feat: adjust potential range against box geometry dialog

src/gui/configurationTab.cpp

@@ -220,6 +220,9 @@ void ConfigurationTab::on_GenerateButton_clicked(bool checked)
     // Clear the messages
     dissolveWindow_->clearMessages();
 
+    // Check pair potential range against box geometries
+    dissolveWindow_->checkPairPotentialRange();
+
     // Make sure the potential map is up to date
     dissolve_.updatePairPotentials();
 

src/gui/gui.cpp

@@ -458,3 +458,37 @@ void DissolveWindow::statusLabelLinkClicked(const QString &link)
     if (DissolveSys::sameString(link.toStdString(), "Messages"))
         ui_.MainTabs->setCurrentIndex(0);
 }
+
+/*
+ * Check functions
+ */
+
+// Checks pair potential range against all present box geometries
+void DissolveWindow::checkPairPotentialRange(QWidget *parent)
+{
+
+    std::optional<double> radius;
+
+    // Return smallest inscribed sphere radius if less than current pair potential range
+    for (const auto &config : dissolve_.coreData().configurations())
+    {
+
+        if (config->box()->inscribedSphereRadius() < radius.value_or(dissolve_.pairPotentialRange()))
+        {
+
+            radius = config->box()->inscribedSphereRadius();
+        }
+    }
+
+    // Prompt to auto-adjust
+    if (radius.has_value())
+    {
+
+        if (QMessageBox::question(parent, "Warning!",
+                                  QString("Maximum pair potential range exceeds smallest allowed by current Configurations! "
+                                          "Adjust pair potential range to %1?")
+                                      .arg(radius.value()),
+                                  QMessageBox::Yes | QMessageBox::No, QMessageBox::Yes) == QMessageBox::Yes)
+            dissolve_.setPairPotentialRange(radius.value());
+    }
+}

src/gui/gui.h

@@ -254,4 +254,11 @@ class DissolveWindow : public QMainWindow
     Q_SIGNALS:
     void iterate(int);
     void stopIterating();
+
+    /*
+     * Checks
+     */
+    public:
+    // Checks pair potential range against all present box geometries
+    void checkPairPotentialRange(QWidget *parent = nullptr);
 };

src/gui/gui_simulation.cpp

@@ -51,6 +51,9 @@ void DissolveWindow::setupIteration(int count)
     // Clear the messages tab
     clearMessages();
 
+    // Check if pair potential range is too large for configuration box, ask to auto adjust if so
+    checkPairPotentialRange();
+
     // Prepare the simulation
     if (!dissolve_.prepare())
     {

src/gui/menu_configuration.cpp

@@ -80,6 +80,9 @@ void DissolveWindow::on_ConfigurationCreateAction_triggered(bool checked)
         fullUpdate();
 
         ui_.MainTabs->setCurrentTab(newConfig);
+
+        // Check pair potential range against box geometry
+        checkPairPotentialRange();
     }
 }