fix Gr load and convert issues

addie/addiedriver.py

@@ -45,6 +45,12 @@ def calculate_sqAlt(self, ws_name, initType, outputType):
                 OutputWorkspace=ws_name,
                 From='F(Q)',
                 To='S(Q)')
+            out_x_tmp = simpleapi.mtd[ws_name].readX(0)
+            out_y_tmp = simpleapi.mtd[ws_name].readY(0)
+            if abs(out_x_tmp[0]) < 1.E-5:
+                out_y_copy = out_y_tmp.copy()
+                out_y_copy[0] = out_y_copy[1]
+                simpleapi.mtd[ws_name].setY(0, out_y_copy)
 
         if outputType == 'S(Q)':  # don't do anything
             return ws_name
@@ -491,7 +497,7 @@ def load_sq(self, file_name):
             # The S(Q) file is in fact S(Q)-1 in sq file.  So need to add 1 to
             # the workspace
             out_ws = AnalysisDataService.retrieve(sq_ws_name)
-            out_ws += 1
+            # out_ws += 1
         elif ext == 'SQ':
             try:
                 simpleapi.LoadAscii(

addie/calculate_gr/event_handler.py

@@ -82,6 +82,9 @@ def load_sq(main_window):
         os.path.abspath(sq_file_names[0]))[0]
     check_in_fixed_dir_structure(main_window, 'SofQ')
 
+    sq_type = str(main_window.calculategr_ui.comboBox_inSofQType.currentText())
+    main_window.sofq_type_in_mem = sq_type
+
     # load S(q)
     for sq_file_name in sq_file_names:
         sq_file_name = str(sq_file_name)
@@ -105,20 +108,31 @@ def load_sq(main_window):
         # plot S(Q) - TODO why is it getting the name again?
         ws_name = main_window._myController.get_current_sq_name()
 
-        plot_sq(main_window, ws_name, color=color, clear_prev=False)
+        plot_sq(
+            main_window,
+            ws_name,
+            color=color,
+            clear_prev=False,
+            is_load=True
+        )
 
         # calculate and calculate G(R)
         generate_gr_step1(main_window)
 
     check_widgets_status(main_window)
 
 
-def plot_sq(main_window, ws_name, color, clear_prev):
+def plot_sq(main_window,
+            ws_name,
+            color,
+            clear_prev,
+            is_load=False):
     """
     Plot S(Q)
     :param ws_name:
     :param sq_color: S(Q) color (if None, find it from PDF color manager)
     :param clear_prev:
+    :param is_load: initially loaded data to plot or not
     :return:
     """
     # clear previous lines
@@ -133,10 +147,25 @@ def plot_sq(main_window, ws_name, color, clear_prev):
         color = main_window._pdfColorManager.add_sofq(ws_name)
 
     # convert to the function to plot
-    sq_type = str(main_window.calculategr_ui.comboBox_SofQType.currentText())
-    plottable_name = main_window._myController.calculate_sqAlt(
-        ws_name, main_window.sofq_type_in_mem, sq_type)
-    main_window.sofq_type_in_mem = sq_type
+    if is_load:
+        sq_type_in = str(
+            main_window.calculategr_ui.comboBox_SofQType.currentText()
+        )
+        sq_type = str(
+            main_window.calculategr_ui.comboBox_inSofQType.currentText()
+        )
+        plottable_name = main_window._myController.calculate_sqAlt(
+            ws_name, sq_type_in, sq_type
+        )
+        main_window.sofq_type_in_mem = sq_type
+    else:
+        sq_type = str(
+            main_window.calculategr_ui.comboBox_inSofQType.currentText()
+        )
+        plottable_name = main_window._myController.calculate_sqAlt(
+            ws_name, main_window.sofq_type_in_mem, sq_type
+        )
+        main_window.sofq_type_in_mem = sq_type
 
     main_window.calculategr_ui.graphicsView_sq.plot_sq(
         plottable_name,
@@ -616,8 +645,15 @@ def do_save_sq(main_window):
             # skip if the user cancel the operation on this S(Q)
             continue
 
+        sq_type = str(
+            main_window.calculategr_ui.comboBox_inSofQType.currentText()
+        )
+        plottable_name = main_window._myController.calculate_sqAlt(
+            sq_name, "S(Q)", sq_type,
+        )
+
         # save file
-        main_window._myController.save_ascii(sq_name, filename, filetype)
+        main_window._myController.save_ascii(plottable_name, filename, filetype)
 
 
 def do_edit_sq(main_window):

addie/calculate_gr/gofrtree.py

@@ -359,8 +359,16 @@ def do_plot(self):
                     None, None, None, None, None,
                     auto=True)
 
+        self._mainWindow.calculategr_ui.comboBox_inSofQType.setCurrentIndex(0)
+        self._mainWindow.sofq_type_in_mem = "S(Q)"
         for sq_name in sq_list:
-            event_handler.plot_sq(self._mainWindow, sq_name, None, False)
+            event_handler.plot_sq(
+                self._mainWindow,
+                sq_name,
+                None,
+                False
+            )
+
 
     def do_remove_from_plot(self):
         """

addie/initialization/events/calculategr_tab.py

@@ -1,6 +1,6 @@
 def run(main_window=None):
     main_window.calculategr_ui.pushButton_loadSQ.clicked.connect(main_window.do_load_sq)
-    main_window.calculategr_ui.comboBox_SofQType.currentIndexChanged.connect(main_window.evt_change_sq_type)
+    main_window.calculategr_ui.comboBox_inSofQType.currentIndexChanged.connect(main_window.evt_change_sq_type)
     main_window.calculategr_ui.pushButton_rescaleSq.clicked.connect(main_window.do_rescale_sofq)
     main_window.calculategr_ui.pushButton_rescaleGr.clicked.connect(main_window.do_rescale_gofr)
     main_window.calculategr_ui.pushButton_clearSofQ.clicked.connect(main_window.do_clear_sq)

addie/initialization/widgets/calculategr_tab.py

@@ -47,10 +47,15 @@ def run(main_window=None):
                                                                  as_current_index=False)
 
     main_window.calculategr_ui.comboBox_SofQType.clear()
-    main_window.calculategr_ui.comboBox_SofQType.addItem('S(Q)')
     main_window.calculategr_ui.comboBox_SofQType.addItem('S(Q)-1')
+    main_window.calculategr_ui.comboBox_SofQType.addItem('S(Q)')
     main_window.calculategr_ui.comboBox_SofQType.addItem('Q[S(Q)-1]')
     main_window.calculategr_ui.comboBox_SofQType.setCurrentIndex(0)
+    main_window.calculategr_ui.comboBox_inSofQType.clear()
+    main_window.calculategr_ui.comboBox_inSofQType.addItem('S(Q)')
+    main_window.calculategr_ui.comboBox_inSofQType.addItem('S(Q)-1')
+    main_window.calculategr_ui.comboBox_inSofQType.addItem('Q[S(Q)-1]')
+    main_window.calculategr_ui.comboBox_inSofQType.setCurrentIndex(0)
 
     main_window.calculategr_ui.comboBox_pdfType.addItems(['G(r)', 'g(r)', 'RDF(r)'])
 

addie/ui/splitui_calculategr_tab.ui

@@ -165,6 +165,32 @@
          </item>
          <item row="1" column="1">
           <widget class="QComboBox" name="comboBox_SofQType">
+           <item>
+            <property name="text">
+             <string>S(Q)-1</string>
+            </property>
+           </item>
+           <item>
+            <property name="text">
+             <string>S(Q)</string>
+            </property>
+           </item>
+           <item>
+            <property name="text">
+             <string>Q[S(Q)-1]</string>
+            </property>
+           </item>
+          </widget>
+         </item>
+         <item row="2" column="0">
+          <widget class="QLabel" name="labelConvertSofQ">
+           <property name="text">
+               <string>SQ Form to Present/Output</string>
+           </property>
+          </widget>
+         </item>
+         <item row="2" column="1">
+          <widget class="QComboBox" name="comboBox_inSofQType">
            <item>
             <property name="text">
              <string>S(Q)</string>