Add extension and tool register / handle commands for scripts

avogadro/qtgui/extensionplugin.cpp

@@ -7,38 +7,34 @@
 
 namespace Avogadro::QtGui {
 
-ExtensionPlugin::ExtensionPlugin(QObject* parent_) : QObject(parent_)
-{
-}
+ExtensionPlugin::ExtensionPlugin(QObject* parent_) : QObject(parent_) {}
 
-ExtensionPlugin::~ExtensionPlugin()
-{
-}
+ExtensionPlugin::~ExtensionPlugin() {}
 
 QList<Io::FileFormat*> ExtensionPlugin::fileFormats() const
 {
   return QList<Io::FileFormat*>();
 }
 
-ExtensionPluginFactory::~ExtensionPluginFactory()
-{
-}
+ExtensionPluginFactory::~ExtensionPluginFactory() {}
 
 bool ExtensionPlugin::readMolecule(Molecule&)
 {
   return false;
 }
 
-void ExtensionPlugin::setScene(Rendering::Scene*)
-{
-}
+void ExtensionPlugin::setScene(Rendering::Scene*) {}
 
-void ExtensionPlugin::setCamera(Rendering::Camera* camera)
-{
-}
+void ExtensionPlugin::setCamera(Rendering::Camera* camera) {}
+
+void ExtensionPlugin::setActiveWidget(QWidget* widget) {}
 
-void ExtensionPlugin::setActiveWidget(QWidget* widget)
+bool ExtensionPlugin::handleCommand(const QString& command,
+                                    const QVariantMap& options)
 {
+  Q_UNUSED(command);
+  Q_UNUSED(options);
+  return false;
 }
 
-} // End Avogadro namespace
+} // namespace Avogadro::QtGui

avogadro/qtgui/extensionplugin.h

@@ -23,7 +23,7 @@ class Molecule;
 namespace Rendering {
 class Camera;
 class Scene;
-}
+} // namespace Rendering
 
 namespace Io {
 class FileFormat;
@@ -103,6 +103,18 @@ public slots:
    */
   virtual void setActiveWidget(QWidget* widget);
 
+  /**
+   * Called by the app to handle a command registered by the extension.
+   * (e.g., "renderMovie" or "generateSurface", etc.)
+   *
+   * The app will turn the command into a string and pass it to the extension.
+   * and any options will go from a JSON dictionary to a QVariantMap.
+   *
+   * @return true if the command was handled, false otherwise.
+   */
+  virtual bool handleCommand(const QString& command,
+                             const QVariantMap& options);
+
 signals:
   /**
    * Signal that the extension has a new molecule that is ready to be loaded.
@@ -131,6 +143,17 @@ public slots:
    * would be most readily viewed with a specialized view.
    */
   void requestActiveDisplayTypes(QStringList displayTypes);
+
+  /**
+   * Register a new command with the application. The command will be available
+   * through scripting (e.g., "renderMovie" or "generateSurface", etc.)
+   *
+   * @param command The name of the command to register.
+   * @param description A description of the command.
+   *
+   * @sa handleCommand
+   */
+  void registerCommand(QString command, QString description);
 };
 
 /**
@@ -146,8 +169,8 @@ class AVOGADROQTGUI_EXPORT ExtensionPluginFactory
   ~ExtensionPluginFactory() override;
 };
 
-} // End QtGui namespace
-} // End Avogadro namespace
+} // namespace QtGui
+} // namespace Avogadro
 
 Q_DECLARE_INTERFACE(Avogadro::QtGui::ExtensionPluginFactory,
                     "org.openchemistry.avogadro.ExtensionPluginFactory")

avogadro/qtgui/toolplugin.cpp

@@ -7,13 +7,9 @@
 
 namespace Avogadro::QtGui {
 
-ToolPlugin::ToolPlugin(QObject* parent_) : QObject(parent_)
-{
-}
+ToolPlugin::ToolPlugin(QObject* parent_) : QObject(parent_) {}
 
-ToolPlugin::~ToolPlugin()
-{
-}
+ToolPlugin::~ToolPlugin() {}
 
 QUndoCommand* ToolPlugin::mousePressEvent(QMouseEvent*)
 {
@@ -50,12 +46,16 @@ QUndoCommand* ToolPlugin::keyReleaseEvent(QKeyEvent*)
   return nullptr;
 }
 
-void ToolPlugin::draw(Rendering::GroupNode&)
-{
-}
+void ToolPlugin::draw(Rendering::GroupNode&) {}
 
-ToolPluginFactory::~ToolPluginFactory()
+bool ToolPlugin::handleCommand(const QString& command,
+                               const QVariantMap& options)
 {
+  Q_UNUSED(command);
+  Q_UNUSED(options);
+  return false;
 }
 
-} // End Avogadro namespace
+ToolPluginFactory::~ToolPluginFactory() {}
+
+} // namespace Avogadro::QtGui

avogadro/qtgui/toolplugin.h

@@ -21,7 +21,7 @@ namespace Avogadro {
 namespace Rendering {
 class GroupNode;
 class GLRenderer;
-}
+} // namespace Rendering
 
 namespace QtOpenGL {
 class GLWidget;
@@ -91,6 +91,18 @@ class AVOGADROQTGUI_EXPORT ToolPlugin : public QObject
    */
   virtual void draw(Rendering::GroupNode& node);
 
+  /**
+   * Called by the app to handle a command registered by the plugin.
+   * (e.g., "renderMovie" or "drawAtom", etc.)
+   *
+   * The app will turn the command into a string and pass it to the tool.
+   * and any options will go from a JSON dictionary to a QVariantMap.
+   *
+   * @return true if the command was handled, false otherwise.
+   */
+  virtual bool handleCommand(const QString& command,
+                             const QVariantMap& options);
+
 signals:
   /**
    * Emitted when draw() needs to be called again due to updates.
@@ -103,6 +115,17 @@ class AVOGADROQTGUI_EXPORT ToolPlugin : public QObject
    */
   void updateRequested();
 
+  /**
+   * Register a new command with the application. The command will be available
+   * through scripting (e.g., "renderMovie" or "generateSurface", etc.)
+   *
+   * @param command The name of the command to register.
+   * @param description A description of the command.
+   *
+   * @sa handleCommand
+   */
+  void registerCommand(QString command, QString description);
+
 public slots:
   /**
    * Called when the current molecule changes.
@@ -137,12 +160,12 @@ class AVOGADROQTGUI_EXPORT ToolPluginFactory
 public:
   virtual ~ToolPluginFactory();
 
-  virtual ToolPlugin* createInstance(QObject *parent = nullptr) = 0;
+  virtual ToolPlugin* createInstance(QObject* parent = nullptr) = 0;
   virtual QString identifier() const = 0;
 };
 
-} // End QtGui namespace
-} // End Avogadro namespace
+} // namespace QtGui
+} // namespace Avogadro
 
 Q_DECLARE_INTERFACE(Avogadro::QtGui::ToolPluginFactory,
                     "org.openchemistry.avogadro.ToolPluginFactory")

avogadro/qtplugins/spectra/spectra.cpp

@@ -9,11 +9,12 @@
 #include <avogadro/core/array.h>
 #include <avogadro/core/variant.h>
 #include <avogadro/core/vector.h>
+#include <avogadro/qtgui/molecule.h>
 
-#include <QtCore/QTimer>
 #include <QAction>
+#include <QDebug>
+#include <QtCore/QTimer>
 #include <QtWidgets/QFileDialog>
-#include <avogadro/qtgui/molecule.h>
 
 namespace Avogadro::QtPlugins {
 
@@ -26,12 +27,20 @@ Spectra::Spectra(QObject* p)
   action->setText(tr("Vibrational Modes…"));
   connect(action, SIGNAL(triggered()), SLOT(openDialog()));
   m_actions.push_back(action);
-}
 
-Spectra::~Spectra()
-{
+  emit registerCommand("showVibrations",
+                       tr("Show the vibrational modes dialog."));
+  emit registerCommand("setVibrationalMode", tr("Set the vibrational mode."));
+  emit registerCommand("setVibrationalAmplitude",
+                       tr("Set the vibrational amplitude."));
+  emit registerCommand("startVibrationAnimation",
+                       tr("Start the vibrational animation."));
+  emit registerCommand("stopVibrationAnimation",
+                       tr("Stop the vibrational animation."));
 }
 
+Spectra::~Spectra() {}
+
 QList<QAction*> Spectra::actions() const
 {
   return m_actions;
@@ -54,6 +63,37 @@ void Spectra::setMolecule(QtGui::Molecule* mol)
   m_molecule = mol;
   if (m_dialog)
     m_dialog->setMolecule(mol);
+
+  if (isVibrational)
+    openDialog();
+}
+
+bool Spectra::handleCommand(const QString& command, const QVariantMap& options)
+{
+  if (m_molecule == nullptr)
+    return false; // No molecule to handle the command.
+
+  if (command == "showVibrations") {
+    openDialog();
+    return true;
+  } else if (command == "setVibrationalMode") {
+    if (options.contains("mode")) {
+      setMode(options["mode"].toInt());
+      return true;
+    }
+  } else if (command == "setVibrationalAmplitude") {
+    if (options.contains("amplitude")) {
+      setAmplitude(options["amplitude"].toInt());
+      return true;
+    }
+  } else if (command == "startVibrationAnimation") {
+    startVibrationAnimation();
+    return true;
+  } else if (command == "stopVibrationAnimation") {
+    stopVibrationAnimation();
+    return true;
+  }
+  return false;
 }
 
 void Spectra::setMode(int mode)
@@ -66,50 +106,57 @@ void Spectra::setMode(int mode)
     m_molecule->setCoordinate3d(0);
     Core::Array<Vector3> atomPositions = m_molecule->atomPositions3d();
     Core::Array<Vector3> atomDisplacements = m_molecule->vibrationLx(mode);
+    // TODO: needs an option (show forces or not)
+    double factor = 0.01 * m_amplitude;
+    Index atom = 0;
+    for (Vector3& v : atomDisplacements) {
+      v *= 10.0 * factor;
+      m_molecule->setForceVector(atom, v);
+      ++atom;
+    }
+    m_molecule->emitChanged(QtGui::Molecule::Atoms | QtGui::Molecule::Added);
 
-    int frames = 5;
+    int frames = 5; // TODO: needs an option
     int frameCounter = 0;
     m_molecule->setCoordinate3d(atomPositions, frameCounter++);
 
-    double factor = 0.01 * m_amplitude;
-
     // Current coords + displacement.
     for (int i = 1; i <= frames; ++i) {
       Core::Array<Vector3> framePositions;
       for (Index atom = 0; atom < m_molecule->atomCount(); ++atom) {
-        framePositions.push_back(atomPositions[atom] +
-                                 atomDisplacements[atom] * factor *
-                                   (double(i) / frames));
+        framePositions.push_back(atomPositions[atom] + atomDisplacements[atom] *
+                                                         factor *
+                                                         (double(i) / frames));
       }
       m_molecule->setCoordinate3d(framePositions, frameCounter++);
     }
     // + displacement back to original.
     for (int i = frames - 1; i >= 0; --i) {
       Core::Array<Vector3> framePositions;
       for (Index atom = 0; atom < m_molecule->atomCount(); ++atom) {
-        framePositions.push_back(atomPositions[atom] +
-                                 atomDisplacements[atom] * factor *
-                                   (double(i) / frames));
+        framePositions.push_back(atomPositions[atom] + atomDisplacements[atom] *
+                                                         factor *
+                                                         (double(i) / frames));
       }
       m_molecule->setCoordinate3d(framePositions, frameCounter++);
     }
     // Current coords - displacement.
     for (int i = 1; i <= frames; ++i) {
       Core::Array<Vector3> framePositions;
       for (Index atom = 0; atom < m_molecule->atomCount(); ++atom) {
-        framePositions.push_back(atomPositions[atom] -
-                                 atomDisplacements[atom] * factor *
-                                   (double(i) / frames));
+        framePositions.push_back(atomPositions[atom] - atomDisplacements[atom] *
+                                                         factor *
+                                                         (double(i) / frames));
       }
       m_molecule->setCoordinate3d(framePositions, frameCounter++);
     }
     // - displacement back to original.
     for (int i = frames - 1; i >= 0; --i) {
       Core::Array<Vector3> framePositions;
       for (Index atom = 0; atom < m_molecule->atomCount(); ++atom) {
-        framePositions.push_back(atomPositions[atom] -
-                                 atomDisplacements[atom] * factor *
-                                   (double(i) / frames));
+        framePositions.push_back(atomPositions[atom] - atomDisplacements[atom] *
+                                                         factor *
+                                                         (double(i) / frames));
       }
       m_molecule->setCoordinate3d(framePositions, frameCounter++);
     }
@@ -169,4 +216,4 @@ void Spectra::advanceFrame()
   m_molecule->setCoordinate3d(m_currentFrame);
   m_molecule->emitChanged(QtGui::Molecule::Atoms | QtGui::Molecule::Added);
 }
-}
+} // namespace Avogadro::QtPlugins

avogadro/qtplugins/spectra/spectra.h

@@ -42,6 +42,9 @@ class Spectra : public QtGui::ExtensionPlugin
 
   void setMolecule(QtGui::Molecule* mol) override;
 
+  bool handleCommand(const QString& command,
+                     const QVariantMap& options) override;
+
 public slots:
   void setMode(int mode);
   void setAmplitude(int amplitude);
@@ -66,7 +69,7 @@ private slots:
   int m_mode;
   int m_amplitude;
 };
-}
-}
+} // namespace QtPlugins
+} // namespace Avogadro
 
 #endif // AVOGADRO_QTPLUGINS_Spectra_H