chore: Remove external potentials

CMakeLists.txt

@@ -293,7 +293,6 @@ set(BASIC_LINK_LIBS
     main
     classes
     kernels
-    potentials
     neta
     analyser
     keywords

src/classes/CMakeLists.txt

@@ -13,7 +13,6 @@ add_library(
   configuration_box.cpp
   configuration_contents.cpp
   configuration_io.cpp
-  configuration_potentials.cpp
   configuration_sites.cpp
   configuration_upkeep.cpp
   configurationAtom.cpp

src/classes/configuration.h

@@ -10,7 +10,6 @@
 #include "classes/configurationAtom.h"
 #include "classes/molecule.h"
 #include "classes/siteStack.h"
-#include "kernels/potentials/base.h"
 #include <map>
 #include <memory>
 #include <vector>
@@ -177,27 +176,6 @@ class Configuration : public Serialisable<const CoreData &>
     // Scale Box, Cells, and Molecule geometric centres according to current size factor
     void applySizeFactor(const EnergyKernel *kernel);
 
-    /*
-     * External Potentials
-     */
-    private:
-    // Defined global potentials
-    std::vector<std::unique_ptr<ExternalPotential>> globalPotentials_;
-    // Defined targeted potentials
-    std::vector<std::unique_ptr<ExternalPotential>> targetedPotentials_;
-
-    public:
-    // Add global potential
-    void addGlobalPotential(std::unique_ptr<ExternalPotential> potential);
-    // Return vector of defined global potentials
-    const std::vector<std::unique_ptr<ExternalPotential>> &globalPotentials() const;
-    // Add targeted potential
-    void addTargetedPotential(std::unique_ptr<ExternalPotential> potential);
-    // Return vector of defined targeted potentials
-    const std::vector<std::unique_ptr<ExternalPotential>> &targetedPotentials() const;
-    // Link targeted potentials to atoms
-    void linkTargetedPotentials();
-
     /*
      * Upkeep
      */

src/classes/configurationAtom.cpp

@@ -42,19 +42,3 @@ SpeciesAtom::ScaledInteractionDefinition ConfigurationAtom::scaling(const Config
 
     return speciesAtom_->scaling(j->speciesAtom());
 }
-
-/*
- * Targeted Potentials
- */
-
-// Add targeted potential to this atom
-void ConfigurationAtom::addTargetedPotential(const ExternalPotential *potential)
-{
-    targetedPotentials_.emplace_back(potential);
-}
-
-// Clear all targeted potentials from this Atom
-void ConfigurationAtom::clearTargetedPotentials() { targetedPotentials_.clear(); }
-
-// Return list of targeted potentials for this atom
-const std::vector<const ExternalPotential *> &ConfigurationAtom::targetedPotentials() const { return targetedPotentials_; }

src/classes/configurationAtom.h

@@ -6,7 +6,6 @@
 #include "classes/atom.h"
 #include "classes/speciesAtom.h"
 #include "classes/speciesBond.h"
-#include "kernels/potentials/base.h"
 #include <memory>
 #include <vector>
 
@@ -48,19 +47,4 @@ class ConfigurationAtom : public Atom<SpeciesBond>
     public:
     // Return scaling type and factors (electrostatic, van der Waals) to employ with specified Atom
     SpeciesAtom::ScaledInteractionDefinition scaling(const ConfigurationAtom *j) const;
-
-    /*
-     * Targeted External Potentials
-     */
-    private:
-    // Vector of targeted potentials affecting this atom
-    std::vector<const ExternalPotential *> targetedPotentials_;
-
-    public:
-    // Add targeted potential to this atom
-    void addTargetedPotential(const ExternalPotential *potential);
-    // Clear all targeted potentials from this Atom
-    void clearTargetedPotentials();
-    // Return list of targeted potentials for this atom
-    const std::vector<const ExternalPotential *> &targetedPotentials() const;
 };

src/classes/configuration_contents.cpp

@@ -41,8 +41,6 @@ void Configuration::empty()
     atoms_.clear();
     appliedSizeFactor_ = std::nullopt;
     speciesPopulations_.clear();
-    globalPotentials_.clear();
-    targetedPotentials_.clear();
     cells_.clear();
 
     ++version_;

src/classes/configuration_io.cpp

@@ -8,7 +8,6 @@
 #include "classes/coreData.h"
 #include "classes/pairPotential.h"
 #include "classes/species.h"
-#include "kernels/potentials/producer.h"
 #include <algorithm>
 
 // Write through specified LineParser
@@ -62,24 +61,6 @@ bool Configuration::serialise(LineParser &parser) const
             return false;
     }
 
-    // If there are no defined external potentials we are done
-    if (globalPotentials_.empty() && targetedPotentials_.empty())
-        return true;
-
-    // Write global potentials
-    if (!parser.writeLineF("{}  # nGlobalPotentials\n", globalPotentials_.size()))
-        return false;
-    for (auto &pot : globalPotentials_)
-        if (!pot->serialise(parser, ""))
-            return false;
-
-    // Write targeted potentials
-    if (!parser.writeLineF("{}  # nTargetedPotentials\n", targetedPotentials_.size()))
-        return false;
-    for (auto &pot : targetedPotentials_)
-        if (!pot->serialise(parser, ""))
-            return false;
-
     return true;
 }
 
@@ -168,77 +149,5 @@ bool Configuration::deserialise(LineParser &parser, const CoreData &coreData, bo
     if (!hasPotentials)
         return true;
 
-    // Read in global potentials
-    if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-        return false;
-    globalPotentials_.resize(parser.argi(0));
-    for (auto &pot : globalPotentials_)
-    {
-        // First line contains potential type
-        if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-            return false;
-        auto potentialType = ExternalPotentialTypes::isType(parser.argsv(0));
-        if (!potentialType)
-            return Messenger::error("Unrecognised external potential type '{}' found in Configuration '{}' in restart file.\n",
-                                    parser.argsv(0), name());
-
-        // Create new external potential
-        pot = ExternalPotentialProducer::create(*potentialType);
-        if (!pot->deserialise(parser, coreData))
-            return false;
-    }
-
-    // Get atom types present in configuration
-    auto atomTypes = atomTypeVector();
-
-    // Read in targeted potentials
-    if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-        return false;
-    targetedPotentials_.resize(parser.argi(0));
-    for (auto &pot : targetedPotentials_)
-    {
-        // First line contains potential type
-        if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
-            return false;
-        auto potentialType = ExternalPotentialTypes::isType(parser.argsv(0));
-        if (!potentialType)
-            return Messenger::error("Unrecognised external potential type '{}' found in Configuration '{}' in restart file.\n",
-                                    parser.argsv(0), name());
-
-        // Create new external potential
-        pot = ExternalPotentialProducer::create(*potentialType);
-
-        // Additional arguments after the potential type correspond to targets for the potential
-        for (auto n = 1; n < parser.nArgs(); ++n)
-        {
-            // Plain number - corresponds to a specific atom in the configuration
-            if (DissolveSys::isNumber(parser.args(n)))
-            {
-                auto i = parser.argi(n);
-                if (i < 0 || i >= atoms_.size())
-                    Messenger::exception("Atom index {} for targeted potential is out of range.\n", i);
-                pot->addTargetAtomIndex(i);
-            }
-            else if (std::ranges::find_if(atomTypes, [&](const auto at)
-                                          { return DissolveSys::sameString(at->name(), parser.args(n)); }) != atomTypes.end())
-            {
-                auto it = std::ranges::find_if(atomTypes, [&](const auto at)
-                                               { return DissolveSys::sameString(at->name(), parser.args(n)); });
-                pot->addTargetAtomType(*it);
-            }
-            else if (coreData.findSpecies(DissolveSys::niceName(parser.args(n))))
-                pot->addTargetSpecies(coreData.findSpecies(DissolveSys::niceName(parser.args(n))));
-            else
-                Messenger::exception("Unrecognised target '{}' for potential.\n", parser.args(n));
-        }
-
-        // Read in the rest of the potential
-        if (!pot->deserialise(parser, coreData))
-            return false;
-    }
-
-    // Link targeted potentials to atoms
-    linkTargetedPotentials();
-
     return true;
 }

src/gui/models/CMakeLists.txt

@@ -55,7 +55,6 @@ set(models_SRCS
     dissolveModel.cpp
     dissolveModelImageProvider.cpp
     dissolveModelImageProvider.h
-    externalPotentialModel.cpp
     ffSortFilterModel.cpp
     forcefieldModel.cpp
     globalPotentialFilterProxy.cpp