add Tools > XPS KE <-> BE

NEWS

@@ -1,6 +1,8 @@
 User-visible changes in version 1.3.1  (unreleased):
 * GUI: more options in the peak-top menu
+* GUI: Tools > XPS KE <-> BE
 * added utilities F.findx(), F.extremum(), centile(N, expr), %peak.IB
+* bug fixes, as always
 
 User-visible changes in version 1.3.0  (2015-05-25):
 * support filenames with non-ascii characters

fityk/data.cpp

@@ -38,7 +38,7 @@ string get_file_basename(const string& path)
 
 Data::Data(BasicContext* ctx, Model *model)
         : ctx_(ctx), model_(model),
-          x_step_(0.), has_sigma_(false)
+          x_step_(0.), has_sigma_(false), xps_source_energy_(0.)
 {
 }
 
@@ -80,6 +80,7 @@ void Data::clear()
     x_step_ = 0;
     active_.clear();
     has_sigma_ = false;
+    xps_source_energy_ = 0.;
 }
 
 bool Data::completely_empty() const
@@ -331,6 +332,10 @@ void Data::load_file(const LoadSpec& spec)
                     block_name += "/";
                 block_name += block->get_name();
             }
+            if (block->meta.has_key("source energy")) {
+                const string& energy = block->meta.get("source energy");
+                xps_source_energy_ = strtod(energy.c_str(), NULL);
+            }
         }
     } catch (const std::runtime_error& e) {
         throw ExecuteError(e.what());

fityk/data.h

@@ -83,6 +83,7 @@ public :
     void revert();
     Model* model() { return model_; }
     const Model* model() const { return model_; }
+    double xps_source_energy() const { return xps_source_energy_; }
 
 private:
     const BasicContext* ctx_;
@@ -93,6 +94,7 @@ public :
     bool has_sigma_;
     std::vector<Point> p_;
     std::vector<int> active_;
+    double xps_source_energy_;
 
     void post_load();
     void verify_options(const xylib::DataSet* ds, const std::string& options);

wxgui/frame.cpp

@@ -166,6 +166,7 @@ enum {
     ID_F_REDO                  ,
     ID_F_HISTORY               ,
     ID_T_PD                    ,
+    ID_T_KEBE                  ,
     ID_F_M                     ,
     ID_F_M_END = ID_F_M+50     ,
     ID_SESSION_LOG             ,
@@ -329,6 +330,7 @@ BEGIN_EVENT_TABLE(FFrame, wxFrame)
     EVT_MENU (ID_F_HISTORY,     FFrame::OnFHistory)
 
     EVT_MENU (ID_T_PD,          FFrame::OnPowderDiffraction)
+    EVT_MENU (ID_T_KEBE,        FFrame::OnXpsKEBE)
 
     EVT_MENU (ID_G_M_ZOOM,      FFrame::OnChangeMouseMode)
     EVT_MENU (ID_G_M_RANGE,     FFrame::OnChangeMouseMode)
@@ -676,6 +678,8 @@ void FFrame::set_menubar()
     append_mi(tools_menu, ID_T_PD, wxBitmap(powdifpat16_xpm),
               wxT("&Powder Diffraction"),
               wxT("A tool for Pawley fitting"));
+    tools_menu->Append(ID_T_KEBE, "&XPS KE<->BE",
+                       "Requires known source energy");
 
     wxMenu* gui_menu = new wxMenu;
     wxMenu* gui_menu_mode = new wxMenu;
@@ -1301,6 +1305,24 @@ void FFrame::OnPowderDiffraction (wxCommandEvent&)
     PowderDiffractionDlg(this, -1).ShowModal();
 }
 
+void FFrame::OnXpsKEBE(wxCommandEvent&)
+{
+    vector<int> dd = get_selected_data_indices();
+    v_foreach(int, i, dd) {
+        Data *data = ftk->dk.data(*i);
+        double e = data->xps_source_energy();
+        if (e > 0) {
+            exec("@" + S(*i) + ": X = " + eS(e) +
+                 (data->get_x_min() > 0 ? " - x" : " + x"));
+        } else {
+            wxMessageBox("Switching between Kinetic and Binding Energy\n"
+                         "works only when the source energy is known\n"
+                         "from the data file in VAMAS or other XPS format.",
+                         "Unknown source energy", wxOK|wxICON_ERROR);
+        }
+    }
+}
+
 void FFrame::OnMenuLogStartUpdate (wxUpdateUIEvent& event)
 {
     event.Enable(ftk->get_settings()->logfile.empty());

wxgui/frame.h

@@ -95,6 +95,7 @@ class FFrame: public wxFrame
     void OnFHistory      (wxCommandEvent& event);
 
     void OnPowderDiffraction (wxCommandEvent&);
+    void OnXpsKEBE(wxCommandEvent&);
 
     void OnMenuLogStartUpdate (wxUpdateUIEvent& event);
     void OnMenuLogStopUpdate (wxUpdateUIEvent& event);