", names, units, description))
+        expf.close
+
 
 def update_parselect(augCanvas, parselect):
     index = parselect.currentIndex()
@@ -127,8 +144,7 @@ def main_window(parent, augCanvas, update_signal, drls):
         QtWidgets.QDialog.closeEvent(widget, event)
 
     def update_fnc():
-        pop_dial(augCanvas, drls, dialspect, reactlabels, parselect,
-                 coef1, coef2)
+        pop_dial(augCanvas, drls, dialspect, reactlabels, parselect)
 
     dial_widget = QtWidgets.QDialog(
             parent, windowTitle='TSQ reactivity interpreter')
@@ -197,6 +213,16 @@ def main_window(parent, augCanvas, update_signal, drls):
     pushbtn.clicked.connect(lambda: pop_dial(
         augCanvas, drls, dialspect, reactlabels, parselect))
 
+    expbtn = QtWidgets.QPushButton("Export")
+    expbtn.clicked.connect(lambda: export_dial(
+        augCanvas, drls, dialspect, reactlabels, parselect))
+
+    buttlayout = QtWidgets.QHBoxLayout()
+    buttlayout.addWidget(pushbtn)
+    buttlayout.addStretch()
+    buttlayout.addWidget(expbtn)
+    layouts.append(buttlayout)
+
     param_layout = QtWidgets.QHBoxLayout()
     [param_layout.addWidget(i) for i in [parlabel, parselect]]
     param_layout.addStretch()
@@ -209,7 +235,6 @@ def main_window(parent, augCanvas, update_signal, drls):
     dial_layout.addLayout(param_layout)
     dial_layout.addWidget(formula)
     [dial_layout.addLayout(i) for i in layouts]
-    dial_layout.addWidget(pushbtn)
     dial_widget.setFocus()
     dial_widget.show()
     pop_dial(augCanvas, drls, dialspect, reactlabels, parselect)