Use relative energies for conformer table

Also enable / disable based on changes to the molecule (probably should be true for other actions, e.g. 1-4 atoms) Signed-off-by: Geoff Hutchison <[email protected]>
OpenChemistry · Dec 4, 2024 · 99cd8f3 · 99cd8f3
1 parent 11c4ccd
commit 99cd8f3
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Showing 4 changed files with 26 additions and 6 deletions.
diff --git a/avogadro/qtplugins/propertytables/propertymodel.cpp b/avogadro/qtplugins/propertytables/propertymodel.cpp
@@ -423,9 +423,14 @@ QVariant PropertyModel::data(const QModelIndex& index, int role) const
       case ConformerDataEnergy: {
         double energy = 0.0;
         if (m_molecule->hasData("energies")) {
-          auto energies = m_molecule->data("energies").toList();
+          std::vector<double> energies = m_molecule->data("energies").toList();
+          // calculate the minimum
+          double minEnergy = std::numeric_limits<double>::max();
+          for (double e : energies) {
+            minEnergy = std::min(minEnergy, e);
+          }
           if (row < static_cast<int>(energies.size()))
-            energy = energies[row];
+            energy = energies[row] - minEnergy;
         }
         return QString("%L1").arg(energy, 0, 'f', 4);
       }
@@ -558,7 +563,7 @@ QVariant PropertyModel::headerData(int section, Qt::Orientation orientation,
           return tr("RMSD (Å)", "root mean squared displacement in Angstrom");
         case ConformerDataEnergy:
           // should only hit this if we have energies anyway
-          return hasEnergies ? tr("Energy") : tr("Property");
+          return hasEnergies ? tr("Energy (kcal/mol)") : tr("Property");
       }
     } else // row headers
       return QString("%L1").arg(section + 1);

diff --git a/avogadro/qtplugins/propertytables/propertytables.cpp b/avogadro/qtplugins/propertytables/propertytables.cpp
@@ -93,7 +93,18 @@ void PropertyTables::setMolecule(QtGui::Molecule* mol)
 
   m_molecule = mol;
 
-  // check if there are residues
+  updateActions();
+
+  // update if the molecule changes
+  connect(m_molecule, SIGNAL(changed(unsigned int)), SLOT(updateActions()));
+}
+
+void PropertyTables::updateActions()
+{
+  if (m_molecule == nullptr)
+    return;
+
+  // check if we enable / disable the residue and conformer actions
   bool haveResidues = (m_molecule->residueCount() > 0);
   // technically coordinate sets
   bool haveConformers = (m_molecule->coordinate3dCount() > 1);

diff --git a/avogadro/qtplugins/propertytables/propertytables.h b/avogadro/qtplugins/propertytables/propertytables.h
@@ -33,12 +33,13 @@ class PropertyTables : public Avogadro::QtGui::ExtensionPlugin
 
 public slots:
   void setMolecule(QtGui::Molecule* mol) override;
+  void updateActions();
 
 private slots:
   void showDialog();
 
 private:
-  QList<QAction *> m_actions;
+  QList<QAction*> m_actions;
   QtGui::Molecule* m_molecule;
 };
 

diff --git a/avogadro/qtplugins/propertytables/propertyview.cpp b/avogadro/qtplugins/propertytables/propertyview.cpp
@@ -75,7 +75,10 @@ PropertyView::PropertyView(PropertyType type, QWidget* parent)
   // You can select everything (e.g., to copy, select all, etc.)
   setCornerButtonEnabled(true);
   setSelectionBehavior(QAbstractItemView::SelectRows);
-  setSelectionMode(QAbstractItemView::ExtendedSelection);
+  if (type == ConformerType)
+    setSelectionMode(QAbstractItemView::SingleSelection);
+  else
+    setSelectionMode(QAbstractItemView::ExtendedSelection);
   // Alternating row colors
   setAlternatingRowColors(true);
   // Allow sorting the table