feat: Add Buckingham potential and Guassian FD

src/classes/pairPotential.cpp

@@ -137,8 +137,14 @@ std::string_view PairPotential::nameI() const { return nameI_; }
 // Return name for second source parameters
 std::string_view PairPotential::nameJ() const { return nameJ_; };
 
+// Set interaction potential
+bool PairPotential::setInteractionPotential(Functions1D::Form form, std::string_view parameters)
+{
+    return interactionPotential_.setFormAndParameters(form, parameters) &&
+           potentialFunction_.setFormAndParameters(form, interactionPotential_.parameters());
+}
+
 // Return interaction potential
-InteractionPotential<Functions1D> &PairPotential::interactionPotential() { return interactionPotential_; }
 const InteractionPotential<Functions1D> &PairPotential::interactionPotential() const { return interactionPotential_; }
 
 // Set charge I
@@ -256,7 +262,7 @@ bool PairPotential::tabulate(double maxR, double delta)
 
     // Initialise original and additional potential arrays, and calculate original potential
     uOriginal_.initialise(nPoints_);
-    calculateUOriginal(false);
+    calculateUOriginal();
 
     // Set additional potential to zero and update full potential
     uAdditional_ = uOriginal_;
@@ -279,8 +285,8 @@ double PairPotential::range() const { return range_; }
 // Return spacing between points
 double PairPotential::delta() const { return delta_; }
 
-// (Re)generate potential from current parameters
-void PairPotential::calculateUOriginal(bool recalculateUFull)
+// Calculate original potential from current parameters
+void PairPotential::calculateUOriginal()
 {
     // Loop over points
     for (auto n = 1; n < nPoints_; ++n)
@@ -298,10 +304,6 @@ void PairPotential::calculateUOriginal(bool recalculateUFull)
 
     // Since the first point (at zero) risks being a nan, set it to ten times the second point instead
     uOriginal_.value(0) = 10.0 * uOriginal_.value(1);
-
-    // Update full potential (if not the first generation of the potential)
-    if (recalculateUFull)
-        calculateUFull();
 }
 
 // Return potential at specified r

src/classes/pairPotential.h

@@ -98,8 +98,9 @@ class PairPotential
     std::string_view nameI() const;
     // Return name for second source parameters
     std::string_view nameJ() const;
+    // Set interaction potential
+    bool setInteractionPotential(Functions1D::Form form, std::string_view parameters);
     // Return interaction potential
-    InteractionPotential<Functions1D> &interactionPotential();
     const InteractionPotential<Functions1D> &interactionPotential() const;
     // Set charge I
     void setChargeI(double value);
@@ -154,8 +155,8 @@ class PairPotential
     double range() const;
     // Return spacing between points
     double delta() const;
-    // (Re)generate original potential (uOriginal) from current parameters
-    void calculateUOriginal(bool recalculateUFull = true);
+    // Calculate original potential (uOriginal) from current parameters
+    void calculateUOriginal();
     // Return potential at specified r
     double energy(double r);
     // Return analytic potential at specified r, including Coulomb term from local atomtype charges

src/classes/shortRangeFunctions.cpp

@@ -9,7 +9,8 @@ EnumOptions<ShortRangeFunctions::Form> ShortRangeFunctions::forms()
     return EnumOptions<ShortRangeFunctions::Form>("ShortRangeType",
                                                   {{ShortRangeFunctions::Form::None, "None"},
                                                    {ShortRangeFunctions::Form::LennardJones, "LJ", 2, 2},
-                                                   {ShortRangeFunctions::Form::LennardJonesGeometric, "LJGeometric", 2, 2}});
+                                                   {ShortRangeFunctions::Form::LennardJonesGeometric, "LJGeometric", 2, 2},
+                                                   {ShortRangeFunctions::Form::Buckingham, "Buckingham", 3, 3}});
 }
 
 // Return parameters for specified form
@@ -18,7 +19,8 @@ const std::vector<std::string> &ShortRangeFunctions::parameters(Form form)
     static std::map<ShortRangeFunctions::Form, std::vector<std::string>> params_ = {
         {ShortRangeFunctions::Form::None, {}},
         {ShortRangeFunctions::Form::LennardJones, {"epsilon", "sigma"}},
-        {ShortRangeFunctions::Form::LennardJonesGeometric, {"epsilon", "sigma"}}};
+        {ShortRangeFunctions::Form::LennardJonesGeometric, {"epsilon", "sigma"}},
+        {ShortRangeFunctions::Form::Buckingham, {"A", "B", "C"}}};
     return params_[form];
 }
 
@@ -62,6 +64,12 @@ InteractionPotential<Functions1D> ShortRangeFunctions::combine(const Interaction
                  */
                 return {Functions1D::Form::LennardJones126,
                         {sqrt(srI.parameters()[0] * srJ.parameters()[0]), sqrt(srI.parameters()[1] * srJ.parameters()[1])}};
+            case (Form::Buckingham):
+                /*
+
+                */
+                return {Functions1D::Form::Buckingham};
+
                 break;
             default:
                 throw(std::runtime_error(

src/classes/shortRangeFunctions.h

@@ -14,9 +14,10 @@ class ShortRangeFunctions
     public:
     enum class Form
     {
-        None,                 /* No short-range dispersive forces */
-        LennardJones,         /* Lennard-Jones 12-6 form with Lorentz-Berthelot combination rules */
-        LennardJonesGeometric /* Lennard-Jones 12-6 form with Geometric combination rules */
+        None,                  /* No short-range dispersive forces */
+        LennardJones,          /* Lennard-Jones 12-6 form with Lorentz-Berthelot combination rules */
+        LennardJonesGeometric, /* Lennard-Jones 12-6 form with Geometric combination rules */
+        Buckingham             /* Buckingham form */
     };
     // Return enum options for form
     static EnumOptions<Form> forms();

src/gui/forcefieldTab.cpp

@@ -135,11 +135,13 @@ ForcefieldTab::ForcefieldTab(DissolveWindow *dissolveWindow, Dissolve &dissolve,
         new ComboListDelegate(this, new ComboEnumOptionsItems<PairPotentialOverride::PairPotentialOverrideType>(
                                         PairPotentialOverride::pairPotentialOverrideTypes())));
     ui_.OverridesTable->setItemDelegateForColumn(
-        PairPotentialOverrideModel::ColumnData::ShortRangeForm,
-        new ComboListDelegate(this, new ComboEnumOptionsItems<ShortRangeFunctions::Form>(ShortRangeFunctions::forms())));
+        PairPotentialOverrideModel::ColumnData::Form,
+        new ComboListDelegate(this, new ComboEnumOptionsItems<Functions1D::Form>(Functions1D::forms())));
+    ui_.OverridesTable->setModel(&pairPotentialOverrideModel_);
     connect(&pairPotentialOverrideModel_, SIGNAL(dataChanged(const QModelIndex &, const QModelIndex &, const QVector<int> &)),
             this, SLOT(overrideDataChanged(const QModelIndex &, const QModelIndex &, const QVector<int> &)));
-    ui_.OverridesTable->setModel(&pairPotentialOverrideModel_);
+    connect(ui_.OverridesTable->selectionModel(), SIGNAL(selectionChanged(const QItemSelection &, const QItemSelection &)),
+            this, SLOT(overrideSelectionChanged(const QItemSelection &, const QItemSelection &)));
 }
 
 /*
@@ -460,20 +462,36 @@ void ForcefieldTab::pairPotentialSelectionChanged(const QItemSelection &current,
     ui_.PairPotentialsPlotWidget->dataViewer()->createRenderable<RenderableData1D>(
         pp->uFull(), fmt::format("Energy {}-{}", pp->nameI(), pp->nameJ()));
     ui_.PairPotentialsPlotWidget->dataViewer()
-        ->createRenderable<RenderableData1D>(pp->dUFull(), fmt::format("Force {}-{}", pp->nameI(), pp->nameJ()))
+        ->createRenderable<RenderableData1D>(pp->dUFull(), fmt::format("Derivative {}-{}", pp->nameI(), pp->nameJ()))
         ->setColour(StockColours::RedStockColour);
 }
 
 /*
  * Pair Potential Overrides
  */
 
-// Pair Potential Overrides
-void ForcefieldTab::on_OverrideAddButton_clicked(bool checked) {}
+void ForcefieldTab::on_OverrideAddButton_clicked(bool checked)
+{
+    pairPotentialOverrideModel_.insertRows(dissolve_.coreData().pairPotentialOverrides().size(), 1);
+}
 
-void ForcefieldTab::on_OverrideRemoveButton_clicked(bool checked) {}
+void ForcefieldTab::on_OverrideRemoveButton_clicked(bool checked)
+{
+    auto row = ui_.OverridesTable->currentIndex().row();
+    if (row == -1)
+        return;
 
-void ForcefieldTab::on_OverrideDuplicateButton_clicked(bool checked) {}
+    pairPotentialOverrideModel_.removeRows(row, 1);
+}
+
+void ForcefieldTab::on_OverrideDuplicateButton_clicked(bool checked)
+{
+    auto row = ui_.OverridesTable->currentIndex().row();
+    if (row == -1)
+        return;
+
+    pairPotentialOverrideModel_.duplicateRow(row);
+}
 
 void ForcefieldTab::overrideDataChanged(const QModelIndex &current, const QModelIndex &previous, const QVector<int> &)
 {
@@ -483,6 +501,12 @@ void ForcefieldTab::overrideDataChanged(const QModelIndex &current, const QModel
         updatePairPotentials();
 }
 
+void ForcefieldTab::overrideSelectionChanged(const QItemSelection &current, const QItemSelection &previous)
+{
+    ui_.OverrideDuplicateButton->setEnabled(!current.isEmpty());
+    ui_.OverrideRemoveButton->setEnabled(!current.isEmpty());
+}
+
 /*
  * Master Terms
  */

src/gui/forcefieldTab.h

@@ -103,6 +103,7 @@ class ForcefieldTab : public QWidget, public MainTab
     void on_OverrideRemoveButton_clicked(bool checked);
     void on_OverrideDuplicateButton_clicked(bool checked);
     void overrideDataChanged(const QModelIndex &current, const QModelIndex &previous, const QVector<int> &);
+    void overrideSelectionChanged(const QItemSelection &current, const QItemSelection &previous);
     // Master Terms
     void masterBondsDataChanged(const QModelIndex &, const QModelIndex &);
     void masterAnglesDataChanged(const QModelIndex &, const QModelIndex &);

src/gui/models/pairPotentialModel.cpp

@@ -92,7 +92,7 @@ bool PairPotentialModel::setData(const QModelIndex &index, const QVariant &value
             break;
         // Short Range Parameters
         case (5):
-            if (!pair->interactionPotential().parseParameters(value.toString().toStdString()))
+            if (!pair->setInteractionPotential(pair->interactionPotential().form(), value.toString().toStdString()))
                 return false;
             break;
         default:

src/gui/models/pairPotentialOverrideModel.cpp

@@ -24,16 +24,13 @@ int PairPotentialOverrideModel::columnCount(const QModelIndex &parent) const
     return ColumnData::nColumnData;
 }
 
-const PairPotentialOverride *PairPotentialOverrideModel::rawData(const QModelIndex index) const
-{
-    return data_[index.row()].get();
-}
+const PairPotentialOverride *PairPotentialOverrideModel::rawData(int row) const { return data_[row].get(); }
 
-PairPotentialOverride *PairPotentialOverrideModel::rawData(const QModelIndex index) { return data_[index.row()].get(); }
+PairPotentialOverride *PairPotentialOverrideModel::rawData(int row) { return data_[row].get(); }
 
 QVariant PairPotentialOverrideModel::data(const QModelIndex &index, int role) const
 {
-    auto *ppOverride = rawData(index);
+    auto *ppOverride = rawData(index.row());
     if (!ppOverride)
         return {};
 
@@ -47,9 +44,9 @@ QVariant PairPotentialOverrideModel::data(const QModelIndex &index, int role) co
                 return QString::fromStdString(std::string(ppOverride->matchJ()));
             case (ColumnData::OverrideType):
                 return QString::fromStdString(PairPotentialOverride::pairPotentialOverrideTypes().keyword(ppOverride->type()));
-            case (ColumnData::ShortRangeForm):
+            case (ColumnData::Form):
                 return QString::fromStdString(Functions1D::forms().keyword(ppOverride->interactionPotential().form()));
-            case (ColumnData::ShortRangeParameters):
+            case (ColumnData::Parameters):
                 return QString::fromStdString(ppOverride->interactionPotential().parametersAsString());
             default:
                 return {};
@@ -66,7 +63,7 @@ bool PairPotentialOverrideModel::setData(const QModelIndex &index, const QVarian
     if (role != Qt::EditRole)
         return false;
 
-    auto *ppOverride = rawData(index);
+    auto *ppOverride = rawData(index.row());
 
     switch (index.column())
     {
@@ -80,10 +77,10 @@ bool PairPotentialOverrideModel::setData(const QModelIndex &index, const QVarian
             ppOverride->setType(
                 PairPotentialOverride::pairPotentialOverrideTypes().enumeration(value.toString().toStdString()));
             break;
-        case (ColumnData::ShortRangeForm):
+        case (ColumnData::Form):
             ppOverride->interactionPotential().setForm(Functions1D::forms().enumeration(value.toString().toStdString()));
             break;
-        case (ColumnData::ShortRangeParameters):
+        case (ColumnData::Parameters):
             if (!ppOverride->interactionPotential().parseParameters(value.toString().toStdString()))
                 return false;
             break;
@@ -114,9 +111,9 @@ QVariant PairPotentialOverrideModel::headerData(int section, Qt::Orientation ori
             return "Match J";
         case (ColumnData::OverrideType):
             return "Type";
-        case (ColumnData::ShortRangeForm):
+        case (ColumnData::Form):
             return "Form";
-        case (ColumnData::ShortRangeParameters):
+        case (ColumnData::Parameters):
             return "Parameters";
         default:
             return {};
@@ -129,3 +126,39 @@ void PairPotentialOverrideModel::reset()
     beginResetModel();
     endResetModel();
 }
+
+bool PairPotentialOverrideModel::insertRows(int row, int count, const QModelIndex &parent)
+{
+    Q_UNUSED(count);
+    beginInsertRows(parent, row, row);
+    data_.insert(data_.begin() + row, std::make_unique<PairPotentialOverride>());
+    endInsertRows();
+    return true;
+}
+
+bool PairPotentialOverrideModel::removeRows(int row, int count, const QModelIndex &parent)
+{
+    Q_UNUSED(count);
+    if (row >= rowCount() || row < 0)
+    {
+        return false;
+    }
+
+    beginRemoveRows(parent, row, row);
+    data_.erase(data_.begin() + row);
+    endRemoveRows();
+
+    return true;
+}
+
+bool PairPotentialOverrideModel::duplicateRow(int row)
+{
+    auto *override = rawData(row);
+
+    beginInsertRows({}, row, row);
+    data_.insert(data_.begin() + row,
+                 std::make_unique<PairPotentialOverride>(override->matchI(), override->matchJ(), override->type(),
+                                                         override->interactionPotential()));
+    endInsertRows();
+    return true;
+}

src/gui/models/pairPotentialOverrideModel.h

@@ -24,14 +24,14 @@ class PairPotentialOverrideModel : public QAbstractListModel
         MatchI,
         MatchJ,
         OverrideType,
-        ShortRangeForm,
-        ShortRangeParameters,
+        Form,
+        Parameters,
         nColumnData
     };
     PairPotentialOverrideModel(std::vector<std::unique_ptr<PairPotentialOverride>> &data_);
     ~PairPotentialOverrideModel() = default;
-    const PairPotentialOverride *rawData(const QModelIndex index) const;
-    PairPotentialOverride *rawData(const QModelIndex index);
+    const PairPotentialOverride *rawData(int row) const;
+    PairPotentialOverride *rawData(int row);
     // Update the table contents
     void reset();
 
@@ -45,4 +45,7 @@ class PairPotentialOverrideModel : public QAbstractListModel
     bool setData(const QModelIndex &index, const QVariant &value, int role = Qt::EditRole) override;
     Qt::ItemFlags flags(const QModelIndex &index) const override;
     QVariant headerData(int section, Qt::Orientation orientation, int role = Qt::DisplayRole) const override;
+    bool insertRows(int row, int count, const QModelIndex &parent = QModelIndex()) override;
+    bool removeRows(int row, int count, const QModelIndex &parent = QModelIndex()) override;
+    bool duplicateRow(int row);
 };