Merge pull request #1374 from ghutchis/fill-unit-cell

Add initial crystal and space group commands, including fillUnitCell
OpenChemistry · Oct 16, 2023 · fd05cc6 · fd05cc6
2 parents a1fa3ab + 60f8b77
commit fd05cc6
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Showing 4 changed files with 56 additions and 3 deletions.
diff --git a/avogadro/qtplugins/crystal/crystal.cpp b/avogadro/qtplugins/crystal/crystal.cpp
@@ -170,6 +170,28 @@ void Crystal::importCrystalClipboard()
   }
 }
 
+void Crystal::registerCommands()
+{
+  emit registerCommand("wrapUnitCell", tr("Wrap atoms into the unit cell."));
+  emit registerCommand("standardCrystalOrientation",
+                       tr("Rotate the unit cell to the standard orientation."));
+}
+
+bool Crystal::handleCommand(const QString& command, const QVariantMap& options)
+{
+  if (m_molecule == nullptr)
+    return false; // No molecule to handle the command.
+
+  if (command == "wrapUnitCell") {
+    wrapAtomsToCell();
+    return true;
+  } else if (command == "standardCrystalOrientation") {
+    standardOrientation();
+    return true;
+  }
+  return false;
+}
+
 void Crystal::editUnitCell()
 {
   if (!m_unitCellDialog) {
@@ -233,4 +255,4 @@ void Crystal::wrapAtomsToCell()
   m_molecule->undoMolecule()->wrapAtomsToCell();
 }
 
-} // namespace Avogadro
+} // namespace Avogadro::QtPlugins
diff --git a/avogadro/qtplugins/crystal/crystal.h b/avogadro/qtplugins/crystal/crystal.h
@@ -27,6 +27,11 @@ class Crystal : public Avogadro::QtGui::ExtensionPlugin
   QList<QAction*> actions() const override;
   QStringList menuPath(QAction*) const override;
 
+  bool handleCommand(const QString& command,
+                     const QVariantMap& options) override;
+
+  void registerCommands() override;
+
 public slots:
   void setMolecule(QtGui::Molecule* mol) override;
 

diff --git a/avogadro/qtplugins/spacegroup/spacegroup.cpp b/avogadro/qtplugins/spacegroup/spacegroup.cpp
@@ -13,8 +13,9 @@
 #include <avogadro/qtgui/molecule.h>
 #include <avogadro/qtgui/rwmolecule.h>
 
-#include <QtWidgets/QAbstractItemView>
 #include <QAction>
+#include <QDebug>
+#include <QtWidgets/QAbstractItemView>
 #include <QtWidgets/QDialogButtonBox>
 #include <QtWidgets/QHeaderView>
 #include <QtWidgets/QInputDialog>
@@ -104,6 +105,26 @@ QStringList SpaceGroup::menuPath(QAction*) const
   return QStringList() << tr("&Crystal") << tr("Space Group");
 }
 
+void SpaceGroup::registerCommands()
+{
+  emit registerCommand(
+    "fillUnitCell",
+    tr("Fill symmetric atoms based on the crystal space group."));
+}
+
+bool SpaceGroup::handleCommand(const QString& command,
+                               const QVariantMap& options)
+{
+  if (m_molecule == nullptr)
+    return false; // No molecule to handle the command.
+
+  if (command == "fillUnitCell") {
+    fillUnitCell();
+    return true;
+  }
+  return false;
+}
+
 void SpaceGroup::setMolecule(QtGui::Molecule* mol)
 {
   if (m_molecule == mol)
@@ -370,4 +391,4 @@ unsigned short SpaceGroup::selectSpaceGroup()
   return view->currentIndex().row() + 1;
 }
 
-} // namespace Avogadro
+} // namespace Avogadro::QtPlugins
diff --git a/avogadro/qtplugins/spacegroup/spacegroup.h b/avogadro/qtplugins/spacegroup/spacegroup.h
@@ -26,6 +26,11 @@ class SpaceGroup : public Avogadro::QtGui::ExtensionPlugin
   QList<QAction*> actions() const;
   QStringList menuPath(QAction*) const;
 
+  bool handleCommand(const QString& command,
+                     const QVariantMap& options) override;
+
+  void registerCommands() override;
+
 public slots:
   void setMolecule(QtGui::Molecule* mol);