Merge pull request #1810 from ghutchis/charge-spin-properties

Edit molecule name, charge, and spin in properties

avogadro/core/variant-inline.h

@@ -411,7 +411,8 @@ inline const Vector3& Variant::value() const
   if (m_type == Vector)
     return *m_value.vector;
 
-  return Vector3::Zero();
+  static Vector3 nullVector(0, 0, 0);
+  return nullVector;
 }
 
 inline void Variant::clear()
@@ -422,6 +423,9 @@ inline void Variant::clear()
   } else if (m_type == Matrix) {
     delete m_value.matrix;
     m_value.matrix = 0;
+  } else if (m_type == Vector) {
+    delete m_value.vector;
+    m_value.vector = 0;
   }
 
   m_type = Null;
@@ -527,6 +531,8 @@ inline Variant& Variant::operator=(const Variant& variant)
       m_value.string = new std::string(variant.toString());
     else if (m_type == Matrix)
       m_value.matrix = new MatrixX(*variant.m_value.matrix);
+    else if (m_type == Vector)
+      m_value.vector = new Vector3(*variant.m_value.vector);
     else if (m_type != Null)
       m_value = variant.m_value;
   }

avogadro/molequeue/inputgeneratorwidget.cpp

@@ -64,8 +64,10 @@ void InputGeneratorWidget::setMolecule(QtGui::Molecule* mol)
     m_molecule->disconnect(this);
 
   m_molecule = mol;
-
   if (mol) {
+    // make sure to call the base class method
+    QtGui::JsonWidget::setMolecule(mol);
+
     connect(mol, SIGNAL(changed(unsigned int)), SLOT(updatePreviewText()));
     connect(mol, SIGNAL(changed(unsigned int)), SLOT(updateTitlePlaceholder()));
   }
@@ -120,6 +122,13 @@ void InputGeneratorWidget::showEvent(QShowEvent* e)
 {
   QWidget::showEvent(e);
 
+  if (m_molecule != nullptr) {
+    int charge = static_cast<int>(m_molecule->totalCharge());
+    int multiplicity = static_cast<int>(m_molecule->totalSpinMultiplicity());
+    setOption("Charge", charge);
+    setOption("Multiplicity", multiplicity);
+  }
+
   // Update the preview text if an update was requested while hidden. Use a
   // single shot to allow the dialog to show before popping up any warnings.
   if (m_updatePending)
@@ -649,4 +658,4 @@ void InputGeneratorWidget::updateOptions()
   setOptionDefaults();
 }
 
-} // namespace Avogadro
+} // namespace Avogadro::MoleQueue

avogadro/qtgui/jsonwidget.cpp

@@ -40,6 +40,15 @@ JsonWidget::~JsonWidget() {}
 
 void JsonWidget::setMolecule(QtGui::Molecule* mol)
 {
+  if (m_molecule != nullptr) {
+    // update charge and multiplicity if needed
+    int charge = static_cast<int>(m_molecule->totalCharge());
+    int multiplicity = static_cast<int>(m_molecule->totalSpinMultiplicity());
+
+    setOption("Charge", charge);
+    setOption("Multiplicity", multiplicity);
+  }
+
   if (mol == m_molecule)
     return;
 
@@ -816,8 +825,11 @@ QJsonObject JsonWidget::collectOptions() const
 
 void JsonWidget::applyOptions(const QJsonObject& opts)
 {
-  foreach (const QString& label, opts.keys())
+  foreach (const QString& label, opts.keys()) {
     setOption(label, opts[label]);
+
+    qDebug() << "Setting option" << label << "to" << opts[label];
+  }
 }
 
 QString JsonWidget::generateJobTitle() const

avogadro/qtplugins/molecularproperties/molecularmodel.cpp

@@ -243,9 +243,10 @@ QVariant MolecularModel::data(const QModelIndex& index, int role) const
   else if (key == " 7residues")
     return QVariant::fromValue(m_molecule->residueCount());
   else if (key == " 9totalCharge")
-    return QVariant::fromValue(m_molecule->totalCharge());
+    return QVariant::fromValue(static_cast<int>(m_molecule->totalCharge()));
   else if (key == " 9totalSpinMultiplicity")
-    return QVariant::fromValue(m_molecule->totalSpinMultiplicity());
+    return QVariant::fromValue(
+      static_cast<int>(m_molecule->totalSpinMultiplicity()));
 
   return QString::fromStdString(it->second.toString());
 }
@@ -336,6 +337,18 @@ Qt::ItemFlags MolecularModel::flags(const QModelIndex& index) const
   // for the types and columns that can be edited
   auto editable = Qt::ItemIsEnabled | Qt::ItemIsSelectable | Qt::ItemIsEditable;
 
+  int row = index.row();
+
+  if (row == 0) // name
+    return editable;
+
+  const auto map = m_propertiesCache;
+  auto it = map.begin();
+  std::advance(it, row);
+  auto key = it->first;
+  if (key == " 9totalCharge" || key == " 9totalSpinMultiplicity")
+    return editable;
+
   return QAbstractItemModel::flags(index);
 }
 
@@ -348,7 +361,34 @@ bool MolecularModel::setData(const QModelIndex& index, const QVariant& value,
   if (role != Qt::EditRole)
     return false;
 
-  // TODO allow editing name, total charge, total spin multiplicity
+  int row = index.row();
+
+  if (row == 0) { // name should always be the first row
+    m_name = value.toString();
+    m_autoName = false;
+    m_molecule->setData("name", m_name.toStdString());
+    emit dataChanged(index, index);
+    return true;
+  }
+
+  const auto map = m_propertiesCache;
+  auto it = map.begin();
+  std::advance(it, row);
+  auto key = it->first;
+  if (key == " 9totalCharge") {
+    m_molecule->setData("totalCharge", value.toInt());
+    emit dataChanged(index, index);
+    return true;
+  } else if (key == " 9totalSpinMultiplicity") {
+    int spin = value.toInt();
+    if (spin < 1)
+      return false;
+
+    m_molecule->setData("totalSpinMultiplicity", value.toInt());
+    emit dataChanged(index, index);
+    return true;
+  }
+
   return false;
 }
 
@@ -391,11 +431,11 @@ void MolecularModel::updateTable(unsigned int flags)
     m_propertiesCache.setValue(" 8chains", chainCount);
   }
 
-  if (m_molecule->totalCharge() != 0)
-    m_propertiesCache.setValue(" 9totalCharge", m_molecule->totalCharge());
-  if (m_molecule->totalSpinMultiplicity() != 1)
-    m_propertiesCache.setValue(" 9totalSpinMultiplicity",
-                               m_molecule->totalSpinMultiplicity());
+  m_propertiesCache.setValue(" 9totalCharge",
+                             static_cast<int>(m_molecule->totalCharge()));
+  m_propertiesCache.setValue(
+    " 9totalSpinMultiplicity",
+    static_cast<int>(m_molecule->totalSpinMultiplicity()));
   if (m_molecule->hasData("dipoleMoment")) {
     auto dipole = m_molecule->data("dipoleMoment").toVector3();
     QString moment = QString::number(dipole.norm(), 'f', 3);

avogadro/qtplugins/molecularproperties/molecularview.cpp

@@ -174,6 +174,7 @@ void MolecularView::openExportDialogBox()
 
   // Write the data rows
   for (int row = 0; row < model()->rowCount(); ++row) {
+    stream << model()->headerData(row, Qt::Vertical).toString() << ",";
     for (int col = 0; col < model()->columnCount(); ++col) {
       stream << model()->index(row, col).data().toString();
       if (col < model()->columnCount() - 1) {