fix: enable atom type and master term remove functionality

src/classes/coreData.cpp

@@ -53,9 +53,11 @@ std::shared_ptr<AtomType> CoreData::addAtomType(Elements::Element Z)
 }
 
 // Remove specified AtomType
-void CoreData::removeAtomType(const std::shared_ptr<AtomType> &at)
+void CoreData::removeAtomType(std::shared_ptr<AtomType> &at)
 {
-    atomTypes_.erase(std::remove(atomTypes_.begin(), atomTypes_.end(), at));
+    removeReferencesTo(at);
+
+    atomTypes_.erase(std::remove(atomTypes_.begin(), atomTypes_.end(), at), atomTypes_.end());
 }
 
 // Return number of AtomTypes in list
@@ -156,6 +158,18 @@ MasterBond &CoreData::addMasterBond(std::string_view name)
     return *masters_.bonds.emplace_back(std::make_shared<MasterBond>(name));
 }
 
+// Remove specified master Bond
+void CoreData::removeMasterBond(const std::shared_ptr<MasterBond> &bond)
+{
+    // Copy data into species-local instance
+    for (auto &species : species_)
+    {
+        species->addBond(bond->indexI(), bond->indexJ());
+    }
+
+    masters_.bonds.erase(std::remove(masters_.bonds.begin(), masters_.bonds.end(), bond), masters_.bonds.end());
+}
+
 // Return number of master Bond parameters in list
 int CoreData::nMasterBonds() const { return masters_.bonds.size(); }
 
@@ -198,6 +212,18 @@ MasterAngle &CoreData::addMasterAngle(std::string_view name)
     return *masters_.angles.emplace_back(std::make_shared<MasterAngle>(name));
 }
 
+// Remove specified master Angle
+void CoreData::removeMasterAngle(const std::shared_ptr<MasterAngle> &angle)
+{
+    // Copy data into species-local instance
+    for (auto &species : species_)
+    {
+        species->addAngle(angle->indexI(), angle->indexJ(), angle->indexK());
+    }
+
+    masters_.angles.erase(std::remove(masters_.angles.begin(), masters_.angles.end(), angle), masters_.angles.end());
+}
+
 // Return number of master Angle parameters in list
 int CoreData::nMasterAngles() const { return masters_.angles.size(); }
 
@@ -240,6 +266,18 @@ MasterTorsion &CoreData::addMasterTorsion(std::string_view name)
     return *masters_.torsions.emplace_back(std::make_shared<MasterTorsion>(name));
 }
 
+// Remove specified MasterTorsion
+void CoreData::removeMasterTorsion(const std::shared_ptr<MasterTorsion> &torsion)
+{
+    // Copy data into species-local instance
+    for (auto &species : species_)
+    {
+        species->addTorsion(torsion->indexI(), torsion->indexJ(), torsion->indexK(), torsion->indexL());
+    }
+
+    masters_.torsions.erase(std::remove(masters_.torsions.begin(), masters_.torsions.end(), torsion), masters_.torsions.end());
+}
+
 // Return number of master Torsion parameters in list
 int CoreData::nMasterTorsions() const { return masters_.torsions.size(); }
 
@@ -282,6 +320,19 @@ MasterImproper &CoreData::addMasterImproper(std::string_view name)
     return *masters_.impropers.emplace_back(std::make_shared<MasterImproper>(name));
 }
 
+// Remove specified master Improper
+void CoreData::removeMasterImproper(const std::shared_ptr<MasterImproper> &improper)
+{
+    // Copy data into species-local instance
+    for (auto &species : species_)
+    {
+        species->addImproper(improper->indexI(), improper->indexJ(), improper->indexK(), improper->indexL());
+    }
+
+    masters_.impropers.erase(std::remove(masters_.impropers.begin(), masters_.impropers.end(), improper),
+                             masters_.impropers.end());
+}
+
 // Return number of master Improper parameters in list
 int CoreData::nMasterImpropers() const { return masters_.impropers.size(); }
 
@@ -677,6 +728,14 @@ template <class O> void objectNoLongerValid(CoreData *coreData, O *object)
             mod->keywords().objectNoLongerValid(object);
 }
 
+template <class P> void objectNoLongerValid(CoreData *coreData, std::shared_ptr<P> object)
+{
+    // Loop over all keyword objects and call their local functions
+    for (auto &layer : coreData->processingLayers())
+        for (auto &mod : layer->modules())
+            mod->keywords().objectNoLongerValid(object);
+}
+
 // Remove all references to the specified data
 void CoreData::removeReferencesTo(Module *data) { objectNoLongerValid(this, data); }
 void CoreData::removeReferencesTo(Isotopologue *data) { objectNoLongerValid(this, data); }
@@ -691,6 +750,7 @@ void CoreData::removeReferencesTo(Species *data)
             cfg->empty();
 }
 void CoreData::removeReferencesTo(SpeciesSite *data) { objectNoLongerValid(this, data); }
+void CoreData::removeReferencesTo(std::shared_ptr<AtomType> data) { objectNoLongerValid(this, data); }
 
 /*
  * Modules

src/classes/coreData.h

@@ -46,7 +46,7 @@ class CoreData
     // Add new AtomType
     std::shared_ptr<AtomType> addAtomType(Elements::Element Z);
     // Remove specified AtomType
-    void removeAtomType(const std::shared_ptr<AtomType> &at);
+    void removeAtomType(std::shared_ptr<AtomType> &at);
     // Return number of AtomTypes in list
     int nAtomTypes() const;
     // Return core AtomTypes list
@@ -114,6 +114,8 @@ class CoreData
     void deserialiseMaster(const SerialisedValue &node);
     // Add new master Bond parameters
     MasterBond &addMasterBond(std::string_view name);
+    // Remove specified master Bond
+    void removeMasterBond(const std::shared_ptr<MasterBond> &bond);
     // Return number of master Bond parameters in list
     int nMasterBonds() const;
     // Return list of master Bond parameters
@@ -124,6 +126,8 @@ class CoreData
     OptionalReferenceWrapper<const MasterBond> getMasterBond(std::string_view name) const;
     // Add new master Angle parameters
     MasterAngle &addMasterAngle(std::string_view name);
+    // Remove specified master Angle
+    void removeMasterAngle(const std::shared_ptr<MasterAngle> &angle);
     // Return number of master Angles parameters in list
     int nMasterAngles() const;
     // Return list of master Angle parameters
@@ -134,6 +138,8 @@ class CoreData
     OptionalReferenceWrapper<const MasterAngle> getMasterAngle(std::string_view name) const;
     // Add new master Torsion parameters
     MasterTorsion &addMasterTorsion(std::string_view name);
+    // Remove specified master Torsion
+    void removeMasterTorsion(const std::shared_ptr<MasterTorsion> &torsion);
     // Return number of master Torsions parameters in list
     int nMasterTorsions() const;
     // Return list of master Torsion parameters
@@ -144,6 +150,8 @@ class CoreData
     OptionalReferenceWrapper<const MasterTorsion> getMasterTorsion(std::string_view name) const;
     // Add new master Improper parameters
     MasterImproper &addMasterImproper(std::string_view name);
+    // Remove specified master Impropers
+    void removeMasterImproper(const std::shared_ptr<MasterImproper> &improper);
     // Return number of master Impropers parameters in list
     int nMasterImpropers() const;
     // Return list of master Improper parameters
@@ -274,4 +282,5 @@ class CoreData
     void removeReferencesTo(Module *data);
     void removeReferencesTo(Species *data);
     void removeReferencesTo(SpeciesSite *data);
+    void removeReferencesTo(std::shared_ptr<AtomType> data);
 };

src/gui/forcefieldTab.cpp

@@ -67,6 +67,15 @@ ForcefieldTab::ForcefieldTab(DissolveWindow *dissolveWindow, Dissolve &dissolve,
             SLOT(masterTorsionsDataChanged(const QModelIndex &, const QModelIndex &)));
     connect(&masterImpropersTableModel_, SIGNAL(dataChanged(const QModelIndex &, const QModelIndex &)), this,
             SLOT(masterImpropersDataChanged(const QModelIndex &, const QModelIndex &)));
+    connect(ui_.MasterBondsTable->selectionModel(), SIGNAL(selectionChanged(const QItemSelection &, const QItemSelection &)),
+            this, SLOT(masterBondsSelectionChanged(const QItemSelection &, const QItemSelection &)));
+    connect(ui_.MasterAnglesTable->selectionModel(), SIGNAL(selectionChanged(const QItemSelection &, const QItemSelection &)),
+            this, SLOT(masterAnglesSelectionChanged(const QItemSelection &, const QItemSelection &)));
+    connect(ui_.MasterTorsionsTable->selectionModel(), SIGNAL(selectionChanged(const QItemSelection &, const QItemSelection &)),
+            this, SLOT(masterTorsionsSelectionChanged(const QItemSelection &, const QItemSelection &)));
+    connect(ui_.MasterImpropersTable->selectionModel(),
+            SIGNAL(selectionChanged(const QItemSelection &, const QItemSelection &)), this,
+            SLOT(masterImpropersSelectionChanged(const QItemSelection &, const QItemSelection &)));
 
     /*
      * Atom Types
@@ -283,10 +292,30 @@ void ForcefieldTab::on_AtomTypeAddButton_clicked(bool checked)
     dissolveWindow_->setModified();
 }
 
-void ForcefieldTab::on_AtomTypeRemoveButton_clicked(bool checked) { Messenger::error("NOT IMPLEMENTED YET.\n"); }
+void ForcefieldTab::on_AtomTypeRemoveButton_clicked(bool checked)
+{
+    auto index = ui_.AtomTypesTable->currentIndex();
+    if (!index.isValid())
+        return;
+
+    // Get selected atomtype
+    auto at = atomTypesModel_.rawData(index);
+    if (!at)
+        return;
+
+    dissolve_.coreData().removeAtomType(at);
+
+    Locker refreshLocker(refreshLock_);
+
+    atomTypesModel_.setData(dissolve_.coreData().atomTypes());
+    ui_.AtomTypesTable->resizeColumnsToContents();
+
+    dissolveWindow_->setModified();
+}
 
 void ForcefieldTab::atomTypeSelectionChanged(const QItemSelection &current, const QItemSelection &previous)
 {
+    ui_.AtomTypeRemoveButton->setEnabled(!current.empty());
     ui_.AtomTypeDuplicateButton->setEnabled(!current.empty());
 }
 
@@ -470,6 +499,26 @@ void ForcefieldTab::masterImpropersDataChanged(const QModelIndex &, const QModel
     dissolveWindow_->setModified();
 }
 
+void ForcefieldTab::masterBondsSelectionChanged(const QItemSelection &current, const QItemSelection &previous)
+{
+    ui_.MasterTermRemoveBondButton->setEnabled(!current.empty());
+}
+
+void ForcefieldTab::masterAnglesSelectionChanged(const QItemSelection &current, const QItemSelection &previous)
+{
+    ui_.MasterTermRemoveAngleButton->setEnabled(!current.empty());
+}
+
+void ForcefieldTab::masterTorsionsSelectionChanged(const QItemSelection &current, const QItemSelection &previous)
+{
+    ui_.MasterTermRemoveTorsionButton->setEnabled(!current.empty());
+}
+
+void ForcefieldTab::masterImpropersSelectionChanged(const QItemSelection &current, const QItemSelection &previous)
+{
+    ui_.MasterTermRemoveImproperButton->setEnabled(!current.empty());
+}
+
 void ForcefieldTab::on_MasterTermAddBondButton_clicked(bool checked)
 {
     dissolve_.coreData().addMasterBond(
@@ -479,7 +528,26 @@ void ForcefieldTab::on_MasterTermAddBondButton_clicked(bool checked)
     dissolveWindow_->setModified();
 }
 
-void ForcefieldTab::on_MasterTermRemoveBondButton_clicked(bool checked) { Messenger::error("NOT IMPLEMENTED YET.\n"); }
+void ForcefieldTab::on_MasterTermRemoveBondButton_clicked(bool checked)
+{
+    auto index = ui_.MasterBondsTable->currentIndex();
+    if (!index.isValid())
+        return;
+
+    // Get selected master bond
+    auto bond = masterBondsTableModel_.rawData(index);
+    if (!bond)
+        return;
+
+    dissolve_.coreData().removeMasterBond(bond);
+
+    Locker refreshLocker(refreshLock_);
+
+    masterBondsTableModel_.setSourceData(dissolve_.coreData().masterBonds());
+    ui_.MasterBondsTable->resizeColumnsToContents();
+
+    dissolveWindow_->setModified();
+}
 
 void ForcefieldTab::on_MasterTermAddAngleButton_clicked(bool checked)
 {
@@ -490,7 +558,26 @@ void ForcefieldTab::on_MasterTermAddAngleButton_clicked(bool checked)
     dissolveWindow_->setModified();
 }
 
-void ForcefieldTab::on_MasterTermRemoveAngleButton_clicked(bool checked) { Messenger::error("NOT IMPLEMENTED YET.\n"); }
+void ForcefieldTab::on_MasterTermRemoveAngleButton_clicked(bool checked)
+{
+    auto index = ui_.MasterAnglesTable->currentIndex();
+    if (!index.isValid())
+        return;
+
+    // Get selected master angle
+    auto angle = masterAnglesTableModel_.rawData(index);
+    if (!angle)
+        return;
+
+    dissolve_.coreData().removeMasterAngle(angle);
+
+    Locker refreshLocker(refreshLock_);
+
+    masterAnglesTableModel_.setSourceData(dissolve_.coreData().masterAngles());
+    ui_.MasterAnglesTable->resizeColumnsToContents();
+
+    dissolveWindow_->setModified();
+}
 
 void ForcefieldTab::on_MasterTermAddTorsionButton_clicked(bool checked)
 {
@@ -501,7 +588,26 @@ void ForcefieldTab::on_MasterTermAddTorsionButton_clicked(bool checked)
     dissolveWindow_->setModified();
 }
 
-void ForcefieldTab::on_MasterTermRemoveTorsionButton_clicked(bool checked) { Messenger::error("NOT IMPLEMENTED YET.\n"); }
+void ForcefieldTab::on_MasterTermRemoveTorsionButton_clicked(bool checked)
+{
+    auto index = ui_.MasterTorsionsTable->currentIndex();
+    if (!index.isValid())
+        return;
+
+    // Get selected master torsion
+    auto torsion = masterTorsionsTableModel_.rawData(index);
+    if (!torsion)
+        return;
+
+    dissolve_.coreData().removeMasterTorsion(torsion);
+
+    Locker refreshLocker(refreshLock_);
+
+    masterTorsionsTableModel_.setSourceData(dissolve_.coreData().masterTorsions());
+    ui_.MasterTorsionsTable->resizeColumnsToContents();
+
+    dissolveWindow_->setModified();
+}
 
 void ForcefieldTab::on_MasterTermAddImproperButton_clicked(bool checked)
 {
@@ -512,4 +618,23 @@ void ForcefieldTab::on_MasterTermAddImproperButton_clicked(bool checked)
     dissolveWindow_->setModified();
 }
 
-void ForcefieldTab::on_MasterTermRemoveImproperButton_clicked(bool checked) { Messenger::error("NOT IMPLEMENTED YET.\n"); }
+void ForcefieldTab::on_MasterTermRemoveImproperButton_clicked(bool checked)
+{
+    auto index = ui_.MasterImpropersTable->currentIndex();
+    if (!index.isValid())
+        return;
+
+    // Get selected master improper
+    auto improper = masterImpropersTableModel_.rawData(index);
+    if (!improper)
+        return;
+
+    dissolve_.coreData().removeMasterImproper(improper);
+
+    Locker refreshLocker(refreshLock_);
+
+    masterImpropersTableModel_.setSourceData(dissolve_.coreData().masterImpropers());
+    ui_.MasterImpropersTable->resizeColumnsToContents();
+
+    dissolveWindow_->setModified();
+}

src/gui/forcefieldTab.h

@@ -108,6 +108,10 @@ class ForcefieldTab : public QWidget, public MainTab
     void masterAnglesDataChanged(const QModelIndex &, const QModelIndex &);
     void masterTorsionsDataChanged(const QModelIndex &, const QModelIndex &);
     void masterImpropersDataChanged(const QModelIndex &, const QModelIndex &);
+    void masterBondsSelectionChanged(const QItemSelection &, const QItemSelection &);
+    void masterAnglesSelectionChanged(const QItemSelection &, const QItemSelection &);
+    void masterTorsionsSelectionChanged(const QItemSelection &, const QItemSelection &);
+    void masterImpropersSelectionChanged(const QItemSelection &, const QItemSelection &);
     void on_MasterTermAddBondButton_clicked(bool checked);
     void on_MasterTermRemoveBondButton_clicked(bool checked);
     void on_MasterTermAddAngleButton_clicked(bool checked);

src/gui/models/masterAngleModel.cpp

@@ -94,3 +94,9 @@ bool MasterAngleModel::setTermData(int row, MasterTermModelData::DataType dataTy
 
     return true;
 }
+
+const std::shared_ptr<MasterAngle> &MasterAngleModel::rawData(const QModelIndex &index) const
+{
+    assert(sourceData_);
+    return sourceData_->get()[index.row()];
+}

src/gui/models/masterAngleModel.h

@@ -39,6 +39,7 @@ class MasterAngleModel : public MasterTermModel
     int rowCount(const QModelIndex &parent = QModelIndex()) const override;
     QVariant getTermData(int row, MasterTermModelData::DataType dataType) const override;
     bool setTermData(int row, MasterTermModelData::DataType dataType, const QVariant &value) override;
+    const std::shared_ptr<MasterAngle> &rawData(const QModelIndex &index) const;
 
     private:
     ModelUpdater modelUpdater;

src/gui/models/masterBondModel.cpp

@@ -94,3 +94,9 @@ bool MasterBondModel::setTermData(int row, MasterTermModelData::DataType dataTyp
 
     return true;
 }
+
+const std::shared_ptr<MasterBond> &MasterBondModel::rawData(const QModelIndex &index) const
+{
+    assert(sourceData_);
+    return sourceData_->get()[index.row()];
+}

src/gui/models/masterBondModel.h

@@ -39,6 +39,7 @@ class MasterBondModel : public MasterTermModel
     int rowCount(const QModelIndex &parent = QModelIndex()) const override;
     QVariant getTermData(int row, MasterTermModelData::DataType dataType) const override;
     bool setTermData(int row, MasterTermModelData::DataType dataType, const QVariant &value) override;
+    const std::shared_ptr<MasterBond> &rawData(const QModelIndex &index) const;
 
     private:
     ModelUpdater modelUpdater;