refactor: Dissolve2 CIF

src/classes/structure.cpp

@@ -103,6 +103,9 @@ int Structure::nAtoms(Atom::Presence withPresence) const
                                                                { return i->isPresence(withPresence); });
 }
 
+// Return atom at index
+StructureAtom *Structure::atomAt(int i) { return atoms_[i].get(); }
+
 // Return atoms
 const std::vector<std::unique_ptr<StructureAtom>> &Structure::atoms() const { return atoms_; }
 std::vector<std::unique_ptr<StructureAtom>> &Structure::atoms() { return atoms_; }

src/classes/structure.h

@@ -112,6 +112,8 @@ class Structure : public Serialisable<>
     void removeAtoms(const std::vector<const StructureAtom *> &atoms);
     // Return the number of atoms
     int nAtoms(Atom::Presence withPresence = Atom::Presence::Any) const;
+    // Return atom at index
+    StructureAtom *atomAt(int i);
     // Return atoms
     const std::vector<std::unique_ptr<StructureAtom>> &atoms() const;
     std::vector<std::unique_ptr<StructureAtom>> &atoms();

src/gui/createGrapheneSpeciesDialog.cpp

@@ -518,4 +518,4 @@ void CreateGrapheneSpeciesDialog::on_OKButton_clicked(bool checked)
     accept();
 }
 
-void CreateGrapheneSpeciesDialog::on_CancelButton_clicked(bool checked) { reject(); }
+void CreateGrapheneSpeciesDialog::on_CancelButton_clicked(bool checked) { reject(); }

src/gui/createGrapheneSpeciesDialog.h

@@ -8,7 +8,6 @@
 #include "gui/selectElementDialog.h"
 #include "gui/ui_createGrapheneSpeciesDialog.h"
 #include "gui/wizard.h"
-#include "io/import/cif.h"
 #include "main/dissolve.h"
 #include <QDialog>
 
@@ -110,4 +109,4 @@ class CreateGrapheneSpeciesDialog : public QDialog
     // Dialog
     void on_OKButton_clicked(bool checked);
     void on_CancelButton_clicked(bool checked);
-};
+};

src/gui/createGrapheneSpeciesDialog.ui

@@ -1011,4 +1011,4 @@
   <include location="main.qrc"/>
  </resources>
  <connections/>
-</ui>
+</ui>

src/gui/gui.h

@@ -170,7 +170,7 @@ class DissolveWindow : public QMainWindow
     void on_SpeciesImportFromDissolveAction_triggered(bool checked);
     void on_SpeciesImportFromXYZAction_triggered(bool checked);
     void on_SpeciesImportLigParGenAction_triggered(bool checked);
-    void on_SpeciesImportFromCIFAction_triggered(bool checked);
+    // void on_SpeciesImportFromCIFAction_triggered(bool checked);
     void on_SpeciesRenameAction_triggered(bool checked);
     void on_SpeciesDeleteAction_triggered(bool checked);
     void on_SpeciesAddForcefieldTermsAction_triggered(bool checked);