highlighting of selected Constraint

Signed-off-by: kantundpeterpan <[email protected]>

avogadro/qtplugins/constraints/.#constraintsdialog.cpp

@@ -0,0 +1 @@
+kantundpeterpan@haina-Ubs19.5479:1593976063

avogadro/qtplugins/constraints/constraint.cpp

@@ -14,6 +14,7 @@ namespace Avogadro {
       c_model = model;
       ConstraintType = type;
 
+      //adjusting for 0 indexing
       a = a-1;
       b = b-1;
       c = c-1;
@@ -29,29 +30,29 @@ namespace Avogadro {
           break;
 
         case 5:
-          // AtomUniqueIdA =
+          //AtomA
           Atoms << c_model->c_molecule->atomUniqueId(a);
-          //AtomUniqueIdB =
+          //AtomB
           Atoms << c_model->c_molecule->atomUniqueId(b);
           break;
 
         case 6:
-          //AtomUniqueIdA =
+          //AtomA
           Atoms << c_model->c_molecule->atomUniqueId(a);
-          //AtomUniqueIdB =
+          //AtomB
           Atoms << c_model->c_molecule->atomUniqueId(b);
-          //AtomUniqueIdC =
+          //AtomC
           Atoms << c_model->c_molecule->atomUniqueId(c);
           break;
 
         case 7:
-          //AtomUniqueIdA =
+          //AtomA
           Atoms << c_model->c_molecule->atomUniqueId(a);
-          //AtomUniqueIdB =
+          //AtomB
           Atoms << c_model->c_molecule->atomUniqueId(b);
-          //AtomUniqueIdC =
+          //AtomC
           Atoms << c_model->c_molecule->atomUniqueId(c);
-          //AtomUniqueIdD =
+          //AtomD
           Atoms << c_model->c_molecule->atomUniqueId(d);
         }
 
@@ -83,7 +84,7 @@ namespace Avogadro {
 
     const Index Constraint::GetConstraintAtomA() const
     {
-      if (Atoms.size() >= 1)
+      if (Atoms.size() >= 1) //returned for all constraint types
         {
           return c_model->c_molecule->atomByUniqueId(Atoms[0]).index()+1;
         }
@@ -95,7 +96,7 @@ namespace Avogadro {
 
     const Index Constraint::GetConstraintAtomB() const
     {
-      if (Atoms.size() >= 2)
+      if (Atoms.size() >= 2) //distance, angle and torsion constraints
         {
           return c_model->c_molecule->atomByUniqueId(Atoms[1]).index()+1;
         }
@@ -107,7 +108,7 @@ namespace Avogadro {
 
     const Index Constraint::GetConstraintAtomC() const
     {
-      if (Atoms.size() >= 3)
+      if (Atoms.size() >= 3) //angle and torsion constraints
         {
           return c_model->c_molecule->atomByUniqueId(Atoms[2]).index()+1;
         }
@@ -119,7 +120,7 @@ namespace Avogadro {
 
     const Index Constraint::GetConstraintAtomD() const
     {
-      if (Atoms.size() >= 4)
+      if (Atoms.size() >= 4) //torsion constraints only
         {
           return c_model->c_molecule->atomByUniqueId(Atoms[3]).index()+1;
         }
@@ -164,4 +165,4 @@ namespace Avogadro {
       return ConstraintJ;
     }
   } //namespace QtPlugins
-}  //namespace Avogadroe
+}  //namespace Avogadro

avogadro/qtplugins/constraints/constraint.h

@@ -1,7 +1,7 @@
 #include <QtCore>
 #include <QJsonObject>
 #include <QList>
-//#include <avogadro/core/atom.h>
+
 #include <avogadro/qtgui/molecule.h>
 #include "constraintsmodel.h"
 
@@ -17,10 +17,9 @@ namespace Avogadro {
     {
     public:
       /*
-        Implementation of very simple class for the represenation of constraints.
+        Implementation of simple class for the represenation of constraints.
 
-        At the moment it stores rather naively just some numbers. The ConstraintType
-        has the following mapping (reflected in the ConstraintDialog combobox):
+        The ConstraintType has the following mapping (reflected in the ConstraintDialog combobox):
 
         0: Ignore Atom
         1: Fix Atom
@@ -29,19 +28,13 @@ namespace Avogadro {
         4: Fix Atom Z
         5: Distance
         6: Angle
-        7: Torsion angle
-
-        A more sophisticated way would probably be to store pointers to the respective
-        atoms of the molecule and extend the Atom class by something like :
-
-        void Atom::setConstrained()
-        bool Atom::isConstrained()
+        7: Torsion
 
-        Connecting the appropriate signals  would enable easy updating of the constraints
-        upon changing the Molecule.
+        This implementation makes use of the UniqueID that is assigned to each Atom upon creation,
+        which can be used to unambigously retrieve the current index of the Atom in molecule.
 
-        This constraint representation has to be translated when passing it to whatever
-        Optimizing/MD/QM code.
+        This constraint representation has to be translated into package specific instructions when
+        passing it to whatever Optimizing/MD/QM code.
 
        */
       explicit Constraint(int ConstraintType,
@@ -54,17 +47,10 @@ namespace Avogadro {
       ~Constraint();
 
       void SetConstraintType(int ConstraintType);
-      //      void SetAtomId(QList<int> atom_ids);
       void SetValue(double Value);
 
       int  GetConstraintType() const;
       double GetConstraintValue() const;
-      /*
-      int GetConstraintAtomA() const;
-      int GetConstraintAtomB() const;
-      int GetConstraintAtomC() const;
-      int GetConstraintAtomD() const;
-      */
 
       const Index GetConstraintAtomA() const;
       const Index GetConstraintAtomB() const;
@@ -74,23 +60,9 @@ namespace Avogadro {
       QJsonObject toJson();
 
       int ConstraintType;
-      /*
-      int AtomIdA;
-      int AtomIdB;
-      int AtomIdC;
-      int AtomIdD;
-      */
-
-      /*
-      Core::Atom* AtomA = nullptr;
-      Core::Atom* AtomB = nullptr;
-      Core::Atom* AtomC = nullptr;
-      Core::Atom* AtomD = nullptr;
-      */
-
-      QList<Index> Atoms;
       double ConstraintValue;
 
+      QList<Index> Atoms;
       ConstraintsModel* c_model = nullptr;
     };    
   }

avogadro/qtplugins/constraints/constraintsdialog.cpp

@@ -1,20 +1,20 @@
 #include "constraintsdialog.h"
 #include "ui_constraintsdialog.h"
+
 #include <QPushButton>
 #include <QButtonGroup>
 #include <QDebug>
 #include <QTextStream>
 
+using Avogadro::QtGui::Molecule;
+
 //#include <QFileDialog>
 //#include <QFile>
 //#include <QString>
 //#include <QMessageBox>
 //#include <string>
 
 namespace Avogadro {
-  //  namespace QtGui{
-  //              class Molecule;
-  //  }
   namespace QtPlugins {
     ConstraintsDialog::ConstraintsDialog(ConstraintsExtension* plugin,
                                          QWidget* parent_,
@@ -28,19 +28,64 @@ namespace Avogadro {
       connect( ui->ConstraintsAdd, SIGNAL( clicked() ), this, SLOT( addConstraint() ));
       connect( ui->ConstraintsDelete, SIGNAL( clicked() ), this, SLOT( deleteConstraint() ));
       connect( ui->ConstraintsDeleteAll, SIGNAL( clicked() ), this, SLOT( deleteAllConstraints() ));
-
+      //      connect( ui->HighlightButton, SIGNAL( clicked() ), this, SLOT( highlightSelected()));
+      connect( ui->checkHighlight, SIGNAL( stateChanged(int)), this, SLOT( connectHighlight(int)));
     }
 
     ConstraintsDialog::~ConstraintsDialog()
     {
       delete ui;
     }
 
+    void ConstraintsDialog::connectHighlight(int state)
+    {
+      if (state)
+        {
+          connect(ui->ConstraintsTableView->selectionModel(),
+                  SIGNAL( selectionChanged(QItemSelection, QItemSelection)),
+                  this, SLOT (highlightSelected()));
+        }
+      else
+        {
+          disconnect(ui->ConstraintsTableView->selectionModel(),
+                     SIGNAL( selectionChanged(QItemSelection, QItemSelection)),
+                     this, SLOT (highlightSelected()));
+        }
+    }
+
+    void ConstraintsDialog::highlightSelected()
+    {// check if highlighting requestd
+      if (ui->checkHighlight->checkState())
+        {//clear all previous selections
+          for (int i = 0; i < m_plugin->m_molecule->atomCount(); ++i)
+            {
+              m_plugin->m_molecule->atom(i).setSelected(false);
+            }
+          // get currently selected constraint
+          QModelIndex idx = ui->ConstraintsTableView->selectionModel()->currentIndex();
+          // extract constraint from ConstraintModel
+          QtPlugins::Constraint* c = &m_plugin->m_molecule->constraints->ConstraintsList[idx.row()];
+          // iterate over involved uniqueAtomIDs
+          for (int i = 0; i < c->Atoms.size(); i++)
+            {
+              // get atom by uniqueID and set selected
+              m_plugin->m_molecule->atomByUniqueId(c->Atoms[i]).setSelected(true);
+              qDebug() << "Set selected";
+            }
+          m_plugin->m_molecule->emitChanged(Molecule::Atoms);
+        }
+    }
+
     void ConstraintsDialog::setModel()
     {
       ui->ConstraintsTableView->setModel(m_plugin->m_molecule->constraints);
       connect( m_plugin->m_molecule, SIGNAL( changed(unsigned int)),
                m_plugin->m_molecule->constraints, SLOT (emitDataChanged()));
+      /*
+      connect( ui->ConstraintsTableView, SIGNAL( selectionChanged(const QItemSelection &selected,
+                                                                  const QItemSelection &deselected)),
+               this, SLOT(highlightSelected()));
+      */
     }
 
     void ConstraintsDialog::acceptConstraints()
@@ -58,13 +103,15 @@ namespace Avogadro {
 
     void ConstraintsDialog::addConstraint()
     {
+      //Parsing user inptu
       int type = ui->comboType->currentIndex();
       double value = ui->editValue->value();
       int AtomIdA = ui->editA->value();
       int AtomIdB = ui->editB->value();
       int AtomIdC = ui->editC->value();
       int AtomIdD = ui->editD->value();
 
+      //adding the constraint to the molecule's CosntraintsModel
       m_plugin->m_molecule->constraints->addConstraint(type,
                                                        AtomIdA,
                                                        AtomIdB,

avogadro/qtplugins/constraints/constraintsdialog.h

@@ -30,10 +30,13 @@ namespace Avogadro {
       void addConstraint();
       void deleteConstraint();
       void deleteAllConstraints();
+      void highlightSelected();
+      void connectHighlight(int state);
 
     private:
       Ui::ConstraintsDialog* ui;
       ConstraintsExtension* m_plugin;
+
     };
   }
 }