feat: adjust potential range against box geometry dialog

src/gui/CMakeLists.txt

@@ -110,6 +110,8 @@ add_library(
   intramolecularTermsDialog.ui
   modifyChargesDialog.cpp
   modifyChargesDialog.h
+  pairPotentialCheckDialog.cpp
+  pairPotentialCheckDialog.h
   selectAtomTypeDialog.cpp
   selectAtomTypeDialog.h
   selectAtomTypeDialog.ui

src/gui/gui_simulation.cpp

@@ -3,6 +3,7 @@
 
 #include "gui/gui.h"
 #include "main/dissolve.h"
+#include "gui/pairPotentialCheckDialog.h"
 #include <QMessageBox>
 
 // Clear all module data
@@ -51,6 +52,16 @@ 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
+    if (PairPotentialCheck::checkPairPotential(dissolve_.coreData().configurations(), dissolve_.pairPotentialRange())) {
+
+        if (PairPotentialCheck::displayPairPotentialWarning()) {
+
+            dissolve_.setPairPotentialRange(PairPotentialCheck::radius);
+            Messenger::print("Pair potential range updated to {}", PairPotentialCheck::radius);
+        }
+    }
+
     // Prepare the simulation
     if (!dissolve_.prepare())
     {

src/gui/pairPotentialCheckDialog.cpp

@@ -0,0 +1,43 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "pairPotentialCheckDialog.h"
+
+double PairPotentialCheck::radius = 0.0;
+QMessageBox::StandardButton PairPotentialCheck::reply;
+
+// Retrieve the inscribed sphere radius for all configuration boxes find the smallest
+// Compare smallest radius to pair potential range, return radius if smaller
+
+double PairPotentialCheck::checkPairPotential(std::vector<std::unique_ptr<Configuration>>& currentConfigs, double pairPotentialRange) {
+
+    radius = pairPotentialRange;
+
+    for (const auto& config : currentConfigs) {
+
+        if (config->box()->inscribedSphereRadius() < radius) {
+
+            radius = config->box()->inscribedSphereRadius();
+        }
+    }
+
+    if (radius == pairPotentialRange)
+        return 0;
+    else 
+        return radius;
+
+}
+
+// Prompt the user for automatic adjustment, return the choice as true/false
+
+bool PairPotentialCheck::displayPairPotentialWarning(QWidget *parent) {
+
+    reply = QMessageBox::question(parent, "Warning!", QString("Maximum pair potential range exceeds smallest box inradius! Adjust pair potential range to %1? and run?").arg(radius),
+                                    QMessageBox::Yes | QMessageBox::No, QMessageBox::Yes);
+
+    if (reply == QMessageBox::Yes)
+        return true;
+    else 
+        return false;
+
+}

src/gui/pairPotentialCheckDialog.h

@@ -0,0 +1,25 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "classes/coreData.h"
+#include "classes/configuration.h"
+#include "classes/box.h"
+#include <QMessageBox>
+
+class PairPotentialCheck {
+
+    public: 
+
+        static double checkPairPotential(std::vector<std::unique_ptr<Configuration>>& currentConfigs, double pairPotentialRange);
+        static bool displayPairPotentialWarning(QWidget *parent = nullptr);
+
+        static double radius;
+
+    private:
+
+        static QMessageBox::StandardButton reply;
+
+
+};