Merge pull request cryos#93 from psavery/symmetrize-add-undo

Added undo commands for symmetrizing cells.
psavery · Jul 11, 2016 · 99dc812 · 99dc812
2 parents d87479c + e2ee858
commit 99dc812
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Showing 3 changed files with 29 additions and 5 deletions.
diff --git a/avogadro/qtgui/rwmolecule.cpp b/avogadro/qtgui/rwmolecule.cpp
@@ -1208,6 +1208,27 @@ bool RWMolecule::conventionalizeCell(double cartTol)
   return true;
 }
 
+bool RWMolecule::symmetrizeCell(double cartTol)
+{
+  // If there is no unit cell, there is nothing to do
+  if (!m_molecule.unitCell())
+    return false;
+
+  // Make a copy of the molecule to edit so we can store the old one
+  // The unit cell, atom positions, and numbers of atoms may all change
+  Molecule newMolecule = m_molecule;
+
+  if (!Core::AvoSpglib::symmetrize(newMolecule, cartTol))
+    return false;
+
+  Molecule::MoleculeChanges changes = Molecule::UnitCell | Molecule::Atoms |
+                                      Molecule::Added;
+  QString undoText = tr("Symmetrize Cell");
+
+  modifyMolecule(newMolecule, changes, undoText);
+  return true;
+}
+
 void RWMolecule::emitChanged(unsigned int change)
 {
   m_molecule.emitChanged(change);

diff --git a/avogadro/qtgui/rwmolecule.h b/avogadro/qtgui/rwmolecule.h
@@ -480,6 +480,13 @@ class AVOGADROQTGUI_EXPORT RWMolecule : public QObject
    */
   bool conventionalizeCell(double cartTol = 1e-5);
 
+  /**
+   * Use spglib to symmetrize the cell. Changes are emitted.
+   * @param cartTol Cartesian tolerance for symmetrization.
+   * @return True if the algorithm succeeded, and false if it failed.
+   */
+  bool symmetrizeCell(double cartTol = 1e-5);
+
   /**
    * @brief Begin or end an interactive edit.
    *

diff --git a/avogadro/qtplugins/spacegroup/spacegroup.cpp b/avogadro/qtplugins/spacegroup/spacegroup.cpp
@@ -246,7 +246,7 @@ void SpaceGroup::symmetrize()
   if (reply == QMessageBox::No)
     setTolerance();
 
-  bool success = AvoSpglib::symmetrize(*m_molecule, m_spgTol);
+  bool success = m_molecule->undoMolecule()->symmetrizeCell(m_spgTol);
 
   if (!success) {
     // Print an error message.
@@ -256,10 +256,6 @@ void SpaceGroup::symmetrize()
                          "with a different tolerance."));
     retMsgBox.exec();
   }
-  else {
-    m_molecule->emitChanged(Molecule::Added |
-                            Molecule::Atoms | Molecule::UnitCell);
-  }
 }
 
 void SpaceGroup::setTolerance()