feat: Species node

.github/workflows/build/windows/action.yml

@@ -174,7 +174,6 @@ runs:
       TEMPD=$(mktemp -d)
       mkdir -p $TEMPD/bin
       cmake ../ -G Ninja -DCMAKE_BUILD_TYPE:STRING="Release" -DCMAKE_C_COMPILER=cl -DANTLR_EXECUTABLE:string=$ANTLR_EXE -DJava_JAVA_EXECUTABLE:string=$JAVA_EXE -DCMAKE_CXX_COMPILER=cl -DMULTI_THREADING:bool=${{ inputs.threading }} -DGUI:bool=true -DCMAKE_INSTALL_PREFIX:PATH=$TEMPD
-      cmake --build . --config Release --target keywordWidgets
       cmake --build . --config Release
       cp bin/* $TEMPD/bin
       ninja install

CMakeLists.txt

@@ -268,6 +268,8 @@ if(GUI)
     ${SRCS}/gui/qml/nodeGraph/GraphDelegate.qml
     ${SRCS}/gui/qml/nodeGraph/ParameterDelegate.qml
     ${SRCS}/gui/qml/nodeGraph/NodeBox.qml
+    ${SRCS}/gui/qml/nodeGraph/SpeciesDialog.qml
+    ${SRCS}/gui/qml/nodeGraph/ElementComboBox.qml
     RESOURCES
   )
 

src/classes/atomType.h

@@ -9,10 +9,11 @@
 #include "classes/shortRangeFunctions.h"
 #include "data/elements.h"
 #include <map>
+#include <memory>
 #include <vector>
 
 // AtomType Definition
-class AtomType : public Serialisable<>
+class AtomType : public Serialisable<>, public std::enable_shared_from_this<AtomType>
 {
     public:
     AtomType(Elements::Element Z = Elements::Unknown);

src/classes/species.cpp

@@ -208,10 +208,8 @@ int Species::version() const { return version_; }
 // Express as a serialisable value
 void Species::serialise(std::string tag, SerialisedValue &target) const
 {
-    if (forcefield_ == nullptr && atoms_.empty() && bonds_.empty() && angles_.empty() && torsions_.empty() &&
-        isotopologues_.empty() && sites_.empty())
-        return;
     auto &result = target[tag];
+    result["name"] = name_;
     if (forcefield_ != nullptr)
         result["forcefield"] = forcefield_->name().data();
 

src/classes/speciesAtom.cpp

@@ -486,7 +486,9 @@ int SpeciesAtom::guessOxidationState(const SpeciesAtom *i)
 // Express as a serialisable value
 void SpeciesAtom::serialise(std::string tag, SerialisedValue &target) const
 {
-    target[tag] = {{"index", userIndex()}, {"z", Z_}, {"r", r_}, {"charge", charge_}, {"type", atomType_->name().data()}};
+    target[tag] = {{"index", userIndex()}, {"z", Z_}, {"r", r_}, {"charge", charge_}};
+    if (atomType_)
+        target[tag]["type"] = atomType_->name().data();
 }
 void SpeciesAtom::deserialise(const SerialisedValue &node, CoreData &coreData)
 {

src/gui/CMakeLists.txt

@@ -10,171 +10,6 @@ add_library(
   wizardFooter.ui
   wizardHeader.h
   wizardHeader.ui
-  # Viewers
-  configurationViewer.cpp
-  configurationViewer_input.cpp
-  configurationViewer_interaction.cpp
-  configurationViewer_render.cpp
-  configurationViewer.h
-  configurationViewerWidget.cpp
-  configurationViewerWidget.h
-  configurationViewerWidget.ui
-  dataViewer.cpp
-  dataViewer_input.cpp
-  dataViewer_interaction.cpp
-  dataViewer_contextMenu.cpp
-  dataViewer_render.cpp
-  dataViewer.h
-  dataWidget.cpp
-  dataWidget.h
-  dataWidget.ui
-  selectSymbol.cpp
-  selectSymbol.h
-  selectSymbol.ui
-  speciesEditor.cpp
-  speciesEditor.h
-  speciesEditor.ui
-  speciesViewer.h
-  speciesViewer.cpp
-  speciesViewer_input.cpp
-  speciesViewer_interaction.cpp
-  speciesViewer_render.cpp
-  speciesWidget.cpp
-  speciesWidget.h
-  speciesWidget.ui
-  viewer.cpp
-  viewer_input.cpp
-  viewer_interaction.cpp
-  viewer_options.cpp
-  viewer_query.cpp
-  viewer_render.cpp
-  viewer_renderables.cpp
-  viewer_view.cpp
-  viewer.h
-  # Widgets and Wizards
-  moduleControlWidget.cpp
-  moduleControlWidget.h
-  moduleControlWidget.ui
-  nodeControlWidget.cpp
-  nodeControlWidget.h
-  nodeControlWidget.ui
-  generatorWidget.cpp
-  generatorWidget.h
-  generatorWidget.ui
-  selectAtomTypeWidget.cpp
-  selectAtomTypeWidget.h
-  selectAtomTypeWidget.ui
-  selectForcefieldWidget.cpp
-  selectForcefieldWidget.h
-  selectForcefieldWidget.ui
-  selectSpeciesWidget.cpp
-  selectSpeciesWidget.h
-  selectSpeciesWidget.ui
-  # Dialogs
-  addConfigurationDialog.cpp
-  addConfigurationDialog.h
-  addConfigurationDialog.ui
-  addForcefieldTermsDialog.cpp
-  addForcefieldTermsDialog.h
-  copySpeciesTermsDialog.cpp
-  copySpeciesTermsDialog.h
-  copySpeciesTermsDialog.ui
-  createGrapheneSpeciesDialog.cpp
-  createGrapheneSpeciesDialog.h
-  createGrapheneSpeciesDialog.ui
-  dataManagerDialog.cpp
-  dataManagerDialog.h
-  editSpeciesDialog.cpp
-  editSpeciesDialog.h
-  editSpeciesDialog.ui
-  getConfigurationNameDialog.cpp
-  getConfigurationNameDialog.h
-  getConfigurationNameDialog.ui
-  getModuleLayerNameDialog.cpp
-  getModuleLayerNameDialog.h
-  getModuleLayerNameDialog.ui
-  getSpeciesNameDialog.cpp
-  getSpeciesNameDialog.h
-  getSpeciesNameDialog.ui
-  getTabNameDialog.cpp
-  getTabNameDialog.h
-  getTabNameDialog.ui
-  importCIFDialog.cpp
-  importCIFDialog.h
-  importCIFDialog.ui
-  importLigParGenDialog.cpp
-  importLigParGenDialog.h
-  importLigParGenDialog.ui
-  importSpeciesDialog.cpp
-  importSpeciesDialog.h
-  importSpeciesDialog.ui
-  intramolecularTermsDialog.cpp
-  intramolecularTermsDialog.h
-  intramolecularTermsDialog.ui
-  modifyChargesDialog.cpp
-  modifyChargesDialog.h
-  selectAtomTypeDialog.cpp
-  selectAtomTypeDialog.h
-  selectAtomTypeDialog.ui
-  selectElementDialog.cpp
-  selectElementDialog.h
-  selectElementDialog.ui
-  selectGenericItemDialog.cpp
-  selectGenericItemDialog.h
-  selectGenericItemDialog.ui
-  selectRestartFileDialog.cpp
-  selectRestartFileDialog.h
-  selectRestartFileDialog.ui
-  selectSpeciesDialog.cpp
-  selectSpeciesDialog.h
-  selectSpeciesDialog.ui
-  speciesCellDialog.cpp
-  speciesCellDialog.h
-  speciesCellDialog.ui
-  # Main Tabs
-  configurationTab.cpp
-  configurationTab.h
-  configurationTab.ui
-  forcefieldTab.cpp
-  forcefieldTab.h
-  forcefieldTab.ui
-  layerTab.cpp
-  layerTab.h
-  layerTab.ui
-  mainTab.cpp
-  mainTab.h
-  mainTabsBar.cpp
-  mainTabsBar.h
-  mainTabsWidget.cpp
-  mainTabsWidget.h
-  messagesTab.cpp
-  messagesTab.h
-  messagesTab.ui
-  overviewTab.cpp
-  overviewTab.h
-  speciesTab.cpp
-  speciesTab_geometry.cpp
-  speciesTab_isotopologues.cpp
-  speciesTab_sites.cpp
-  speciesTab.h
-  speciesTab.ui
-  # Main UI
-  gui.cpp
-  gui_simulation.cpp
-  gui.h
-  gui.ui
-  menu_configuration.cpp
-  menu_file.cpp
-  menu_help.cpp
-  menu_layer.cpp
-  menu_simulation.cpp
-  menu_species.cpp
-  outputHandler.cpp
-  outputHandler.h
-  stockColours.cpp
-  stockColours.h
-  thread.cpp
-  thread.h
 )
 
 target_include_directories(
@@ -190,8 +25,7 @@ target_include_directories(
 
 target_link_libraries(
   gui
-  PRIVATE keywordWidgets
-          delegates
+  PRIVATE delegates
           widgets
           models
           base
@@ -207,7 +41,6 @@ target_link_libraries(
 )
 
 # Subdirectories
-add_subdirectory(keywordWidgets)
 add_subdirectory(delegates)
 add_subdirectory(render)
 add_subdirectory(widgets)