find dissolve node to generate kernel

Author: RobBuchananCompPhys

src/nodes/atomicMC/process.cpp

@@ -8,6 +8,7 @@
 #include "main/dissolve.h"
 #include "math/mathFunc.h"
 #include "nodes/atomicMC/atomicMC.h"
+#include "nodes/dissolve.h"
 
 // Run main processing
 NodeConstants::ProcessResult AtomicMCNode::process()
@@ -30,8 +31,11 @@ NodeConstants::ProcessResult AtomicMCNode::process()
     message("Target acceptance rate is {}.\n", targetAcceptanceRate);
     message("\n");
 
-    auto kernel =
-        KernelProducer::energyKernel(targetConfiguration_, dissolve().potentialMap(), dissolve().pairPotentialRange());
+    // Prepare for energy calculation, generate kernel
+    auto dissolveNode = parentGraph()->node("Dissolve");
+    auto kernel = static_cast<DissolveGraph*>(dissolveNode)->prepareEnergyCalculation(targetConfiguration_);
+
+    targetConfiguration_->updateCells(kernel.get()->potentialMap().range());
 
     auto nAttempts = 0, nAccepted = 0;
     bool accept;

src/nodes/insert.cpp

@@ -200,17 +200,6 @@ NodeConstants::ProcessResult InsertNode::process()
         }
     }
 
-    // Prepare for energy calculation, generate kernel
-    std::vector<std::shared_ptr<AtomType>> atomTypes;
-    auto atomTypePop = species_->atomTypePopulations();
-    atomTypes.reserve(atomTypePop.size());
-    for (const auto &at : atomTypePop)
-        atomTypes.push_back(std::make_shared<AtomType>(at.first->Z(), at.first->name()));
-
-    auto kernel = DissolveGraph::prepareEnergyCalculation(dissolve(), {}, configuration_);
-
-    configuration_->updateCells(kernel.get()->potentialMap().range());
-
     Messenger::print("[InsertRandom] New box density is {:e} atoms/Angstrom**3 ({} g/cm3).\n",
                      configuration_->atomicDensity().value_or(0.0), configuration_->chemicalDensity().value_or(0.0));