Merge remote-tracking branch 'refs/remotes/origin/main'

pemsley · Jan 7, 2025 · bd24979 · bd24979
2 parents 10f9720 + 95ff4bf
commit bd24979
Show file tree

Hide file tree

Showing 3 changed files with 81 additions and 7 deletions.
diff --git a/src/c-interface-ligands-gui.cc b/src/c-interface-ligands-gui.cc
@@ -1364,8 +1364,44 @@ PyObject *get_ligand_distortion_summary_info_py(int imol, PyObject *residue_spec
 void
 show_acedrg_link_interface_overlay() {
 
-  GtkWidget *w = widget_from_builder("acedrg_link_interface_frame");
-  gtk_widget_set_visible(w, TRUE);
+   GtkWidget *w = widget_from_builder("acedrg_link_interface_frame");
+   gtk_widget_set_visible(w, TRUE);
+
+   // what is the residue at the centre of the screen?
+   // Fill the comboboxes dependent on that
+
+   std::pair<bool, std::pair<int, coot::atom_spec_t> > pp = active_atom_spec();
+   if (pp.first) {
+      int imol = pp.second.first;
+      const auto &atom_spec = pp.second.second;
+      auto res_spec = coot::residue_spec_t(atom_spec);
+      std::string rn = graphics_info_t::molecules[imol].get_residue_name(res_spec);
+      if (graphics_info_t::Geom_p()) {
+	 if (! rn.empty()) {
+	    std::pair<bool, coot::dictionary_residue_restraints_t> p =
+	       graphics_info_t::Geom_p()->get_monomer_restraints(rn, imol);
+	    if (p.first) {
+	       GtkWidget *entry    = widget_from_builder("acedrg_link_first_residue_name_entry");
+	       GtkWidget *combobox = widget_from_builder("acedrg_link_first_atom_name_chooser_combobox");
+	       if (entry) {
+		  if (combobox) {
+		     std::cout << "add " << rn << " to " << entry << std::endl;
+		     gtk_editable_set_text(GTK_EDITABLE(entry), rn.c_str());
+		     const auto &rest = p.second;
+		     const std::vector<coot::dict_atom> &atoms = rest.atom_info;
+		     gtk_cell_layout_clear(GTK_CELL_LAYOUT(combobox));
+		     for(const auto &atom : atoms) {
+			const std::string &atom_name = atom.atom_id_4c;
+			gtk_combo_box_text_append_text(GTK_COMBO_BOX_TEXT(combobox), atom_name.c_str());
+		     }
+		  }
+	       }
+	    }
+	 }
+      } else {
+	 std::cout << "ERROR:: Geom_p() is null" << std::endl;
+      }
+   }
 
 }
 
diff --git a/src/glade-callbacks-main-window.cc b/src/glade-callbacks-main-window.cc
@@ -893,10 +893,46 @@ void
 on_acedrg_link_ok_button_clicked(GtkButton       *button,
 				 gpointer         user_data) {
 
-  std::cout << "OK - now do something" << std::endl;
-  GtkWidget *w = widget_from_builder("acedrg_link_interface_frame");
-  gtk_widget_set_visible(w, FALSE);
-
+   std::cout << "OK - now do something" << std::endl;
+   GtkWidget *w = widget_from_builder("acedrg_link_interface_frame");
+   gtk_widget_set_visible(w, FALSE);
+
+   GtkWidget *entry_first                         = widget_from_builder("acedrg_link_first_residue_name_entry");
+   GtkWidget *atom_name_combobox_first            = widget_from_builder("acedrg_link_first_atom_name_chooser_combobox");
+   GtkWidget *delete_atom_checkbutton_first       = widget_from_builder("acedrg_link_first_delete_atom_checkbutton");
+   GtkWidget *delete_atom_combobox_first          = widget_from_builder("acedrg_link_first_delete_atom_chooser_combobox");
+   GtkWidget *change_bond_order_checkbutton_first = widget_from_builder("acedrg_link_first_change_bond_order_checkbutton");
+   GtkWidget *change_bond_order_combobox_first    = widget_from_builder("acedrg_link_first_change_bond_order_combobox");
+
+   GtkWidget *entry_second                         = widget_from_builder("acedrg_link_second_residue_name_entry");
+   GtkWidget *atom_name_combobox_second            = widget_from_builder("acedrg_link_second_atom_name_chooser_combobox");
+   GtkWidget *delete_atom_checkbutton_second       = widget_from_builder("acedrg_link_second_delete_atom_checkbutton");
+   GtkWidget *delete_atom_combobox_second          = widget_from_builder("acedrg_link_second_delete_atom_chooser_combobox");
+   GtkWidget *change_bond_order_checkbutton_second = widget_from_builder("acedrg_link_second_change_bond_order_checkbutton");
+   GtkWidget *change_bond_order_combobox_second    = widget_from_builder("acedrg_link_second_change_bond_order_combobox");
+
+   if (entry_first && atom_name_combobox_first && delete_atom_combobox_first && delete_atom_checkbutton_first) {
+      if (change_bond_order_combobox_first && change_bond_order_checkbutton_first) {
+	 if (entry_second && atom_name_combobox_second && delete_atom_combobox_second && delete_atom_checkbutton_second) {
+	    if (change_bond_order_combobox_second && change_bond_order_checkbutton_second) {
+	       bool change_bond_order_first  = false;
+	       bool change_bond_order_second = false;
+	       if (gtk_check_button_get_active(GTK_CHECK_BUTTON(change_bond_order_checkbutton_first)))  change_bond_order_first  = true;
+	       if (gtk_check_button_get_active(GTK_CHECK_BUTTON(change_bond_order_checkbutton_second))) change_bond_order_second = true;
+	       bool delete_atom_first  = false;
+	       bool delete_atom_second = false;
+	       if (gtk_check_button_get_active(GTK_CHECK_BUTTON(delete_atom_checkbutton_first)))  change_bond_order_first  = true;
+	       if (gtk_check_button_get_active(GTK_CHECK_BUTTON(delete_atom_checkbutton_second))) change_bond_order_second = true;
+	       std::string residue_name_first  = gtk_editable_get_text(GTK_EDITABLE(entry_first));
+	       std::string residue_name_second = gtk_editable_get_text(GTK_EDITABLE(entry_second));
+	       char *da_first   = gtk_combo_box_text_get_active_text(GTK_COMBO_BOX_TEXT(delete_atom_combobox_first);
+	       char *da_second  = gtk_combo_box_text_get_active_text(GTK_COMBO_BOX_TEXT(delete_atom_combobox_second);
+	       char *cbo_first  = gtk_combo_box_text_get_active_text(GTK_COMBO_BOX_TEXT(change_bond_order_first);
+	       char *cbo_second = gtk_combo_box_text_get_active_text(GTK_COMBO_BOX_TEXT(change_bond_order_second);
+	    }
+	 }
+      }
+   }
 }
 
 extern "C" G_MODULE_EXPORT

diff --git a/src/new-startup.cc b/src/new-startup.cc
@@ -825,6 +825,7 @@ new_startup_application_activate(GtkApplication *application,
       };
 
       graphics_info_t graphics_info;
+      graphics_info.init(); // added 20241231
 
       // use this to look up things - and it is used to attach the lidia
       // application window
@@ -837,7 +838,8 @@ new_startup_application_activate(GtkApplication *application,
       // but let's do it once at least!
 
       // this is done in the python startup now.
-      // std::cout << "#################### new_startup_application_activate()  calling graphics_info.init() " << std::endl;
+      // std::cout << "#################### new_startup_application_activate()  calling graphics_info.init() "
+      //           << std::endl;
       // graphics_info.init();
 
       GtkBuilder *builder = gtk_builder_new();