From 61ac62157d60c3fb71307faecf649ff3252211f7 Mon Sep 17 00:00:00 2001
From: Noella Spitz <noella.spitz@gmail.com>
Date: Wed, 27 Mar 2024 15:56:20 +0000
Subject: [PATCH 01/13] Create GUI setInputFilename function to also set the
 working directory.

---
 src/gui/gui.h         |  2 ++
 src/gui/menu_file.cpp | 20 +++++++++++++-------
 2 files changed, 15 insertions(+), 7 deletions(-)

diff --git a/src/gui/gui.h b/src/gui/gui.h
index 5447e10909..29cc52b908 100644
--- a/src/gui/gui.h
+++ b/src/gui/gui.h
@@ -126,6 +126,8 @@ class DissolveWindow : public QMainWindow
     const int recentFileLimit_;
 
     private:
+    // Set the input file path
+    void setInputFilename(const QString filename);
     // Check whether current input needs to be saved and, if so, if it saved successfully
     bool checkSaveCurrentInput();
     // Clear all data and start new simulation afresh
diff --git a/src/gui/menu_file.cpp b/src/gui/menu_file.cpp
index cc598a2d32..54326e6cbc 100644
--- a/src/gui/menu_file.cpp
+++ b/src/gui/menu_file.cpp
@@ -7,6 +7,15 @@
 #include <QMessageBox>
 #include <QSettings>
 
+// Set the input filename and the working directory of dissolve
+void DissolveWindow::setInputFilename(const QString filename)
+{
+    QFileInfo inputFileInfo(filename);
+    QDir::setCurrent(inputFileInfo.absoluteDir().absolutePath());
+
+    dissolve_.setInputFilename(qPrintable(filename));
+}
+
 // Check whether current input needs to be saved and, if so, if it saved successfully
 bool DissolveWindow::checkSaveCurrentInput()
 {
@@ -32,7 +41,7 @@ bool DissolveWindow::checkSaveCurrentInput()
                 if (newFile.isEmpty())
                     return false;
 
-                dissolve_.setInputFilename(qPrintable(newFile));
+                setInputFilename(newFile);
             }
 
             // Save the file
@@ -243,7 +252,7 @@ void DissolveWindow::on_FileSaveAction_triggered(bool checked)
         if (newFile.isEmpty())
             return;
 
-        dissolve_.setInputFilename(qPrintable(newFile));
+        setInputFilename(newFile);
 
         addRecentFile(newFile);
     }
@@ -270,17 +279,14 @@ void DissolveWindow::on_FileSaveAsAction_triggered(bool checked)
     if (newFile.isEmpty())
         return;
 
-    dissolve_.setInputFilename(qPrintable(newFile));
-
     // Attempt to save the file
-    if (!dissolve_.saveInput(dissolve_.inputFilename()))
+    if (!dissolve_.saveInput(qPrintable(newFile)))
         return;
 
     modified_ = false;
 
     // Update the current working directory to be local to the new input file
-    QFileInfo inputFileInfo(newFile);
-    QDir::setCurrent(inputFileInfo.absoluteDir().absolutePath());
+    setInputFilename(newFile);
 
     addRecentFile(newFile);
 

From 5c18e7033cb9111493e21340c16947dd7c9b7357 Mon Sep 17 00:00:00 2001
From: Adam Washington <adam.washington@stfc.ac.uk>
Date: Tue, 27 Feb 2024 09:05:41 +0000
Subject: [PATCH 02/13] 1806 faster combinations (#1807)

Co-authored-by: Tristan Youngs <tristan.youngs@stfc.ac.uk>
---
 flake.nix                        |  1 -
 src/math/CMakeLists.txt          |  2 ++
 src/math/combinations.cpp        | 55 +++++++++++---------------------
 src/math/combinations.h          | 13 ++------
 src/math/polynomial.cpp          | 19 +++++++++++
 src/math/polynomial.h            | 16 ++++++++++
 src/modules/energy/functions.cpp |  2 +-
 src/modules/gr/functions.cpp     |  2 +-
 src/templates/polynomial.cpp     |  7 ++++
 tests/math/CMakeLists.txt        |  1 +
 tests/math/combinations.cpp      | 15 +++++----
 tests/math/polynomial.cpp        | 36 +++++++++++++++++++++
 12 files changed, 112 insertions(+), 57 deletions(-)
 create mode 100644 src/math/polynomial.cpp
 create mode 100644 src/math/polynomial.h
 create mode 100644 src/templates/polynomial.cpp
 create mode 100644 tests/math/polynomial.cpp

diff --git a/flake.nix b/flake.nix
index 96c685e495..aed54999b0 100644
--- a/flake.nix
+++ b/flake.nix
@@ -149,7 +149,6 @@
 
               (onedpl pkgs)
 
-              busybox
               ccache
               ccls
               cmakeWithGui
diff --git a/src/math/CMakeLists.txt b/src/math/CMakeLists.txt
index 9dc000f853..3e6d148721 100644
--- a/src/math/CMakeLists.txt
+++ b/src/math/CMakeLists.txt
@@ -25,6 +25,7 @@ add_library(
   mc.cpp
   praxis.cpp
   poissonFit.cpp
+  polynomial.cpp
   range.cpp
   regression.cpp
   sampledData1D.cpp
@@ -62,6 +63,7 @@ add_library(
   matrix3.h
   matrix4.h
   mc.h
+  polynomial.h
   poissonFit.h
   praxis.h
   range.h
diff --git a/src/math/combinations.cpp b/src/math/combinations.cpp
index 4e371dd36d..d87489c1ff 100644
--- a/src/math/combinations.cpp
+++ b/src/math/combinations.cpp
@@ -2,49 +2,30 @@
 // Copyright (c) 2024 Team Dissolve and contributors
 
 #include "math/combinations.h"
+#include "math/polynomial.h"
+#include <cmath>
 
 std::pair<int, int> Combinations::nthCombination(int n) const
 {
-    auto [a2, remainder] = getCoefficent(n, 2);
-    auto [a1, remainder_a1] = getCoefficent(remainder, 1);
-    return {a1, a2};
-}
+    /*
+      If we let N_ be the number of items being combined and n be the
+      index of the pair {x, y}.  The smallest value of n for and value
+      of i is given by the relation:
 
-int Combinations::nChooseK(int n, int k) const
-{
-    // Function n choose k specialised for either k = 1 or k = 2
-    switch (k)
-    {
-        case 1:
-            return n;
-        case 2:
-            return (n * (n - 1)) >> 1;
-        default:
-            return -1;
-    }
-}
+      -½x² + (N_ -½1)x = n
 
-Combinations::NthCombination Combinations::getCoefficent(int N, int k) const
-{
+      By the quadratic formula, we can solve for i for a given n.  The
+      floor of that value is the x value for our pair and, by plugging
+      it ack into the relation, we can find the offset for the y value
+      as well.
+     */
+    Quadratic relation(-0.5, N_ - 0.5, -n);
 
-    auto at = k - 1;
-    auto nCt = 0;
-    if (nCt >= N)
-        return {at, N - nCt};
+    auto roots = relation.roots();
+    auto x = std::floor(relation.roots().second);
+    auto y = x + 1 - relation.at(x);
 
-    auto atPrev = at;
-    auto nCtPrev = nCt;
-    bool found = false;
-    while (!found)
-    {
-        atPrev = at;
-        at = atPrev + 1;
-        nCtPrev = nCt;
-        nCt = nChooseK(at, k);
-        if (nCt > N)
-            found = true;
-    }
-    return {atPrev, N - nCtPrev};
+    return {x, y};
 }
 
-int Combinations::getNumCombinations() const { return nChooseK(N_, k_); }
+int Combinations::getNumCombinations() const { return N_ * (N_ - 1) / 2; }
diff --git a/src/math/combinations.h b/src/math/combinations.h
index 9c3db7c332..689bd74b13 100644
--- a/src/math/combinations.h
+++ b/src/math/combinations.h
@@ -29,19 +29,12 @@ class Combinations
     };
 
     public:
-    Combinations(int N, int k) : N_(N), k_(k) {}
+    Combinations(int N) : N_(N) {}
     // Returns the nth combination
     std::pair<int, int> nthCombination(int n) const;
     // returns the number of combinations
     int getNumCombinations() const;
 
-    private:
-    // returns n choose k (specialised for k = 1 and k = 2)
-    int nChooseK(int N, int k) const;
-    // returns the bionomial coefficent,
-    // see https : // en.wikipedia.org/wiki/Combinatorial_number_system
-    NthCombination getCoefficent(int n, int k) const;
-
+    // The number of items in the set that we are combining
     int N_;
-    int k_;
-};
\ No newline at end of file
+};
diff --git a/src/math/polynomial.cpp b/src/math/polynomial.cpp
new file mode 100644
index 0000000000..14e290cfa7
--- /dev/null
+++ b/src/math/polynomial.cpp
@@ -0,0 +1,19 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "math/polynomial.h"
+#include <cassert>
+#include <cmath>
+
+Quadratic::Quadratic(double a, double b, double c) : a_(a), b_(b), c_(c) {}
+
+double Quadratic::at(double x) const { return a_ * x * x + b_ * x + c_; }
+
+bool Quadratic::hasRoots() const { return b_ * b_ > 4 * a_ * c_; }
+
+std::pair<double, double> Quadratic::roots() const
+{
+    assert(hasRoots());
+    auto det = std::sqrt(b_ * b_ - 4 * a_ * c_);
+    return {(-b_ - det) / (2 * a_), (-b_ + det) / (2 * a_)};
+}
diff --git a/src/math/polynomial.h b/src/math/polynomial.h
new file mode 100644
index 0000000000..aff32b3b1c
--- /dev/null
+++ b/src/math/polynomial.h
@@ -0,0 +1,16 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include <utility>
+
+class Quadratic
+{
+    private:
+    double a_, b_, c_;
+
+    public:
+    Quadratic(double a = 0, double b = 0, double c = 0);
+    bool hasRoots() const;
+    std::pair<double, double> roots() const;
+    double at(double x) const;
+};
diff --git a/src/modules/energy/functions.cpp b/src/modules/energy/functions.cpp
index 9846ea18d3..5fadf8d02b 100644
--- a/src/modules/energy/functions.cpp
+++ b/src/modules/energy/functions.cpp
@@ -70,7 +70,7 @@ double EnergyModule::pairPotentialEnergy(const ProcessPool &procPool, const Spec
     const auto cutoff = potentialMap.range();
 
     // Get start/end for loop
-    Combinations comb(sp->nAtoms(), 2);
+    Combinations comb(sp->nAtoms());
     auto offset = procPool.interleavedLoopStart(ProcessPool::PoolStrategy);
     auto nChunks = procPool.interleavedLoopStride(ProcessPool::PoolStrategy);
     auto [loopStart, loopEnd] = chop_range(0, comb.getNumCombinations(), nChunks, offset);
diff --git a/src/modules/gr/functions.cpp b/src/modules/gr/functions.cpp
index 8bb274e0ee..570740f82e 100644
--- a/src/modules/gr/functions.cpp
+++ b/src/modules/gr/functions.cpp
@@ -171,7 +171,7 @@ bool GRModule::calculateGRCells(const ProcessPool &procPool, Configuration *cfg,
     auto &cellArray = cfg->cells();
 
     // Loop context is to use all processes in Pool as one group
-    Combinations comb(cellArray.nCells(), 2);
+    Combinations comb(cellArray.nCells());
     auto offset = procPool.interleavedLoopStart(ProcessPool::PoolStrategy);
     auto nChunks = procPool.interleavedLoopStride(ProcessPool::PoolStrategy);
     auto [cStart, cEnd] = chop_range(0, comb.getNumCombinations(), nChunks, offset);
diff --git a/src/templates/polynomial.cpp b/src/templates/polynomial.cpp
new file mode 100644
index 0000000000..ce5287c841
--- /dev/null
+++ b/src/templates/polynomial.cpp
@@ -0,0 +1,7 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "templates/polynomial.h"
+#include <cmath>
+
+Quadratic::Quadratic(double a, double b, double c) : a_(a), b_(b), c_(c) {}
diff --git a/tests/math/CMakeLists.txt b/tests/math/CMakeLists.txt
index e9a2281a46..3411e73d22 100644
--- a/tests/math/CMakeLists.txt
+++ b/tests/math/CMakeLists.txt
@@ -6,5 +6,6 @@ dissolve_add_test(SRC integerHistogram1D.cpp)
 dissolve_add_test(SRC function1D.cpp)
 dissolve_add_test(SRC geometryMin.cpp)
 dissolve_add_test(SRC interpolator.cpp)
+dissolve_add_test(SRC polynomial.cpp)
 dissolve_add_test(SRC sampledValues.cpp)
 dissolve_add_test(SRC svd.cpp)
diff --git a/tests/math/combinations.cpp b/tests/math/combinations.cpp
index f6092d5cbe..dabd723a74 100644
--- a/tests/math/combinations.cpp
+++ b/tests/math/combinations.cpp
@@ -2,6 +2,7 @@
 // Copyright (c) 2024 Team Dissolve and contributors
 
 #include "math/combinations.h"
+#include "templates/algorithms.h"
 
 #include <gtest/gtest.h>
 #include <vector>
@@ -33,8 +34,8 @@ TEST(CombinationTest, CheckNumberOfCombinations)
     }
     std::vector<std::pair<int, int>> combinations;
 
-    Combinations comb(numTests, 2);
-    for (int i = 0; i < comb.getNumCombinations(); i++)
+    Combinations comb(numTests);
+    for (auto i = 0; i < comb.getNumCombinations(); ++i)
     {
         auto [m, n] = comb.nthCombination(i);
 
@@ -59,20 +60,20 @@ TEST(CombinationTest, CheckCombinations)
     }
     std::vector<std::pair<int, int>> combinations;
 
-    Combinations comb(numTests, 2);
-    for (int i = 0; i < comb.getNumCombinations(); i++)
+    Combinations comb(numTests);
+    for (auto i = 0; i < comb.getNumCombinations(); ++i)
     {
         auto [m, n] = comb.nthCombination(i);
 
         combinations.emplace_back(m, n);
     }
 
-    for (auto &combination : combinations)
+    for (auto [computed, expected] : zip(combinations, expectedCombinations))
     {
-        EXPECT_TRUE(combinationInVector(combination, expectedCombinations));
+        EXPECT_EQ(computed, expected);
     }
     auto it = std::unique(combinations.begin(), combinations.end());
     EXPECT_TRUE(it == std::end(combinations));
 }
 
-} // namespace UnitTest
\ No newline at end of file
+} // namespace UnitTest
diff --git a/tests/math/polynomial.cpp b/tests/math/polynomial.cpp
new file mode 100644
index 0000000000..e767280f07
--- /dev/null
+++ b/tests/math/polynomial.cpp
@@ -0,0 +1,36 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "math/polynomial.h"
+#include "templates/algorithms.h"
+
+#include <gtest/gtest.h>
+#include <random>
+
+namespace UnitTest
+{
+
+TEST(QuadraticTest, SimpleTest)
+{
+
+    std::random_device rd;  // Will be used to obtain a seed for the random number engine
+    std::mt19937 gen(rd()); // Standard mersenne_twister_engine seeded with rd()
+    std::uniform_real_distribution<> dis(-100.0, 100.0);
+    for (auto i = 0; i < 100; ++i)
+    {
+        auto r1 = dis(gen), r2 = dis(gen);
+        auto a = 1;
+        auto b = -r1 - r2;
+        auto c = r1 * r2;
+
+        if (r2 < r1)
+            std::swap(r1, r2);
+
+        Quadratic poly(a, b, c);
+        ASSERT_TRUE(poly.hasRoots());
+        auto roots = poly.roots();
+        EXPECT_NEAR(r1, roots.first, 1e-9);
+        EXPECT_NEAR(r2, roots.second, 1e-9);
+    }
+}
+} // namespace UnitTest

From fceb24ad93470aa4476307c3f7b34b12752fc269 Mon Sep 17 00:00:00 2001
From: Tristan Youngs <tristan.youngs@stfc.ac.uk>
Date: Wed, 28 Feb 2024 08:52:20 +0000
Subject: [PATCH 03/13] 1576 More CIF Unit Tests (#1804)

Co-authored-by: Adam Washington <adam.washington@stfc.ac.uk>
Co-authored-by: Jared Swift <j.w.swift@outlook.com>
---
 src/classes/CMakeLists.txt                    |   2 +
 src/classes/localMolecule.cpp                 |  62 +++
 src/classes/localMolecule.h                   |  44 ++
 src/io/import/cif.cpp                         | 408 +++++++++++++-----
 src/io/import/cif.h                           |  21 +-
 src/io/import/cifClasses.cpp                  |  74 +---
 src/io/import/cifClasses.h                    |  46 +-
 src/neta/neta.cpp                             |   5 +-
 src/neta/neta.h                               |   8 +-
 .../data/cif/molecule-test-simple-ordered.cif |  62 +++
 .../data/cif/molecule-test-simple-ordered.xyz |  38 ++
 ...molecule-test-simple-unordered-rotated.cif |  62 +++
 ...molecule-test-simple-unordered-rotated.xyz |  38 ++
 .../cif/molecule-test-simple-unordered.cif    |  62 +++
 .../cif/molecule-test-simple-unordered.xyz    |  38 ++
 tests/io/cif.cpp                              |  65 +++
 16 files changed, 802 insertions(+), 233 deletions(-)
 create mode 100644 src/classes/localMolecule.cpp
 create mode 100644 src/classes/localMolecule.h
 create mode 100644 tests/data/cif/molecule-test-simple-ordered.cif
 create mode 100644 tests/data/cif/molecule-test-simple-ordered.xyz
 create mode 100644 tests/data/cif/molecule-test-simple-unordered-rotated.cif
 create mode 100644 tests/data/cif/molecule-test-simple-unordered-rotated.xyz
 create mode 100644 tests/data/cif/molecule-test-simple-unordered.cif
 create mode 100644 tests/data/cif/molecule-test-simple-unordered.xyz

diff --git a/src/classes/CMakeLists.txt b/src/classes/CMakeLists.txt
index bcb3205fb9..0fd44c8741 100644
--- a/src/classes/CMakeLists.txt
+++ b/src/classes/CMakeLists.txt
@@ -37,6 +37,7 @@ add_library(
   isotopologueSet.cpp
   isotopologueWeight.cpp
   kVector.cpp
+  localMolecule.cpp
   molecule.cpp
   moleculeDistributor.cpp
   neutronWeights.cpp
@@ -92,6 +93,7 @@ add_library(
   isotopologueSet.h
   isotopologueWeight.h
   kVector.h
+  localMolecule.h
   molecule.h
   moleculeDistributor.h
   neutronWeights.h
diff --git a/src/classes/localMolecule.cpp b/src/classes/localMolecule.cpp
new file mode 100644
index 0000000000..f3dde94a17
--- /dev/null
+++ b/src/classes/localMolecule.cpp
@@ -0,0 +1,62 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "classes/localMolecule.h"
+#include "classes/empiricalFormula.h"
+#include "classes/species.h"
+
+LocalMolecule::LocalMolecule(const LocalMolecule &copyFrom) { copyData(copyFrom); }
+
+LocalMolecule::LocalMolecule(LocalMolecule &&moveFrom) { copyData(moveFrom); }
+
+LocalMolecule &LocalMolecule::operator=(const LocalMolecule &copyFrom)
+{
+    copyData(copyFrom);
+    return *this;
+}
+
+LocalMolecule &LocalMolecule::operator=(LocalMolecule &&moveFrom)
+{
+    copyData(moveFrom);
+    return *this;
+}
+
+// Copy data from specified object
+void LocalMolecule::copyData(const LocalMolecule &object)
+{
+    species_ = object.species_;
+
+    localAtoms_ = object.localAtoms_;
+    atoms_.resize(localAtoms_.size());
+    std::transform(localAtoms_.begin(), localAtoms_.end(), atoms_.begin(), [](auto &atom) { return &atom; });
+}
+
+// Set Species that this Molecule represents
+void LocalMolecule::setSpecies(const Species *sp)
+{
+    species_ = sp;
+
+    localAtoms_.resize(sp->nAtoms());
+    atoms_.resize(sp->nAtoms());
+    std::transform(localAtoms_.begin(), localAtoms_.end(), atoms_.begin(), [](auto &atom) { return &atom; });
+
+    for (auto &&[atom, spAtom] : zip(localAtoms_, species_->atoms()))
+        atom.setSpeciesAtom(&spAtom);
+}
+
+// Add Atom to Molecule
+void LocalMolecule::addAtom(Atom *atom) { throw(std::runtime_error("Can't addAtom() in a LocalMolecule.\n")); }
+
+// Update local atom pointers from main vector
+void LocalMolecule::updateAtoms(std::vector<Atom> &mainAtoms, int offset)
+{
+    throw(std::runtime_error("Can't updateAtoms() in a LocalMolecule.\n"));
+}
+
+// Return nth local atom
+Atom &LocalMolecule::localAtom(int n) { return localAtoms_[n]; }
+const Atom &LocalMolecule::localAtom(int n) const { return localAtoms_[n]; }
+
+// Return local atoms
+std::vector<Atom> &LocalMolecule::localAtoms() { return localAtoms_; }
+const std::vector<Atom> &LocalMolecule::localAtoms() const { return localAtoms_; };
diff --git a/src/classes/localMolecule.h b/src/classes/localMolecule.h
new file mode 100644
index 0000000000..33d547d3e3
--- /dev/null
+++ b/src/classes/localMolecule.h
@@ -0,0 +1,44 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "classes/molecule.h"
+#include <vector>
+
+// Forward Declarations
+class Species;
+
+// Local Molecule Definition
+class LocalMolecule : public Molecule
+{
+    public:
+    LocalMolecule() = default;
+    ~LocalMolecule() = default;
+    LocalMolecule(const LocalMolecule &copyFrom);
+    LocalMolecule(LocalMolecule &&moveFrom);
+    LocalMolecule &operator=(const LocalMolecule &copyFrom);
+    LocalMolecule &operator=(LocalMolecule &&moveFrom);
+
+    private:
+    // Local vector of Atoms that belong to this Molecule and their original unit cell indices
+    std::vector<Atom> localAtoms_;
+
+    private:
+    // Copy data from specified object
+    void copyData(const LocalMolecule &object);
+    // Add Atom to Molecule
+    void addAtom(Atom *i) override;
+    // Update local atom pointers from main vector
+    void updateAtoms(std::vector<Atom> &mainAtoms, int offset) override;
+
+    public:
+    // Set Species that this Molecule represents
+    void setSpecies(const Species *sp) override;
+    // Return nth local atom
+    Atom &localAtom(int n);
+    const Atom &localAtom(int n) const;
+    // Return local atoms
+    std::vector<Atom> &localAtoms();
+    const std::vector<Atom> &localAtoms() const;
+};
diff --git a/src/io/import/cif.cpp b/src/io/import/cif.cpp
index 0d5d095578..33d3dd56ce 100644
--- a/src/io/import/cif.cpp
+++ b/src/io/import/cif.cpp
@@ -482,7 +482,7 @@ bool CIFHandler::createBasicUnitCell()
 
     // Bonding
     if (useCIFBondingDefinitions_)
-        applyCIFBonding(unitCellSpecies_, preventMetallicBonds_);
+        applyCIFBonding(&unitCellSpecies_, preventMetallicBonds_);
     else
         unitCellSpecies_.addMissingBonds(bondingTolerance_, preventMetallicBonds_);
 
@@ -591,79 +591,76 @@ bool CIFHandler::detectMolecules()
         return false;
     }
 
-    std::vector<int> allAtomIndices(cleanedUnitCellSpecies_.nAtoms());
-    std::iota(allAtomIndices.begin(), allAtomIndices.end(), 0);
+    std::vector<bool> atomMask(cleanedUnitCellSpecies_.nAtoms(), false);
 
     // Find all molecular species, and their instances
-    auto idx = 0;
-    while (!allAtomIndices.empty())
+    auto indexIterator = atomMask.begin();
+    while (indexIterator != atomMask.end())
     {
-        // Select a fragment
-        auto fragmentIndices = cleanedUnitCellSpecies_.fragment(idx);
-        std::sort(fragmentIndices.begin(), fragmentIndices.end());
+        // Select a fragment from the next available index
+        auto atomIndex = indexIterator - atomMask.begin();
+        auto fragmentIndices = cleanedUnitCellSpecies_.fragment(atomIndex);
 
-        // Create a new CIF molecular species
+        // Create a new CIF molecular species from the fragment
         auto &cifSp = molecularSpecies_.emplace_back();
         auto *sp = cifSp.species().get();
-        sp->copyBasic(&cleanedUnitCellSpecies_);
+        // -- Copy selected atoms
+        for (auto fragAtomIndex : fragmentIndices)
+        {
+            const auto &unitCellAtom = cleanedUnitCellSpecies_.atom(fragAtomIndex);
+            sp->addAtom(unitCellAtom.Z(), unitCellAtom.r(), 0.0, unitCellAtom.atomType());
+        }
 
-        // Empty the species of all atoms, except those in the reference instance
-        std::vector<int> speciesAtomIndices(sp->nAtoms());
-        std::iota(speciesAtomIndices.begin(), speciesAtomIndices.end(), 0);
-        std::vector<int> indicesToRemove;
-        std::set_difference(speciesAtomIndices.begin(), speciesAtomIndices.end(), fragmentIndices.begin(),
-                            fragmentIndices.end(), std::back_inserter(indicesToRemove));
-        sp->removeAtoms(indicesToRemove);
+        // Give the species a temporary unit cell so we can calculate / apply bonding
+        sp->createBox(cleanedUnitCellSpecies_.box()->axisLengths(), cleanedUnitCellSpecies_.box()->axisAngles());
+        if (useCIFBondingDefinitions_)
+            applyCIFBonding(sp, preventMetallicBonds_);
+        else
+            sp->addMissingBonds(bondingTolerance_, preventMetallicBonds_);
+        sp->removeBox();
+
+        // Set up a temporary molecule to unfold the species
+        LocalMolecule tempMol;
+        tempMol.setSpecies(sp);
+        for (auto i = 0; i < sp->nAtoms(); ++i)
+            tempMol.localAtom(i).setCoordinates(sp->atom(i).r());
+        tempMol.unFold(cleanedUnitCellSpecies_.box());
+        for (auto &&[molAtom, spAtom] : zip(tempMol.localAtoms(), sp->atoms()))
+            spAtom.setCoordinates(molAtom.r());
 
         // Give the species a name
         sp->setName(EmpiricalFormula::formula(sp->atoms(), [&](const auto &at) { return at.Z(); }));
 
-        // Fix geometry of the extracted species
-        fixGeometry(sp, cleanedUnitCellSpecies_.box());
-
         // Find instances of this fragment. For large fragments that represent > 50% of the remaining atoms we don't even
         // attempt to create a NETA definition etc. For cases such as framework species this will speed up detection no end.
-        std::vector<CIFLocalMolecule> instances;
-        if (fragmentIndices.size() * 2 > allAtomIndices.size())
+        std::vector<LocalMolecule> instances;
+        if (fragmentIndices.size() * 2 > cleanedUnitCellSpecies_.nAtoms())
         {
             // Create an instance of the current fragment
             auto &mol = instances.emplace_back();
             mol.setSpecies(sp);
             for (auto i = 0; i < sp->nAtoms(); ++i)
             {
-                mol.setAtom(i, sp->atom(i).r(), sp->atom(i).index());
+                mol.localAtom(i).setCoordinates(sp->atom(i).r());
+                atomMask[fragmentIndices[i]] = true;
             }
-
-            allAtomIndices.erase(std::remove_if(allAtomIndices.begin(), allAtomIndices.end(),
-                                                [&](int value) {
-                                                    return std::find(fragmentIndices.begin(), fragmentIndices.end(), value) !=
-                                                           fragmentIndices.end();
-                                                }),
-                                 allAtomIndices.end());
         }
         else
         {
-            // Determine a unique NETA definition describing the fragment
-            auto neta = uniqueNETADefinition(sp);
-            if (!neta.has_value())
-                return Messenger::error("Couldn't generate molecular partitioning for CIF - no unique NETA definition for the "
-                                        "fragment {} could be determined.\n",
-                                        sp->name());
-
-            // Find instances of this fragmentIndices
-            instances = getSpeciesInstances(sp, *neta);
-
-            // Remove the current fragment and all copies
-            for (const auto &instance : instances)
+            // Determine the best NETA definition describing the fragment
+            auto &&[bestNETA, rootAtoms] = bestNETADefinition(sp);
+            if (rootAtoms.empty())
+                return Messenger::error(
+                    "Couldn't generate molecular partitioning for CIF - no suitable NETA definition for the "
+                    "fragment {} could be determined.\n",
+                    sp->name());
+
+            // Find instances of this fragment
+            instances = getSpeciesInstances(sp, atomMask, bestNETA, rootAtoms);
+            if (instances.empty())
             {
-                allAtomIndices.erase(std::remove_if(allAtomIndices.begin(), allAtomIndices.end(),
-                                                    [&](int value)
-                                                    {
-                                                        return std::find(instance.unitCellIndices().begin(),
-                                                                         instance.unitCellIndices().end(),
-                                                                         value) != instance.unitCellIndices().end();
-                                                    }),
-                                     allAtomIndices.end());
+                molecularSpecies_.clear();
+                return Messenger::error("Failed to find species instances for fragment '{}'.\n", sp->name());
             }
         }
 
@@ -671,7 +668,7 @@ bool CIFHandler::detectMolecules()
         cifSp.instances() = instances;
 
         // Search for the next valid starting index
-        idx = *std::min_element(allAtomIndices.begin(), allAtomIndices.end());
+        indexIterator = std::find(std::next(indexIterator), atomMask.end(), false);
     }
 
     Messenger::print("Partitioned unit cell into {} distinct molecular species:\n\n", molecularSpecies_.size());
@@ -715,7 +712,7 @@ bool CIFHandler::createSupercell()
                         supercellSpecies_.addAtom(i.Z(), i.r() + deltaR, 0.0, i.atomType());
                 }
         if (useCIFBondingDefinitions_)
-            applyCIFBonding(supercellSpecies_, preventMetallicBonds_);
+            applyCIFBonding(&supercellSpecies_, preventMetallicBonds_);
         else
             supercellSpecies_.addMissingBonds(bondingTolerance_, preventMetallicBonds_);
 
@@ -733,7 +730,7 @@ bool CIFHandler::createSupercell()
         {
             const auto *sp = molecularSpecies.species().get();
             const auto &coreInstances = molecularSpecies.instances();
-            std::vector<CIFLocalMolecule> supercellInstances;
+            std::vector<LocalMolecule> supercellInstances;
             supercellInstances.reserve(supercellRepeat_.x * supercellRepeat_.y * supercellRepeat_.z * coreInstances.size());
 
             // Loop over cell images
@@ -898,6 +895,9 @@ bool CIFHandler::isValid() const
     return !molecularSpecies_.empty() || supercellSpecies_.fragment(0).size() != supercellSpecies_.nAtoms();
 }
 
+// Return cleaned unit cell species
+const Species &CIFHandler::cleanedUnitCellSpecies() const { return cleanedUnitCellSpecies_; }
+
 // Return the detected molecular species
 const std::vector<CIFMolecularSpecies> &CIFHandler::molecularSpecies() const { return molecularSpecies_; }
 
@@ -1010,13 +1010,13 @@ void CIFHandler::finalise(CoreData &coreData, const Flags<OutputFlags> &flags) c
  */
 
 // Apply CIF bonding to a given species
-void CIFHandler::applyCIFBonding(Species &sp, bool preventMetallicBonding)
+void CIFHandler::applyCIFBonding(Species *sp, bool preventMetallicBonding)
 {
     if (!hasBondDistances())
         return;
 
-    auto *box = sp.box();
-    auto pairs = PairIterator(sp.nAtoms());
+    auto *box = sp->box();
+    auto pairs = PairIterator(sp->nAtoms());
     for (auto pair : pairs)
     {
         // Grab indices and atom references
@@ -1024,8 +1024,8 @@ void CIFHandler::applyCIFBonding(Species &sp, bool preventMetallicBonding)
         if (indexI == indexJ)
             continue;
 
-        auto &i = sp.atom(indexI);
-        auto &j = sp.atom(indexJ);
+        auto &i = sp->atom(indexI);
+        auto &j = sp->atom(indexJ);
 
         // Prevent metallic bonding?
         if (preventMetallicBonding && Elements::isMetallic(i.Z()) && Elements::isMetallic(j.Z()))
@@ -1036,90 +1036,282 @@ void CIFHandler::applyCIFBonding(Species &sp, bool preventMetallicBonding)
         if (!r)
             continue;
         else if (fabs(box->minimumDistance(i.r(), j.r()) - r.value()) < 1.0e-2)
-            sp.addBond(&i, &j);
+            sp->addBond(&i, &j);
     }
 }
 
-// Determine a unique NETA definition corresponding to a given species
-std::optional<NETADefinition> CIFHandler::uniqueNETADefinition(Species *sp)
+// Determine the best NETA definition for the supplied species
+std::tuple<NETADefinition, std::vector<SpeciesAtom *>> CIFHandler::bestNETADefinition(Species *sp)
 {
-    NETADefinition neta;
-    auto nMatches = 0, idx = 0;
-    while (nMatches != 1)
+    // Set up the return value and bind its contents
+    std::tuple<NETADefinition, std::vector<SpeciesAtom *>> result{NETADefinition(), {}};
+    auto &&[bestNETA, rootAtoms] = result;
+
+    // Maintain a set of atoms matched by any NETA description we generate
+    std::set<SpeciesAtom *> alreadyMatched;
+
+    // Loop over species atoms
+    for (auto &i : sp->atoms())
     {
-        if (idx >= sp->nAtoms())
-            return std::nullopt;
-        neta.create(&sp->atom(idx++), std::nullopt,
+        // Skip this atom?
+        if (alreadyMatched.find(&i) != alreadyMatched.end())
+            continue;
+
+        // Create a NETA definition with this atom as the root
+        NETADefinition neta;
+        neta.create(&i, std::nullopt,
                     Flags<NETADefinition::NETACreationFlags>(NETADefinition::NETACreationFlags::ExplicitHydrogens,
                                                              NETADefinition::NETACreationFlags::IncludeRootElement));
-        nMatches = std::count_if(sp->atoms().begin(), sp->atoms().end(), [&](const auto &i) { return neta.matches(&i); });
+
+        // Apply this match over the whole species
+        std::vector<SpeciesAtom *> currentRootAtoms;
+        for (auto &j : sp->atoms())
+        {
+            if (neta.matches(&j))
+            {
+                currentRootAtoms.push_back(&j);
+                alreadyMatched.insert(&j);
+            }
+        }
+
+        // Is this a better description?
+        auto better = false;
+        if (rootAtoms.empty() || currentRootAtoms.size() < rootAtoms.size())
+            better = true;
+        else if (currentRootAtoms.size() == rootAtoms.size())
+        {
+            // Replace the current match if there are more bonds on the current atom.
+            if (i.nBonds() > rootAtoms.front()->nBonds())
+                better = true;
+        }
+
+        if (better)
+        {
+            bestNETA = neta;
+            rootAtoms = currentRootAtoms;
+        }
     }
-    return neta;
+
+    return result;
 }
 
 // Get instances for the supplied species from the cleaned unit cell
-std::vector<CIFLocalMolecule> CIFHandler::getSpeciesInstances(Species *moleculeSpecies, const NETADefinition &neta)
+std::vector<LocalMolecule> CIFHandler::getSpeciesInstances(const Species *referenceSpecies, std::vector<bool> &atomMask,
+                                                           const NETADefinition &neta,
+                                                           const std::vector<SpeciesAtom *> &referenceRootAtoms)
 {
-    std::vector<CIFLocalMolecule> instances;
+    if (referenceRootAtoms.empty() || !neta.isValid())
+        return {};
 
     // Loop over atoms in the unit cell - we'll mark any that we select as an instance so we speed things up and avoid
     // duplicates
-    std::vector<bool> atomFlags(cleanedUnitCellSpecies_.nAtoms());
-    std::fill(atomFlags.begin(), atomFlags.end(), false);
     const auto &unitCellAtoms = cleanedUnitCellSpecies_.atoms();
-    for (auto i = 0; i < atomFlags.size(); ++i)
+    std::vector<LocalMolecule> instances;
+    auto atomIndexIterator = std::find(atomMask.begin(), atomMask.end(), false);
+    while (atomIndexIterator != atomMask.end())
     {
-        if (atomFlags[i])
+        // Try to match this atom / fragment
+        const auto atomIndex = atomIndexIterator - atomMask.begin();
+        auto &atom = unitCellAtoms[atomIndex];
+        auto matchedUnitCellAtoms = neta.matchedPath(&atom).set();
+        if (matchedUnitCellAtoms.empty())
+        {
+            atomIndexIterator = std::find(std::next(atomIndexIterator), atomMask.end(), false);
             continue;
+        }
 
-        auto &atom = unitCellAtoms[i];
-        auto matchedAtoms = neta.matchedPath(&atom).set();
-        if (matchedAtoms.empty())
-            continue;
+        // Found a fragment that matches the NETA description - we now create a temporary instance Species which will contain
+        // the selected fragment atoms, reassembled into a molecule (i.e. unfolded) and with bonding applied / calculated.
+        // We need to copy the unit cell from the crystal so we detect bonds properly.
+        Species instanceSpecies;
+        instanceSpecies.createBox(unitCellSpecies_.box()->axisLengths(), unitCellSpecies_.box()->axisAngles());
+        auto rootAtomLocalIndex = -1;
+        // -- Create species atoms from those matched in the unit cell by the NETA description.
+        for (auto &matchedAtom : matchedUnitCellAtoms)
+        {
+            auto idx = instanceSpecies.addAtom(matchedAtom->Z(), matchedAtom->r(), 0.0, matchedAtom->atomType());
 
-        // Get the (sorted) matched atom indices
-        std::vector<int> indices(matchedAtoms.size());
-        std::transform(matchedAtoms.begin(), matchedAtoms.end(), indices.begin(),
-                       [](const auto matchedAtom) { return matchedAtom->index(); });
+            // Store the index of the root atom in match in our instance species when we find it
+            if (matchedAtom == &atom)
+                rootAtomLocalIndex = idx;
+        }
+        // -- Store the local root atom so we can access its coordinates for the origin translation
+        auto &instanceSpeciesRootAtom = instanceSpecies.atom(rootAtomLocalIndex);
+        // -- Calculate / apply bonding
+        if (useCIFBondingDefinitions_)
+            applyCIFBonding(&instanceSpecies, preventMetallicBonds_);
+        else
+            instanceSpecies.addMissingBonds(bondingTolerance_, preventMetallicBonds_);
+
+        // Create a LocalMolecule as a working area for folding, translation, and rotation of the instance coordinates.
+        LocalMolecule instanceMolecule;
+        instanceMolecule.setSpecies(&instanceSpecies);
+        // -- Copy the coordinates off the matched unit cell atoms to our molecule and flag them as complete
+        auto count = 0;
+        for (auto &&[matchedAtom, instanceMolAtom] : zip(matchedUnitCellAtoms, instanceMolecule.localAtoms()))
+        {
+            instanceMolAtom.setCoordinates(matchedAtom->r());
+            atomMask[matchedAtom->index()] = true;
+        }
+        auto &instanceMoleculeRootAtom = instanceMolecule.localAtoms()[rootAtomLocalIndex];
+
+        // Unfold the molecule and store the unfolded molecule coordinates back into the instance Species.
+        // This represents our full instance coordinates we will be storing (but not their final order)
+        instanceMolecule.unFold(unitCellSpecies_.box());
+        for (auto &&[molAtom, spAtom] : zip(instanceMolecule.localAtoms(), instanceSpecies.atoms()))
+            spAtom.setCoordinates(molAtom.r());
+
+        /*
+         * Now, we have a root match atom on the current instance and a vector of possible matching sites on the reference
+         * species (in referenceRootAtoms). For each of the referenceRootAtoms, try to incrementally select along bonds using
+         * basic NETA connectivity.
+         */
+
+        // Generate basic NETA descriptions for each atom in the reference and candidate species
+        std::map<const SpeciesAtom *, NETADefinition> referenceAtomNETA;
+        for (auto &spAtom : referenceSpecies->atoms())
+            referenceAtomNETA[&spAtom] = NETADefinition(&spAtom, 1, {NETADefinition::NETACreationFlags::IncludeRootElement});
+
+        std::map<const SpeciesAtom *, const SpeciesAtom *> matchMap;
+        for (const auto *referenceRootAtom : referenceRootAtoms)
+        {
+            // The root atom is the starting point
+            matchMap = matchAtom(referenceRootAtom, &instanceSpeciesRootAtom, referenceAtomNETA, {});
+            if (!matchMap.empty())
+                break;
+        }
 
-        // For each match create a CIFLocalMolecule instance
-        auto &mol = instances.emplace_back();
-        mol.setSpecies(moleculeSpecies);
-        for (auto idx = 0; idx < indices.size(); ++idx)
+        // Result?
+        if (matchMap.empty())
+        {
+            Messenger::error("Failed to match connectivity of an instance to the reference molecule.\n");
+            return {};
+        }
+        else if (matchMap.size() != referenceSpecies->nAtoms())
         {
-            mol.setAtom(idx, unitCellAtoms[indices[idx]].r(), indices[idx]);
+            Messenger::error(
+                "Internal error - failed to match connectivity of all atoms within an instance to the reference molecule.\n");
+            return {};
+        }
 
-            atomFlags[indices[idx]] = true;
+        // Create the final instance
+        auto &instance = instances.emplace_back();
+        instance.setSpecies(referenceSpecies);
+        for (const auto &[refSpeciesAtom, instanceSpeciesAtom] : matchMap)
+        {
+            instance.localAtom(refSpeciesAtom->index()).setCoordinates(instanceSpeciesAtom->r());
         }
 
-        // Unfold the molecule
-        mol.unFold(cleanedUnitCellSpecies_.box());
+        // Find the next available atom
+        atomIndexIterator = std::find(std::next(atomIndexIterator), atomMask.end(), false);
     }
 
     return instances;
 }
 
-// 'Fix' the geometry of a given species
-void CIFHandler::fixGeometry(Species *sp, const Box *box)
+// Recursively check NETA description matches between the supplied atoms
+std::map<const SpeciesAtom *, const SpeciesAtom *>
+CIFHandler::matchAtom(const SpeciesAtom *referenceAtom, const SpeciesAtom *instanceAtom,
+                      const std::map<const SpeciesAtom *, NETADefinition> &refNETA,
+                      const std::map<const SpeciesAtom *, const SpeciesAtom *> &map)
 {
-    // 'Fix' the geometry of the species
-    // Construct a temporary molecule, which is just the species.
-    std::shared_ptr<Molecule> mol = std::make_shared<Molecule>();
-    std::vector<Atom> molAtoms(sp->nAtoms());
-    for (auto &&[spAtom, atom] : zip(sp->atoms(), molAtoms))
+    // If the reference atom NETA doesn't match the instance atom we cannot proceed
+    if (!refNETA.at(referenceAtom).matches(instanceAtom))
+        return {};
+
+    // Check the map to see if we have already associated the reference atom to an instance atom, or if the instance atom
+    // is already associated to a different reference atom.
+    for (auto &&[mappedRefAtom, mappedInstanceAtom] : map)
     {
-        atom.setSpeciesAtom(&spAtom);
-        atom.setCoordinates(spAtom.r());
-        mol->addAtom(&atom);
+        // Found it - double-check to ensure that the current association matches our instance atom. If it does we can return
+        // the map as it currently stands. If not we return an empty map to indicate failure.
+        if (mappedRefAtom == referenceAtom)
+        {
+            if (mappedInstanceAtom == instanceAtom)
+            {
+                return map;
+            }
+            else
+            {
+                return {};
+            }
+        }
+        else if (mappedInstanceAtom == instanceAtom)
+        {
+            return {};
+        }
+    }
+
+    // Copy the current map, associate our initial pair of atoms and try to extend it
+    auto newMap = map;
+    newMap[referenceAtom] = instanceAtom;
+
+    // Cycle over bonds on the reference atom and find
+    for (const auto &referenceBond : referenceAtom->bonds())
+    {
+        // Get the reference bond partner
+        auto *referenceBondPartner = referenceBond.get().partner(referenceAtom);
+
+        // Try to find a match over bonds on the instance atom
+        std::map<const SpeciesAtom *, const SpeciesAtom *> bondResult;
+        for (const auto &instanceBond : instanceAtom->bonds())
+        {
+            // Get the instance bond partner
+            auto *instanceBondPartner = instanceBond.get().partner(instanceAtom);
+
+            // Recurse
+            bondResult = matchAtom(referenceBondPartner, instanceBondPartner, refNETA, newMap);
+            if (!bondResult.empty())
+                break;
+        }
+
+        // If we found a suitable match recursing into the bond, store the result into newMap and continue to the next bond.
+        // If we didn't find a good match, we return now.
+        if (bondResult.empty())
+        {
+            return {};
+        }
+        else
+        {
+            newMap = bondResult;
+        }
     }
 
-    // Unfold the molecule
-    mol->unFold(box);
+    // If we get to here then we succeeded, so return the new map
+    return newMap;
+}
 
-    // Update the coordinates of the species atoms
-    for (auto &&[spAtom, atom] : zip(sp->atoms(), molAtoms))
-        spAtom.setCoordinates(atom.r());
+// Calculate difference metric between the supplied species and local molecule
+std::pair<double, std::vector<int>> CIFHandler::differenceMetric(const Species *species, const LocalMolecule &molecule)
+{
+    auto difference = 0.0;
+    std::vector<int> atomIndexMap(species->nAtoms(), -1);
+    auto nBadAtoms = 0;
+    for (auto spI = 0; spI < species->nAtoms(); ++spI)
+    {
+        auto &spAtom = species->atom(spI);
+
+        // For this species atom find the closest atom in the molecule
+        auto distanceSq = 1.0e6;
+        for (auto molI = 0; molI < molecule.nAtoms(); ++molI)
+        {
+            auto rABSq = (spAtom.r() - molecule.localAtoms()[molI].r()).magnitudeSq();
+            if (rABSq < distanceSq)
+            {
+                distanceSq = rABSq;
+                atomIndexMap[spI] = molI;
+            }
+        }
+
+        if (distanceSq > 0.1)
+            ++nBadAtoms;
+
+        // Update the difference score
+        const auto &closestMolSpAtom = molecule.species()->atom(atomIndexMap[spI]);
+        difference += distanceSq;
+        if (spAtom.Z() != closestMolSpAtom.Z())
+            difference += std::max(spAtom.Z(), closestMolSpAtom.Z()) * 10.0;
+    }
 
-    // Set the centre of geometry of the species to be at the origin.
-    sp->setCentre(box, {0., 0., 0.});
+    return {difference, atomIndexMap};
 }
diff --git a/src/io/import/cif.h b/src/io/import/cif.h
index ba11d715e2..7f0732ab83 100644
--- a/src/io/import/cif.h
+++ b/src/io/import/cif.h
@@ -177,6 +177,8 @@ class CIFHandler
     bool generate(CIFGenerationStage fromStage = CIFGenerationStage::CreateBasicUnitCell);
     // Return whether the generated data is valid
     bool isValid() const;
+    // Return cleaned unit cell species
+    const Species &cleanedUnitCellSpecies() const;
     // Return the detected molecular species
     const std::vector<CIFMolecularSpecies> &molecularSpecies() const;
     // Return the generated configuration
@@ -189,11 +191,18 @@ class CIFHandler
      */
     private:
     // Apply CIF bonding to a given species
-    void applyCIFBonding(Species &sp, bool preventMetallicBonding);
-    // Determine a unique NETA definition corresponding to a given species
-    std::optional<NETADefinition> uniqueNETADefinition(Species *sp);
+    void applyCIFBonding(Species *sp, bool preventMetallicBonding);
+    // Determine the best NETA definition for the supplied species
+    std::tuple<NETADefinition, std::vector<SpeciesAtom *>> bestNETADefinition(Species *sp);
     // Get instances of species molecules from the supplied NETA definition
-    std::vector<CIFLocalMolecule> getSpeciesInstances(Species *moleculeSpecies, const NETADefinition &neta);
-    // 'Fix' the geometry of a given species
-    void fixGeometry(Species *sp, const Box *box);
+    std::vector<LocalMolecule> getSpeciesInstances(const Species *referenceSpecies, std::vector<bool> &atomMask,
+                                                   const NETADefinition &neta,
+                                                   const std::vector<SpeciesAtom *> &referenceRootAtoms);
+    // Calculate difference metric between the supplied species and local molecule
+    static std::pair<double, std::vector<int>> differenceMetric(const Species *species, const LocalMolecule &molecule);
+    // Recursively check NETA description matches between the supplied atoms
+    std::map<const SpeciesAtom *, const SpeciesAtom *> matchAtom(const SpeciesAtom *referenceAtom,
+                                                                 const SpeciesAtom *instanceAtom,
+                                                                 const std::map<const SpeciesAtom *, NETADefinition> &refNETA,
+                                                                 const std::map<const SpeciesAtom *, const SpeciesAtom *> &map);
 };
diff --git a/src/io/import/cifClasses.cpp b/src/io/import/cifClasses.cpp
index 7048ef65a9..ffbec5b916 100644
--- a/src/io/import/cifClasses.cpp
+++ b/src/io/import/cifClasses.cpp
@@ -89,74 +89,6 @@ CIFAtomGroup &CIFAssembly::getGroup(std::string_view groupName)
 // Return the number of defined groups
 int CIFAssembly::nGroups() const { return groups_.size(); }
 
-/*
- * CIF Local Molecule
- */
-
-CIFLocalMolecule::CIFLocalMolecule(const CIFLocalMolecule &copyFrom) { copyData(copyFrom); }
-
-CIFLocalMolecule::CIFLocalMolecule(CIFLocalMolecule &&moveFrom) { copyData(moveFrom); }
-
-CIFLocalMolecule &CIFLocalMolecule::operator=(const CIFLocalMolecule &copyFrom)
-{
-    copyData(copyFrom);
-    return *this;
-}
-
-CIFLocalMolecule &CIFLocalMolecule::operator=(CIFLocalMolecule &&moveFrom)
-{
-    copyData(moveFrom);
-    return *this;
-}
-
-// Copy data from specified object
-void CIFLocalMolecule::copyData(const CIFLocalMolecule &object)
-{
-    species_ = object.species_;
-
-    localAtoms_ = object.localAtoms_;
-    unitCellIndices_ = object.unitCellIndices_;
-    atoms_.resize(localAtoms_.size());
-    std::transform(localAtoms_.begin(), localAtoms_.end(), atoms_.begin(), [](auto &atom) { return &atom; });
-}
-
-// Set Species that this Molecule represents
-void CIFLocalMolecule::setSpecies(const Species *sp)
-{
-    species_ = sp;
-
-    localAtoms_.resize(sp->nAtoms());
-    atoms_.resize(sp->nAtoms());
-    unitCellIndices_.resize(sp->nAtoms());
-    std::transform(localAtoms_.begin(), localAtoms_.end(), atoms_.begin(), [](auto &atom) { return &atom; });
-
-    for (auto &&[atom, spAtom] : zip(localAtoms_, species_->atoms()))
-        atom.setSpeciesAtom(&spAtom);
-}
-
-// Add Atom to Molecule
-void CIFLocalMolecule::addAtom(Atom *atom) { throw(std::runtime_error("Can't addAtom() in a LocalMolecule.\n")); }
-
-// Update local atom pointers from main vector
-void CIFLocalMolecule::updateAtoms(std::vector<Atom> &mainAtoms, int offset)
-{
-    throw(std::runtime_error("Can't updateAtoms() in a LocalMolecule.\n"));
-}
-
-// Set coordinates and local unit cell index of the specified atom
-void CIFLocalMolecule::setAtom(int index, const Vec3<double> &r, int unitCellIndex)
-{
-    localAtoms_[index].setCoordinates(r);
-    unitCellIndices_[index] = unitCellIndex;
-}
-
-// Return local atoms
-std::vector<Atom> &CIFLocalMolecule::localAtoms() { return localAtoms_; }
-const std::vector<Atom> &CIFLocalMolecule::localAtoms() const { return localAtoms_; };
-
-// Return local unit cell indices for the atoms
-const std::vector<int> &CIFLocalMolecule::unitCellIndices() const { return unitCellIndices_; }
-
 /*
  * CIF Molecular Species
  */
@@ -168,11 +100,11 @@ std::shared_ptr<Species> &CIFMolecularSpecies::species() { return species_; };
 const std::shared_ptr<Species> &CIFMolecularSpecies::species() const { return species_; };
 
 // Return molecule instances
-const std::vector<CIFLocalMolecule> &CIFMolecularSpecies::instances() const { return instances_; }
-std::vector<CIFLocalMolecule> &CIFMolecularSpecies::instances() { return instances_; }
+const std::vector<LocalMolecule> &CIFMolecularSpecies::instances() const { return instances_; }
+std::vector<LocalMolecule> &CIFMolecularSpecies::instances() { return instances_; }
 
 // Append supplied instances to our vector
-void CIFMolecularSpecies::appendInstances(const std::vector<CIFLocalMolecule> &newInstances)
+void CIFMolecularSpecies::appendInstances(const std::vector<LocalMolecule> &newInstances)
 {
     // Increase our reservation
     instances_.reserve(instances_.size() + newInstances.size());
diff --git a/src/io/import/cifClasses.h b/src/io/import/cifClasses.h
index d97b6a5db8..d0c596ed9c 100644
--- a/src/io/import/cifClasses.h
+++ b/src/io/import/cifClasses.h
@@ -3,7 +3,7 @@
 
 #pragma once
 
-#include "classes/molecule.h"
+#include "classes/localMolecule.h"
 #include "classes/species.h"
 #include "data/elements.h"
 #include "templates/vector3.h"
@@ -116,42 +116,6 @@ class CIFAssembly
     int nGroups() const;
 };
 
-// CIF Local Molecule Definition
-class CIFLocalMolecule : public Molecule
-{
-    public:
-    CIFLocalMolecule() = default;
-    ~CIFLocalMolecule() = default;
-    CIFLocalMolecule(const CIFLocalMolecule &copyFrom);
-    CIFLocalMolecule(CIFLocalMolecule &&moveFrom);
-    CIFLocalMolecule &operator=(const CIFLocalMolecule &copyFrom);
-    CIFLocalMolecule &operator=(CIFLocalMolecule &&moveFrom);
-
-    private:
-    // Local vector of Atoms that belong to this Molecule and their original unit cell indices
-    std::vector<Atom> localAtoms_;
-    std::vector<int> unitCellIndices_;
-
-    private:
-    // Copy data from specified object
-    void copyData(const CIFLocalMolecule &object);
-    // Add Atom to Molecule
-    void addAtom(Atom *i) override;
-    // Update local atom pointers from main vector
-    void updateAtoms(std::vector<Atom> &mainAtoms, int offset) override;
-
-    public:
-    // Set Species that this Molecule represents
-    void setSpecies(const Species *sp) override;
-    // Set coordinates and local unit cell index of the specified atom
-    void setAtom(int index, const Vec3<double> &r, int unitCellIndex);
-    // Return local atoms
-    std::vector<Atom> &localAtoms();
-    const std::vector<Atom> &localAtoms() const;
-    // Return local unit cell indices for the atoms
-    const std::vector<int> &unitCellIndices() const;
-};
-
 // CIF Repeated Molecular Species
 class CIFMolecularSpecies
 {
@@ -162,17 +126,17 @@ class CIFMolecularSpecies
     // Species parent for molecule instances
     std::shared_ptr<Species> species_;
     // Molecule instances
-    std::vector<CIFLocalMolecule> instances_;
+    std::vector<LocalMolecule> instances_;
 
     public:
     // Return species parent for molecule instances
     std::shared_ptr<Species> &species();
     const std::shared_ptr<Species> &species() const;
     // Return molecule instances
-    const std::vector<CIFLocalMolecule> &instances() const;
-    std::vector<CIFLocalMolecule> &instances();
+    const std::vector<LocalMolecule> &instances() const;
+    std::vector<LocalMolecule> &instances();
     // Append supplied instances to our vector
-    void appendInstances(const std::vector<CIFLocalMolecule> &newInstances);
+    void appendInstances(const std::vector<LocalMolecule> &newInstances);
     // Return coordinates for all instances as a vector of vectors
     std::vector<std::vector<Vec3<double>>> allInstanceCoordinates() const;
 };
diff --git a/src/neta/neta.cpp b/src/neta/neta.cpp
index efc0e293b4..431058d87c 100644
--- a/src/neta/neta.cpp
+++ b/src/neta/neta.cpp
@@ -21,9 +21,10 @@ NETADefinition::NETADefinition(std::string_view definition) : rootNode_(nullptr)
         create(definition);
 }
 
-NETADefinition::NETADefinition(const SpeciesAtom *i, const std::optional<int> maxDepth) : rootNode_(nullptr), valid_(false)
+NETADefinition::NETADefinition(const SpeciesAtom *i, const std::optional<int> maxDepth, const Flags<NETACreationFlags> &flags)
+    : rootNode_(nullptr), valid_(false)
 {
-    create(i, maxDepth);
+    create(i, maxDepth, flags);
 }
 
 /*
diff --git a/src/neta/neta.h b/src/neta/neta.h
index a33f649e83..252f2927d6 100644
--- a/src/neta/neta.h
+++ b/src/neta/neta.h
@@ -15,11 +15,6 @@ class SpeciesAtom;
 // NETA Definition
 class NETADefinition
 {
-    public:
-    explicit NETADefinition(std::string_view definition = "");
-    NETADefinition(const SpeciesAtom *i, const std::optional<int> maxDepth = 1);
-    ~NETADefinition() = default;
-
     public:
     // NETA Definition Creation Flags
     enum NETACreationFlags
@@ -27,6 +22,9 @@ class NETADefinition
         ExplicitHydrogens, /* Explicitly include Hydrogen atoms in NETA definition string */
         IncludeRootElement /* Include the root element in NETA definition string */
     };
+    explicit NETADefinition(std::string_view definition = "");
+    NETADefinition(const SpeciesAtom *i, const std::optional<int> maxDepth = 1, const Flags<NETACreationFlags> &flags = {});
+    ~NETADefinition() = default;
 
     /*
      * Data
diff --git a/tests/data/cif/molecule-test-simple-ordered.cif b/tests/data/cif/molecule-test-simple-ordered.cif
new file mode 100644
index 0000000000..b0a15b54c8
--- /dev/null
+++ b/tests/data/cif/molecule-test-simple-ordered.cif
@@ -0,0 +1,62 @@
+data_Dissolve001
+_journal_name_full               'J. Made Up Cryst.'
+_journal_page_first              1
+_journal_page_last               1
+_journal_volume                  1
+_journal_year                    2024
+_chemical_formula_sum            ''
+_chemical_name_mineral           Fakeabar
+_space_group_IT_number           1
+_symmetry_space_group_name_Hall  'P 1'
+_symmetry_space_group_name_H-M   'P 1'
+_cell_angle_alpha                90
+_cell_angle_beta                 90
+_cell_angle_gamma                90
+_cell_length_a                   20.0
+_cell_length_b                   20.0
+_cell_length_c                   20.0
+_cell_volume                     8000.0
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+C  0.5  0.6  0.5
+Cl  0.5  0.677  0.5
+H  0.5  0.581974  0.449097
+H  0.455901  0.582013  0.525451
+O  0.557961  0.5763  0.533464
+H  0.557961  0.5263  0.533464
+C  0.3  0.6  0.5
+Cl  0.3  0.677  0.5
+H  0.3  0.581974  0.449097
+H  0.255901  0.582013  0.525451
+O  0.357961  0.5763  0.533464
+H  0.357961  0.5263  0.533464
+C  0.7  0.6  0.5
+Cl  0.7  0.677  0.5
+H  0.7  0.581974  0.449097
+H  0.655901  0.582013  0.525451
+O  0.757961  0.5763  0.533464
+H  0.757961  0.5263  0.533464
+C  0.5  0.3  0.5
+Cl  0.5  0.377  0.5
+H  0.5  0.281974  0.449097
+H  0.455901  0.282013  0.525451
+O  0.557961  0.2763  0.533464
+H  0.557961  0.2263  0.533464
+C  0.3  0.3  0.5
+Cl  0.3  0.377  0.5
+H  0.3  0.281974  0.449097
+H  0.255901  0.282013  0.525451
+O  0.357961  0.2763  0.533464
+H  0.357961  0.2263  0.533464
+C  0.7  0.3  0.5
+Cl  0.7  0.377  0.5
+H  0.7  0.281974  0.449097
+H  0.655901  0.282013  0.525451
+O  0.757961  0.2763  0.533464
+H  0.757961  0.2263  0.533464
diff --git a/tests/data/cif/molecule-test-simple-ordered.xyz b/tests/data/cif/molecule-test-simple-ordered.xyz
new file mode 100644
index 0000000000..720b3a17b3
--- /dev/null
+++ b/tests/data/cif/molecule-test-simple-ordered.xyz
@@ -0,0 +1,38 @@
+36
+Unnamed001
+C            10.000000    12.000000    10.000000     0.000000
+Cl           10.000000    13.540000    10.000000     0.000000
+H            10.000000    11.639489     8.981947     0.000000
+H             9.118027    11.640256    10.509026     0.000000
+O            11.159219    11.525995    10.669276     0.000000
+H            11.159219    10.525995    10.669276     0.000000
+C             6.000000    12.000000    10.000000     0.000000
+Cl            6.000000    13.540000    10.000000     0.000000
+H             6.000000    11.639489     8.981947     0.000000
+H             5.118027    11.640256    10.509026     0.000000
+O             7.159219    11.525995    10.669276     0.000000
+H             7.159219    10.525995    10.669276     0.000000
+C            14.000000    12.000000    10.000000     0.000000
+Cl           14.000000    13.540000    10.000000     0.000000
+H            14.000000    11.639489     8.981947     0.000000
+H            13.118027    11.640256    10.509026     0.000000
+O            15.159219    11.525995    10.669276     0.000000
+H            15.159219    10.525995    10.669276     0.000000
+C            10.000000     6.000000    10.000000     0.000000
+Cl           10.000000     7.540000    10.000000     0.000000
+H            10.000000     5.639489     8.981947     0.000000
+H             9.118027     5.640256    10.509026     0.000000
+O            11.159219     5.525995    10.669276     0.000000
+H            11.159219     4.525995    10.669276     0.000000
+C             6.000000     6.000000    10.000000     0.000000
+Cl            6.000000     7.540000    10.000000     0.000000
+H             6.000000     5.639489     8.981947     0.000000
+H             5.118027     5.640256    10.509026     0.000000
+O             7.159219     5.525995    10.669276     0.000000
+H             7.159219     4.525995    10.669276     0.000000
+C            14.000000     6.000000    10.000000     0.000000
+Cl           14.000000     7.540000    10.000000     0.000000
+H            14.000000     5.639489     8.981947     0.000000
+H            13.118027     5.640256    10.509026     0.000000
+O            15.159219     5.525995    10.669276     0.000000
+H            15.159219     4.525995    10.669276     0.000000
diff --git a/tests/data/cif/molecule-test-simple-unordered-rotated.cif b/tests/data/cif/molecule-test-simple-unordered-rotated.cif
new file mode 100644
index 0000000000..82fa3e3e3e
--- /dev/null
+++ b/tests/data/cif/molecule-test-simple-unordered-rotated.cif
@@ -0,0 +1,62 @@
+data_Dissolve001
+_journal_name_full               'J. Made Up Cryst.'
+_journal_page_first              1
+_journal_page_last               1
+_journal_volume                  1
+_journal_year                    2024
+_chemical_formula_sum            ''
+_chemical_name_mineral           Fakeabar
+_space_group_IT_number           1
+_symmetry_space_group_name_Hall  'P 1'
+_symmetry_space_group_name_H-M   'P 1'
+_cell_angle_alpha                90
+_cell_angle_beta                 90
+_cell_angle_gamma                90
+_cell_length_a                   20.0
+_cell_length_b                   20.0
+_cell_length_c                   20.0
+_cell_volume                     8000.0
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Cl  0.334617  0.206096  0.508634
+Cl  0.727059  0.205688  0.492114
+H  0.739191  0.369421  0.507415
+H  0.687352  0.279336  0.560086
+H  0.660561  0.289077  0.476648
+H  0.519368  0.241117  0.474399
+H  0.650541  0.534254  0.509395
+C  0.726914  0.598016  0.505856
+O  0.525942  0.546035  0.535954
+H  0.744746  0.579954  0.458194
+H  0.253128  0.600377  0.505184
+H  0.754055  0.573597  0.545643
+C  0.305306  0.595191  0.492285
+Cl  0.514093  0.341667  0.435893
+C  0.505982  0.605739  0.503121
+O  0.544  0.307981  0.548101
+O  0.755106  0.323206  0.496886
+H  0.537676  0.27436  0.584565
+Cl  0.32794  0.656637  0.451775
+C  0.702551  0.276859  0.508328
+Cl  0.737893  0.674106  0.510184
+H  0.357064  0.304329  0.47033
+H  0.253171  0.349094  0.498246
+O  0.343991  0.590364  0.551626
+H  0.34203  0.302029  0.557181
+C  0.326504  0.282665  0.509223
+O  0.657671  0.583663  0.512205
+H  0.546656  0.514874  0.502789
+H  0.452332  0.28857  0.506471
+Cl  0.474082  0.653727  0.554195
+H  0.329294  0.550464  0.577931
+O  0.258439  0.299374  0.497863
+H  0.549154  0.629273  0.480799
+H  0.312165  0.550556  0.462676
+H  0.470005  0.593943  0.464619
+C  0.504353  0.289892  0.492048
diff --git a/tests/data/cif/molecule-test-simple-unordered-rotated.xyz b/tests/data/cif/molecule-test-simple-unordered-rotated.xyz
new file mode 100644
index 0000000000..b7e5944b68
--- /dev/null
+++ b/tests/data/cif/molecule-test-simple-unordered-rotated.xyz
@@ -0,0 +1,38 @@
+36
+Unnamed001
+Cl            6.692337     4.121912    10.172678     0.000000
+Cl           14.541188     4.113754     9.842276     0.000000
+H            14.783827     7.388420    10.148307     0.000000
+H            13.747030     5.586710    11.201716     0.000000
+H            13.211221     5.781545     9.532957     0.000000
+H            10.387369     4.822332     9.487980     0.000000
+H            13.010824    10.685076    10.187907     0.000000
+C            14.538278    11.960324    10.117127     0.000000
+O            10.518845    10.920696    10.719081     0.000000
+H            14.894920    11.599075     9.163873     0.000000
+H             5.062563    12.007537    10.103684     0.000000
+H            15.081105    11.471935    10.912866     0.000000
+C             6.106126    11.903816     9.845703     0.000000
+Cl           10.281850     6.833336     8.717854     0.000000
+C            10.119636    12.114773    10.062425     0.000000
+O            10.880004     6.159612    10.962013     0.000000
+O            15.102123     6.464113     9.937729     0.000000
+H            10.753513     5.487207    11.691309     0.000000
+Cl            6.558794    13.132745     9.035502     0.000000
+C            14.051011     5.537188    10.166566     0.000000
+Cl           14.757862    13.482130    10.203672     0.000000
+H             7.141276     6.086583     9.406596     0.000000
+H             5.063411     6.981885     9.964925     0.000000
+O             6.879811    11.807289    11.032516     0.000000
+H             6.840595     6.040575    11.143612     0.000000
+C             6.530076     5.653294    10.184469     0.000000
+O            13.153411    11.673261    10.244105     0.000000
+H            10.933127    10.297475    10.055782     0.000000
+H             9.046640     5.771409    10.129425     0.000000
+Cl            9.481642    13.074533    11.083906     0.000000
+H             6.585871    11.009284    11.558620     0.000000
+O             5.168775     5.987481     9.957269     0.000000
+H            10.983073    12.585454     9.615972     0.000000
+H             6.243305    11.011128     9.253524     0.000000
+H             9.400107    11.878870     9.292384     0.000000
+C            10.087053     5.797833     9.840970     0.000000
diff --git a/tests/data/cif/molecule-test-simple-unordered.cif b/tests/data/cif/molecule-test-simple-unordered.cif
new file mode 100644
index 0000000000..97996b8a14
--- /dev/null
+++ b/tests/data/cif/molecule-test-simple-unordered.cif
@@ -0,0 +1,62 @@
+data_Dissolve001
+_journal_name_full               'J. Made Up Cryst.'
+_journal_page_first              1
+_journal_page_last               1
+_journal_volume                  1
+_journal_year                    2024
+_chemical_formula_sum            ''
+_chemical_name_mineral           Fakeabar
+_space_group_IT_number           1
+_symmetry_space_group_name_Hall  'P 1'
+_symmetry_space_group_name_H-M   'P 1'
+_cell_angle_alpha                90
+_cell_angle_beta                 90
+_cell_angle_gamma                90
+_cell_length_a                   20.0
+_cell_length_b                   20.0
+_cell_length_c                   20.0
+_cell_volume                     8000.0
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+C  0.5  0.6  0.5
+Cl  0.5  0.677  0.5
+H  0.5  0.581975  0.449097
+H  0.455901  0.582015  0.52545
+O  0.55796  0.5763  0.533465
+H  0.55796  0.5263  0.533465
+C  0.3  0.6  0.5
+Cl  0.3  0.677  0.5
+H  0.3  0.581975  0.449097
+H  0.255902  0.582015  0.52545
+O  0.357961  0.5763  0.533465
+H  0.357961  0.5263  0.533465
+Cl  0.7  0.677  0.5
+C  0.7  0.6  0.5
+H  0.7  0.581975  0.449097
+H  0.6559  0.582015  0.52545
+O  0.75796  0.5763  0.533465
+H  0.75796  0.5263  0.533465
+O  0.55796  0.2763  0.533465
+C  0.5  0.3  0.5
+Cl  0.5  0.377  0.5
+H  0.5  0.281975  0.449097
+H  0.455901  0.282013  0.52545
+H  0.55796  0.2263  0.533465
+C  0.3  0.3  0.5
+H  0.3  0.281975  0.449097
+Cl  0.3  0.377  0.5
+H  0.255902  0.282013  0.52545
+O  0.357961  0.2763  0.533465
+H  0.357961  0.2263  0.533465
+C  0.7  0.3  0.5
+Cl  0.7  0.377  0.5
+H  0.7  0.281975  0.449097
+H  0.75796  0.2263  0.533465
+H  0.6559  0.282013  0.52545
+O  0.75796  0.2763  0.533465
diff --git a/tests/data/cif/molecule-test-simple-unordered.xyz b/tests/data/cif/molecule-test-simple-unordered.xyz
new file mode 100644
index 0000000000..5314e730d0
--- /dev/null
+++ b/tests/data/cif/molecule-test-simple-unordered.xyz
@@ -0,0 +1,38 @@
+36
+Unnamed001
+C            10.000000    12.000000    10.000000     0.000000
+Cl           10.000000    13.540000    10.000000     0.000000
+H            10.000000    11.639500     8.981950     0.000000
+H             9.118030    11.640300    10.509000     0.000000
+O            11.159200    11.526000    10.669300     0.000000
+H            11.159200    10.526000    10.669300     0.000000
+C             6.000000    12.000000    10.000000     0.000000
+Cl            6.000000    13.540000    10.000000     0.000000
+H             6.000000    11.639500     8.981950     0.000000
+H             5.118030    11.640300    10.509000     0.000000
+O             7.159220    11.526000    10.669300     0.000000
+H             7.159220    10.526000    10.669300     0.000000
+Cl           14.000000    13.540000    10.000000     0.000000
+C            14.000000    12.000000    10.000000     0.000000
+H            14.000000    11.639500     8.981950     0.000000
+H            13.118000    11.640300    10.509000     0.000000
+O            15.159200    11.526000    10.669300     0.000000
+H            15.159200    10.526000    10.669300     0.000000
+O            11.159200     5.525990    10.669300     0.000000
+C            10.000000     6.000000    10.000000     0.000000
+Cl           10.000000     7.540000    10.000000     0.000000
+H            10.000000     5.639490     8.981950     0.000000
+H             9.118030     5.640260    10.509000     0.000000
+H            11.159200     4.525990    10.669300     0.000000
+C             6.000000     6.000000    10.000000     0.000000
+H             6.000000     5.639490     8.981950     0.000000
+Cl            6.000000     7.540000    10.000000     0.000000
+H             5.118030     5.640260    10.509000     0.000000
+O             7.159220     5.525990    10.669300     0.000000
+H             7.159220     4.525990    10.669300     0.000000
+C            14.000000     6.000000    10.000000     0.000000
+Cl           14.000000     7.540000    10.000000     0.000000
+H            14.000000     5.639490     8.981950     0.000000
+H            15.159200     4.525990    10.669300     0.000000
+H            13.118000     5.640260    10.509000     0.000000
+O            15.159200     5.525990    10.669300     0.000000
diff --git a/tests/io/cif.cpp b/tests/io/cif.cpp
index 3394faf66c..4738054de4 100644
--- a/tests/io/cif.cpp
+++ b/tests/io/cif.cpp
@@ -3,6 +3,7 @@
 
 #include "io/import/cif.h"
 #include "classes/empiricalFormula.h"
+#include "io/import/species.h"
 #include "tests/testData.h"
 #include <gtest/gtest.h>
 
@@ -32,6 +33,29 @@ class ImportCIFTest : public ::testing::Test
         EXPECT_EQ(molSp.instances().size(), std::get<1>(info));
         EXPECT_EQ(molSp.species()->nAtoms(), std::get<2>(info));
     }
+    // Check instance consistency with reference coordinates
+    void testInstanceConsistency(const CIFMolecularSpecies &molSp, const Species &referenceCoordinates)
+    {
+        // Get the box from the reference species
+        const auto *box = referenceCoordinates.box();
+
+        // Loop over instances and ensure their stored atoms overlap exactly with one in the reference system
+        for (const auto &instance : molSp.instances())
+        {
+            for (auto &&[instanceAtom, speciesAtom] : zip(instance.localAtoms(), molSp.species()->atoms()))
+            {
+                // Locate the atom in the reference system at the instance atom coordinates
+                auto instanceR = instanceAtom.r();
+                auto spAtomIt = std::find_if(referenceCoordinates.atoms().begin(), referenceCoordinates.atoms().end(),
+                                             [box, instanceR](const auto &refAtom)
+                                             { return box->minimumDistance(refAtom.r(), instanceR) < 0.01; });
+                fmt::print("{}  {} {} {}\n", Elements::symbol(speciesAtom.Z()), instanceAtom.r().x, instanceAtom.r().y,
+                           instanceAtom.r().z);
+                ASSERT_NE(spAtomIt, referenceCoordinates.atoms().end());
+                EXPECT_EQ(spAtomIt->Z(), speciesAtom.Z());
+            }
+        }
+    }
 };
 
 TEST_F(ImportCIFTest, Parse)
@@ -143,4 +167,45 @@ TEST_F(ImportCIFTest, CuBTC)
     cifHandler.setRemoveAtomics(true);
     EXPECT_EQ(cifHandler.molecularSpecies().size(), 0);
 }
+
+TEST_F(ImportCIFTest, MoleculeOrdering)
+{
+    CIFHandler cifHandler;
+    const auto cifFiles = {"cif/molecule-test-simple-ordered.cif", "cif/molecule-test-simple-unordered.cif",
+                           "cif/molecule-test-simple-unordered-rotated.cif"};
+    for (auto cifFile : cifFiles)
+    {
+        // Load the CIF file
+        ASSERT_TRUE(cifHandler.read(cifFile));
+        EXPECT_TRUE(cifHandler.generate());
+
+        EXPECT_EQ(cifHandler.molecularSpecies().size(), 1);
+
+        auto &cifMolecule = cifHandler.molecularSpecies().front();
+        EmpiricalFormula::EmpiricalFormulaMap moleculeFormula = {
+            {Elements::Cl, 1}, {Elements::O, 1}, {Elements::C, 1}, {Elements::H, 3}};
+        testMolecularSpecies(cifMolecule, {EmpiricalFormula::formula(moleculeFormula), 6, 6});
+
+        testInstanceConsistency(cifMolecule, cifHandler.cleanedUnitCellSpecies());
+    }
+}
+
+TEST_F(ImportCIFTest, BigMoleculeOrdering)
+{
+    CIFHandler cifHandler;
+    const auto cifFile = "cif/Bisphen_n_arenes_1517789.cif";
+
+    // Load the CIF file
+    ASSERT_TRUE(cifHandler.read(cifFile));
+    EXPECT_TRUE(cifHandler.generate());
+
+    EXPECT_EQ(cifHandler.molecularSpecies().size(), 1);
+
+    auto &cifMolecule = cifHandler.molecularSpecies().front();
+    EmpiricalFormula::EmpiricalFormulaMap moleculeFormula = {{Elements::O, 6}, {Elements::C, 51}, {Elements::H, 54}};
+    testMolecularSpecies(cifMolecule, {EmpiricalFormula::formula(moleculeFormula), 4, 111});
+
+    testInstanceConsistency(cifMolecule, cifHandler.cleanedUnitCellSpecies());
+}
+
 } // namespace UnitTest

From c36915227e86038b84e87dea87eec5e1287a1a70 Mon Sep 17 00:00:00 2001
From: Noella Spitz <101950441+rhinoella@users.noreply.github.com>
Date: Thu, 29 Feb 2024 16:55:18 +0000
Subject: [PATCH 04/13] Update Compillation Docs for new test method (#1810)

---
 web/docs/userguide/get/compilation.md | 16 ++++------------
 1 file changed, 4 insertions(+), 12 deletions(-)

diff --git a/web/docs/userguide/get/compilation.md b/web/docs/userguide/get/compilation.md
index be98624689..2ffad2769f 100644
--- a/web/docs/userguide/get/compilation.md
+++ b/web/docs/userguide/get/compilation.md
@@ -97,7 +97,7 @@ If you have downloaded the ANTLR4 Java tool and need to specify it explicitly, u
 An example`cmake` command using Ninja to build both the command-line and GUI codes, building ANTLR4 as an external project, and locating the ANTLR4 Java tool in the build directory, would look like this:
 
 ```
-cmake ../ -G Ninja -DGUI:bool=true -DBUILD_ANTLR_RUNTIME:bool=true -DANTLR_EXECUTABLE:path=./antlr-4.8-complete.jar
+cmake ../ -G Ninja -DGUI:bool=true -DBUILD_ANTLR_RUNTIME:bool=true -DANTLR_EXECUTABLE:path=./antlr-4.13.1-complete.jar
 ```
 
 ## Run the Build
@@ -142,19 +142,11 @@ Usage: `-DBUILD_BECHMARKS:bool=true`
 
 Default: `false`
 
-#### `BUILD_SYSTEM_TESTS`
+#### `BUILD_TESTS`
 
-In addition to the main build, also build system tests located in the `tests/` directory.  The system tests run dissolve on a large number of known data sets to confirm that there are no error in those calculations.
+In addition to the main build, also build tests located in the `tests/` directory.  The tests check individual portions of the code for problems, and run Dissolve on a number of known data sets to confirm that there are no errors in those calculations.
 
-Example: `-DBUILD_SYSTEM_TESTS:bool=true`
-
-Default: `false`
-
-#### `BUILD_UNIT_TESTS`
-
-In addition to the main build, also build unit tests located in the `unit/` directory.  The unit tests check individual portions of the dissolve code base for problems.  These tests are not as comprehensive, but they run much quicker than the system tests and provide more precision as to where a bug is arising.
-
-Example: `-DBUILD_UNIT_TESTS:bool=true`
+Example: `-DBUILD_TESTS:bool=true`
 
 Default: `false`
 

From 1b60ce2b4c6b5e04b80208bcbaa38b1fc72f406d Mon Sep 17 00:00:00 2001
From: Noella Spitz <101950441+rhinoella@users.noreply.github.com>
Date: Tue, 5 Mar 2024 15:22:13 +0000
Subject: [PATCH 05/13] 1620 Compare Module GUI Implementation (#1662)

Co-authored-by: Tristan Youngs <tristan.youngs@stfc.ac.uk>
Co-authored-by: Adam Washington <adam.washington@stfc.ac.uk>
Co-authored-by: Danbr4d <laydb3@nottingham.ac.uk>
Co-authored-by: Jared Swift <j.w.swift@outlook.com>
---
 src/classes/CMakeLists.txt                    |   1 -
 src/classes/dataSource.cpp                    | 168 -----
 src/classes/dataSource.h                      | 216 +++++--
 src/gui/keywordWidgets/producers.cpp          |   4 -
 src/keywords/CMakeLists.txt                   |   2 +-
 src/keywords/dataSource.h                     | 176 ++---
 src/keywords/dataSourceBase.cpp               |  11 +-
 src/keywords/dataSourceBase.h                 |  22 +-
 src/math/data1DBase.h                         |   1 -
 src/math/data2DBase.h                         |   2 -
 src/math/data3DBase.h                         |   1 -
 src/math/error.cpp                            |   2 +-
 src/modules/compare/compare.cpp               |  10 +-
 src/modules/compare/compare.h                 |   9 +-
 src/modules/compare/gui/CMakeLists.txt        |   1 +
 src/modules/compare/gui/compareWidget.h       |  47 ++
 src/modules/compare/gui/compareWidget.ui      | 170 +++++
 .../compare/gui/compareWidgetFuncs.cpp        | 102 +++
 src/modules/compare/process.cpp               |  33 +-
 src/modules/widgetProducer.cpp                |   3 +
 tests/data/dissolve/compare/extvsext.dat      | 600 ++++++++++++++++++
 tests/data/dissolve/compare/intvsext.dat      | 599 +++++++++++++++++
 tests/data/dissolve/compare/intvsint.dat      | 599 +++++++++++++++++
 tests/data/dissolve/input/epsr-benzene-3n.txt |  26 +
 tests/modules/CMakeLists.txt                  |   1 +
 tests/modules/compare.cpp                     |  94 +++
 .../modules/checks&tests/compare/_index.md    |   2 +-
 27 files changed, 2551 insertions(+), 351 deletions(-)
 delete mode 100644 src/classes/dataSource.cpp
 create mode 100644 src/modules/compare/gui/CMakeLists.txt
 create mode 100644 src/modules/compare/gui/compareWidget.h
 create mode 100644 src/modules/compare/gui/compareWidget.ui
 create mode 100644 src/modules/compare/gui/compareWidgetFuncs.cpp
 create mode 100644 tests/data/dissolve/compare/extvsext.dat
 create mode 100644 tests/data/dissolve/compare/intvsext.dat
 create mode 100644 tests/data/dissolve/compare/intvsint.dat
 create mode 100644 tests/modules/compare.cpp

diff --git a/src/classes/CMakeLists.txt b/src/classes/CMakeLists.txt
index 0fd44c8741..bf9d140601 100644
--- a/src/classes/CMakeLists.txt
+++ b/src/classes/CMakeLists.txt
@@ -28,7 +28,6 @@ add_library(
   configuration_sites.cpp
   configuration_upkeep.cpp
   coreData.cpp
-  dataSource.cpp
   distributor.cpp
   empiricalFormula.cpp
   isotopeData.cpp
diff --git a/src/classes/dataSource.cpp b/src/classes/dataSource.cpp
deleted file mode 100644
index bade998c27..0000000000
--- a/src/classes/dataSource.cpp
+++ /dev/null
@@ -1,168 +0,0 @@
-// SPDX-License-Identifier: GPL-3.0-or-later
-// Copyright (c) 2024 Team Dissolve and contributors
-
-#include "classes/dataSource.h"
-#include "templates/optionalRef.h"
-#include <type_traits>
-
-// Return enum options for data source types
-EnumOptions<DataSource::DataSourceType> DataSource::dataSourceTypes()
-{
-    return EnumOptions<DataSource::DataSourceType>("DataSourceType", {{Internal, "Internal"}, {External, "External"}});
-}
-
-// Return data name (tag or filename)
-std::string_view DataSource::dataName() const { return dataName_; }
-
-// Return whether or not the data has been sourced and exists
-bool DataSource::dataExists() const
-{
-    return (!internalDataSource_.empty() && dataSourceType_ == Internal) ||
-           (!externalDataSource_.valueless_by_exception() && !data_.valueless_by_exception() && dataSourceType_ == External);
-}
-
-// Return data source type enum
-DataSource::DataSourceType DataSource::dataSourceType() const { return dataSourceType_; }
-
-// Return internal data source
-std::optional<std::string> DataSource::internalDataSource() const
-{
-    if (!internalDataSource_.empty())
-    {
-        return internalDataSource_;
-    }
-    return std::nullopt;
-}
-
-// Return external data source
-DataSource::Format &DataSource::externalDataSource() { return externalDataSource_; }
-
-// Function to source data (only required for internal data sources)
-bool DataSource::sourceData(GenericList &processingModuleData)
-{
-    if (!dataExists())
-    {
-        return false;
-    }
-
-    // For Internal data sources, try to locate the data now
-    if (dataSourceType_ == Internal)
-    {
-        if (std::holds_alternative<Data1D>(data_) || std::holds_alternative<SampledData1D>(data_))
-        {
-            // Locate target data from tag and cast to base
-            auto optData = processingModuleData.searchBase<Data1DBase, Data1D, SampledData1D>(internalDataSource_);
-            if (!optData)
-            {
-                return Messenger::error("No data with tag '{}' exists.\n", internalDataSource_);
-            }
-            // Set data
-            data_ = optData->get();
-        }
-        else
-        {
-            // For other data types just visit the variant
-            return std::visit(
-                [=](auto data)
-                {
-                    // Locate target data from tag
-                    auto optData = processingModuleData.search<const decltype(data)>(internalDataSource_);
-                    if (!optData)
-                    {
-                        return Messenger::error("No data with tag '{}' exists.\n", internalDataSource_);
-                    }
-                    // Set data
-                    data_ = optData->get();
-                    return true;
-                },
-                data_);
-        }
-    }
-
-    // Return whether or not variant contains value
-    return !data_.valueless_by_exception();
-}
-
-// Set internal data source
-void DataSource::addData(std::string_view internalDataSource)
-{
-    dataSourceType_ = Internal;
-    internalDataSource_ = internalDataSource;
-    // Set data name to be data tag
-    dataName_ = internalDataSource;
-}
-
-// Write through specified LineParser
-bool DataSource::serialise(LineParser &parser, std::string_view keywordName, std::string_view prefix) const
-{
-    if (!dataExists())
-    {
-        return false;
-    }
-
-    // Write source: internal/external
-    if (!parser.writeLineF("{}{}  ", prefix, dataSourceTypes().keyword(dataSourceType_)))
-    {
-        return false;
-    }
-
-    // For internal data sources just need to write the tag. Externals write the file and format
-    if (dataSourceType_ == Internal)
-    {
-        if (!parser.writeLineF("'{}'\n", internalDataSource_))
-            return false;
-    }
-    else
-    {
-        return std::visit(
-            [&](auto &data)
-            {
-                // Write filename and format
-                if (!data.writeFilenameAndFormat(parser, prefix))
-                {
-                    return false;
-                }
-
-                // Write extra keywords
-                if (!data.writeBlock(parser, prefix)) // Express as a serialisable value
-                {
-                    return false;
-                }
-
-                // Write extra keywords
-                if (!data.writeBlock(parser, prefix)) // Express as a serialisable value
-                {
-                    return false;
-                }
-
-                // End the block
-                if (!parser.writeLineF("End{}", dataSourceTypes().keyword(External)))
-                {
-                    return false;
-                }
-
-                return true;
-            },
-            externalDataSource_);
-    }
-
-    return true;
-}
-
-// Express as a serialisable value
-SerialisedValue DataSource::serialise() const
-{
-    SerialisedValue result;
-
-    result["dataSourceType"] = dataSourceTypes().keyword(dataSourceType_);
-    if (dataSourceType_ == Internal)
-    {
-        result["data"] = internalDataSource_;
-    }
-    else
-    {
-        result["data"] = std::visit([](auto &data) { return data.serialise(); }, externalDataSource_);
-    }
-
-    return result;
-}
diff --git a/src/classes/dataSource.h b/src/classes/dataSource.h
index 1b9e668b15..22a04a788f 100644
--- a/src/classes/dataSource.h
+++ b/src/classes/dataSource.h
@@ -9,86 +9,228 @@
 #include "io/import/data2D.h"
 #include "io/import/data3D.h"
 #include "items/list.h"
-#include "keywords/dataSourceBase.h"
 #include "math/data1D.h"
 #include "math/data2D.h"
 #include "math/data3D.h"
 #include "math/sampledData1D.h"
-#include <variant>
+#include "module/context.h"
 
-class DataSource
+// Template arguments: data class (Data1D, Data2D ...)
+template <typename DataType> class DataSource : public Serialisable<const CoreData &>
 {
-    public:
-    using DataType = std::variant<Data1D, SampledData1D, Data2D, Data3D>;
-    using Format = std::variant<Data1DImportFileFormat, Data2DImportFileFormat, Data3DImportFileFormat>;
 
     public:
     DataSource() = default;
     ~DataSource() = default;
 
     public:
-    // Data Source Types
+    // Types of data sources allowed
     enum DataSourceType
     {
         Internal,
         External
     };
+
+    public:
     // Return enum options for DataSourceType
-    static EnumOptions<DataSourceType> dataSourceTypes();
+    static EnumOptions<DataSourceType> dataSourceTypes()
+    {
+        return EnumOptions<DataSourceType>("DataSourceType", {{Internal, "Internal"}, {External, "External"}});
+    }
     // Return data source type enum
-    DataSourceType dataSourceType() const;
+    DataSourceType dataSourceType() const { return dataSourceType_; }
 
     /*
      * Data
      */
+
     private:
     // Name of data (tag or filename)
     std::string dataName_;
-    // Type of data being stored
+    // Type of data source being stored
     DataSourceType dataSourceType_;
     // String to hold internal data tag (if internal)
     std::string internalDataSource_;
-    // Variant to hold file and format of external data (if external)
-    Format externalDataSource_;
-    // Variant to hold data
+    // Formatter object
+    typename DataType::Formatter externalDataSource_;
+    // Data object stored
     DataType data_;
 
     public:
     // Return data name
-    std::string_view dataName() const;
+    std::string_view dataName() const { return dataName_; }
     // Return if data exists and has been initialised
-    bool dataExists() const;
-    // Return internal data source
-    std::optional<std::string> internalDataSource() const;
-    // Return external data source
-    Format &externalDataSource();
-    // Source specified data (only required for internal data sources)
-    bool sourceData(GenericList &processingModuleData);
-    // Set internal data source
-    void addData(std::string_view internalDataSource);
-    // Overloaded function to add external data
-    template <class D> void addData(D data, typename D::Formatter &fileAndFormat)
+    bool dataExists() const
+    {
+        return (!internalDataSource_.empty() && dataSourceType_ == Internal) ||
+               (externalDataSource_.hasFilename() && dataSourceType_ == External);
+    }
+
+    // Changes data name to full filepath if data is external
+    void updateNameToPath()
     {
-        dataSourceType_ = External;
-        // Create format object in place in variant
-        externalDataSource_.emplace<typename D::Formatter>(fileAndFormat);
-        data_ = data;
-        // Set data name to be base filename
-        dataName_ = fileAndFormat.filename().substr(fileAndFormat.filename().find_last_of("/\\") + 1);
+        if (dataSourceType_ == External)
+        {
+            dataName_ = externalDataSource_.filename();
+        }
     }
-    // Returns data in the requested type
-    template <class D> D data() const
+
+    std::string_view getFilepath() { return dataSourceType_ == External ? externalDataSource_.filename() : ""; }
+
+    // Obtain data from the relevant source
+    bool sourceData(const ProcessPool &procPool, GenericList &processingModuleData)
     {
-        assert(dataExists());
-        return std::get<D>(data_);
+        if (!dataExists())
+        {
+            return false;
+        }
+        if (dataSourceType_ == Internal)
+        {
+            // Locate target data from tag and cast to base
+            auto optData = processingModuleData.search<const DataType>(internalDataSource_);
+            if (!optData)
+            {
+                return Messenger::error("No data with tag '{}' exists.\n", internalDataSource_);
+            }
+            // Set data
+            data_ = optData->get();
+
+            return true;
+        }
+        else if (dataSourceType_ == External)
+        {
+            // For external datatypes, import the data
+            if (!externalDataSource_.importData(data_, &procPool))
+            {
+                return Messenger::error("Error importing data from '{}'", externalDataSource_.filename());
+            }
+
+            return true;
+        }
+
+        return false;
     }
 
+    // Return the data
+    const DataType &data() const { return data_; }
+
     /*
      * I/O
      */
     public:
+    bool deserialise(LineParser &parser, int startArg, const CoreData &coreData)
+    {
+        if (!DataSource<DataType>::dataSourceTypes().isValid(parser.argsv(0)))
+        {
+            return dataSourceTypes().errorAndPrintValid(parser.argsv(0));
+        }
+
+        // If data is internal
+        if (dataSourceTypes().enumeration(parser.argsv(startArg)) == Internal)
+        {
+            // Add data to dataSource
+            dataSourceType_ = Internal;
+            internalDataSource_ = parser.argsv(startArg + 1);
+            // Set data name to be data tag
+            dataName_ = internalDataSource_;
+            return true;
+        }
+        // If data is external
+        else if (dataSourceTypes().enumeration(parser.argsv(startArg)) == External)
+        {
+            // Read the supplied arguments
+            auto readResult = externalDataSource_.read(parser, startArg + 1,
+                                                       fmt::format("End{}", dataSourceTypes().keyword(External)), coreData);
+            if (readResult == FileAndFormat::ReadResult::UnrecognisedFormat ||
+                readResult == FileAndFormat::ReadResult::UnrecognisedOption)
+            {
+                return Messenger::error("Failed to read file/format for '{}'.\n", parser.argsv(startArg + 2));
+            }
+            else
+            {
+                dataSourceType_ = External;
+                // Set data name to be base filename
+                dataName_ = externalDataSource_.filename().substr(externalDataSource_.filename().find_last_of("/\\") + 1);
+                return true;
+            }
+        }
+        return false;
+    }
+
+    void deserialise(const SerialisedValue &node, const CoreData &coreData)
+    {
+        auto dataSourceType = toml::find<std::string>(node, "dataSourceType");
+        if (dataSourceTypes().enumeration(dataSourceType) == Internal)
+        {
+            dataSourceType_ = Internal;
+            // Set data to be the tag
+            internalDataSource_ = toml::find<std::string>(node, "source");
+            // Set data name to be data tag
+            dataName_ = toml::find<std::string>(node, "source");
+        }
+        // If data source type is external
+        else if (dataSourceTypes().enumeration(dataSourceType) == External)
+        {
+            dataSourceType_ = External;
+            // Read the file and format
+            externalDataSource_.deserialise(node.at("source"), coreData);
+            // Set the data name as root filename
+            dataName_ = externalDataSource_.filename().substr(externalDataSource_.filename().find_last_of("/\\") + 1);
+        }
+    }
+
     // Write through specified LineParser
-    bool serialise(LineParser &parser, std::string_view keywordName, std::string_view prefix) const;
+    bool serialise(LineParser &parser, std::string_view keywordName, std::string_view prefix) const
+    {
+        // Write source: internal/external
+        if (!parser.writeLineF("  {}{}", prefix, dataSourceTypes().keyword(dataSourceType_)))
+        {
+            return false;
+        }
+
+        // If data is internal
+        if (dataSourceType_ == Internal)
+        {
+            if (!parser.writeLineF("  '{}'\n", internalDataSource_))
+                return false;
+        }
+
+        else if (dataSourceType_ == External)
+        {
+            // Write filename and format
+            if (!externalDataSource_.writeFilenameAndFormat(parser, "  "))
+            {
+                return false;
+            }
+
+            // Write extra keywords
+            if (!externalDataSource_.writeBlock(parser, fmt::format("  {}", prefix)))
+            {
+                return false;
+            }
+
+            // End the block
+            if (!parser.writeLineF("      End{}\n", dataSourceTypes().keyword(External)))
+            {
+                return false;
+            }
+
+            return true;
+        }
+
+        return true;
+    }
     // Express as a serialisable value
-    SerialisedValue serialise() const;
+    SerialisedValue serialise() const
+    {
+        if (dataSourceType_ == Internal)
+        {
+            return {{"dataSourceType", dataSourceTypes().keyword(dataSourceType_)}, {"source", internalDataSource_}};
+        }
+        else
+        {
+            return {{"dataSourceType", dataSourceTypes().keyword(dataSourceType_)},
+                    {"source", externalDataSource_.serialise()}};
+        }
+    }
 };
diff --git a/src/gui/keywordWidgets/producers.cpp b/src/gui/keywordWidgets/producers.cpp
index f07356636d..ca0879d644 100644
--- a/src/gui/keywordWidgets/producers.cpp
+++ b/src/gui/keywordWidgets/producers.cpp
@@ -41,7 +41,6 @@
 #include "io/import/data2D.h"
 #include "io/import/data3D.h"
 #include "keywords/dataSource.h"
-#include "keywords/dataSourceBase.h"
 #include "keywords/elementVector.h"
 #include "keywords/expression.h"
 #include "keywords/nodeBranch.h"
@@ -87,9 +86,6 @@ KeywordWidgetProducer::KeywordWidgetProducer()
 
     // Keywords with no widgets
     registerNullProducer<DataSourceKeywordBase>();
-    registerNullProducer<DataSourceKeyword<Data1D>>();
-    registerNullProducer<DataSourceKeyword<Data2D>>();
-    registerNullProducer<DataSourceKeyword<Data3D>>();
     registerNullProducer<ElementVectorKeyword>();
     registerNullProducer<ExpressionKeyword>();
     registerNullProducer<NodeBranchKeyword>();
diff --git a/src/keywords/CMakeLists.txt b/src/keywords/CMakeLists.txt
index d4d4b0083b..0d375e2362 100644
--- a/src/keywords/CMakeLists.txt
+++ b/src/keywords/CMakeLists.txt
@@ -40,8 +40,8 @@ add_library(
   bool.h
   configuration.h
   configurationVector.h
-  dataSourceBase.h
   dataSource.h
+  dataSourceBase.h
   double.h
   elementVector.h
   enumOptions.h
diff --git a/src/keywords/dataSource.h b/src/keywords/dataSource.h
index 447baacd24..7e3bdb66c8 100644
--- a/src/keywords/dataSource.h
+++ b/src/keywords/dataSource.h
@@ -3,6 +3,7 @@
 
 #pragma once
 
+#include "classes/dataSource.h"
 #include "io/import/data1D.h"
 #include "io/import/data2D.h"
 #include "io/import/data3D.h"
@@ -13,20 +14,35 @@
 #include "templates/optionalRef.h"
 #include <queue>
 
-// Keyword managing a DataSource
+// Keyword managing data sources
+// Template arguments: data class (Data1D, Data2D ...)
 template <class DataType> class DataSourceKeyword : public DataSourceKeywordBase
 {
+    // Typedef
     public:
-    explicit DataSourceKeyword(std::vector<DataSourceKeywordBase::DataPair> &dataSources, std::string_view endKeyword)
-        : DataSourceKeywordBase(dataSources, endKeyword){};
+    using DataPair = std::pair<std::shared_ptr<DataSource<DataType>>, std::shared_ptr<DataSource<DataType>>>;
+
+    public:
+    DataSourceKeyword(std::vector<DataPair> &dataSources, std::string_view endKeyword)
+        : DataSourceKeywordBase(), dataSources_(dataSources), endKeyword_(endKeyword)
+    {
+    }
     ~DataSourceKeyword() override = default;
 
     /*
      * Data
      */
     private:
-    // Format object for the data
-    typename DataType::Formatter format_;
+    // Vector of data source pairs
+    std::vector<DataPair> &dataSources_;
+    // End keyword
+    const std::string endKeyword_;
+    // Gets path basename
+    std::string_view getBasename(std::string_view filename) const { return filename.substr(filename.find_last_of("/\\") + 1); }
+
+    public:
+    // Return data source pairs
+    std::vector<DataPair> &dataSources() { return dataSources_; }
 
     /*
      * Arguments
@@ -40,13 +56,15 @@ template <class DataType> class DataSourceKeyword : public DataSourceKeywordBase
     bool deserialise(LineParser &parser, int startArg, const CoreData &coreData) override
     {
         // Emplacing back on data vector and getting the reference to the objects
-        DataSource dataSourceA, dataSourceB;
+        auto &[dataSourceA, dataSourceB] =
+            dataSources_.emplace_back(std::make_shared<DataSource<DataType>>(), std::make_shared<DataSource<DataType>>());
         // Create a queue for the dataSource objects
-        std::queue<DataSource *> sourceQueue({&dataSourceA, &dataSourceB});
+        std::queue<std::shared_ptr<DataSource<DataType>>> sourceQueue({dataSourceA, dataSourceB});
 
         // Read the next line
         if (parser.getArgsDelim(LineParser::Defaults) != LineParser::Success)
         {
+            dataSources_.pop_back();
             return false;
         }
 
@@ -58,53 +76,40 @@ template <class DataType> class DataSourceKeyword : public DataSourceKeywordBase
                 break;
             }
             // If data source type supplied is valid
-            if (!DataSource::dataSourceTypes().isValid(parser.argsv(0)))
+            if (!sourceQueue.front()->deserialise(parser, 0, coreData))
             {
                 // If not, print accepted options
-                return DataSource::dataSourceTypes().errorAndPrintValid(parser.argsv(0));
+                dataSources_.pop_back();
+                return false;
             }
 
-            // Next parse depends on whether we have internal / external data
-            if (DataSource::dataSourceTypes().enumeration(parser.argsv(0)) == DataSource::Internal)
-            {
-                // Add data to dataSource
-                sourceQueue.front()->addData(parser.argsv(1));
-                // Remove dataSource from queue
-                sourceQueue.pop();
-            }
-            else if (DataSource::dataSourceTypes().enumeration(parser.argsv(0)) == DataSource::External)
+            // Check to make sure we don't have the same names
+            for (auto &[existingSourceA, existingSourceB] : dataSources_)
             {
-                // Initialise data and format objects
-                DataType data;
-                typename DataType::Formatter format;
-
-                // Read the supplied arguments
-                if (format.read(parser, 1, fmt::format("End{}", DataSource::dataSourceTypes().keyword(DataSource::External)),
-                                coreData) != FileAndFormat::ReadResult::Success)
+                if (getBasename(existingSourceA->dataName()) == getBasename(sourceQueue.front()->dataName()))
                 {
-                    return false;
+                    if (existingSourceA->getFilepath() != sourceQueue.front()->getFilepath())
+                    {
+                        existingSourceA->updateNameToPath();
+                        sourceQueue.front()->updateNameToPath();
+                    }
                 }
-
-                // Import the data
-                if (!format.importData(data, parser.processPool()))
+                if (getBasename(existingSourceB->dataName()) == getBasename(sourceQueue.front()->dataName()))
                 {
-                    return false;
+                    if (existingSourceB->getFilepath() != sourceQueue.front()->getFilepath())
+                    {
+                        existingSourceB->updateNameToPath();
+                        sourceQueue.front()->updateNameToPath();
+                    }
                 }
-
-                // Add data to dataSource
-                sourceQueue.front()->addData(data, format);
-                // Remove dataSource from queue
-                sourceQueue.pop();
-            }
-            else
-            {
-                return Messenger::error("Unsupported data source type '{}' provided to keyword '{}'\n", parser.argsv(0),
-                                        name());
             }
 
+            sourceQueue.pop();
+
             // Read the next line
             if (parser.getArgsDelim() != LineParser::Success)
             {
+                dataSources_.pop_back();
                 return false;
             }
 
@@ -115,8 +120,6 @@ template <class DataType> class DataSourceKeyword : public DataSourceKeywordBase
             }
         }
 
-        dataSources_.emplace_back(std::make_pair(dataSourceA, dataSourceB));
-
         return true;
     }
 
@@ -132,19 +135,19 @@ template <class DataType> class DataSourceKeyword : public DataSourceKeywordBase
             }
 
             // Serialise the first data source
-            if (!dataSourceA.serialise(parser, keywordName, prefix))
+            if (!dataSourceA->serialise(parser, keywordName, prefix))
             {
                 return false;
             }
 
             // Skip to next iteration if dataSourceB is undefined
-            if (!dataSourceB.dataExists())
+            if (!dataSourceB->dataExists())
             {
                 continue;
             }
 
             // Serialise the second data source (optional)
-            if (!dataSourceB.serialise(parser, keywordName, prefix))
+            if (!dataSourceB->serialise(parser, keywordName, prefix))
             {
                 return false;
             }
@@ -164,56 +167,59 @@ template <class DataType> class DataSourceKeyword : public DataSourceKeywordBase
         return fromVector(dataSources_,
                           [](const auto &item) -> SerialisedValue
                           {
-                              SerialisedValue result = SerialisedValue::array_type{};
                               auto &[dataSourceA, dataSourceB] = item;
-                              result.push_back(dataSourceA.serialise());
-                              // If optional second data source exists
-                              if (dataSourceB.dataExists())
+                              if (dataSourceB->dataExists())
                               {
-                                  result.push_back(dataSourceB.serialise());
+                                  return {{"dataSourceA", dataSourceA->serialise()}, {"dataSourceB", dataSourceB->serialise()}};
+                              }
+                              else
+                              {
+                                  return {{"dataSourceA", dataSourceA->serialise()}};
                               }
-                              return result;
                           });
     }
     // Read values from a serialisable value
     void deserialise(const SerialisedValue &node, const CoreData &coreData) override
     {
-        // Emplacing back on data vector and getting the reference to the objects
-        DataSource dataSourceA, dataSourceB;
-        // Create a queue for the dataSource objects
-        std::queue<DataSource *> sourceQueue({&dataSourceA, &dataSourceB});
-
         toVector(node,
-                 [this, &coreData, &sourceQueue](const auto &item)
+                 [this, &coreData](const auto &dataPair)
                  {
-                     // If data source type is internal
-                     if (DataSource::dataSourceTypes().enumeration(toml::find<std::string>(item, "dataSourceType")) ==
-                             DataSource::Internal &&
-                         !sourceQueue.empty())
-                     {
-                         // Add data to dataSource
-                         sourceQueue.front()->addData(toml::find<std::string>(item, "data"));
-                         // Remove dataSource from queue
-                         sourceQueue.pop();
-                     }
-                     // If data source type is external
-                     else if (!sourceQueue.empty())
-                     {
-                         DataType data;
-                         typename DataType::Formatter format;
-
-                         // Deserialise FileAndFormat
-                         format.deserialise(item.at("data"), coreData);
-                         // Import data
-                         format.importData(data);
-
-                         // Add data to dataSource
-                         sourceQueue.front()->addData(toml::find<std::string>(item, "data"));
-                         // Remove dataSource from queue
-                         sourceQueue.pop();
-                     }
+                     // Emplacing back on data vector and getting the reference to the objects
+                     auto &[dataSourceA, dataSourceB] = dataSources_.emplace_back(std::make_shared<DataSource<DataType>>(),
+                                                                                  std::make_shared<DataSource<DataType>>());
+                     // Create a queue for the dataSource objects
+                     std::queue<std::shared_ptr<DataSource<DataType>>> sourceQueue({dataSourceA, dataSourceB});
+
+                     toMap(dataPair,
+                           [this, &coreData, &sourceQueue](const auto &key, const auto &dataSource)
+                           {
+                               if (sourceQueue.empty())
+                                   return;
+                               // Add data to dataSource
+                               sourceQueue.front()->deserialise(dataSource, coreData);
+                               // Check to make sure we don't have the same names
+                               for (auto &[existingSourceA, existingSourceB] : dataSources_)
+                               {
+                                   if (getBasename(existingSourceA->dataName()) == getBasename(sourceQueue.front()->dataName()))
+                                   {
+                                       if (existingSourceA->getFilepath() != sourceQueue.front()->getFilepath())
+                                       {
+                                           existingSourceA->updateNameToPath();
+                                           sourceQueue.front()->updateNameToPath();
+                                       }
+                                   }
+                                   if (getBasename(existingSourceB->dataName()) == getBasename(sourceQueue.front()->dataName()))
+                                   {
+                                       if (existingSourceB->getFilepath() != sourceQueue.front()->getFilepath())
+                                       {
+                                           existingSourceB->updateNameToPath();
+                                           sourceQueue.front()->updateNameToPath();
+                                       }
+                                   }
+                               }
+                               // Remove dataSource from queue
+                               sourceQueue.pop();
+                           });
                  });
-
-        dataSources_.emplace_back(std::make_pair(dataSourceA, dataSourceB));
     }
 };
diff --git a/src/keywords/dataSourceBase.cpp b/src/keywords/dataSourceBase.cpp
index 3528cd5f15..191e76dbec 100644
--- a/src/keywords/dataSourceBase.cpp
+++ b/src/keywords/dataSourceBase.cpp
@@ -1,10 +1,3 @@
-#include "keywords/dataSource.h"
+#include "keywords/dataSourceBase.h"
 
-DataSourceKeywordBase::DataSourceKeywordBase(std::vector<DataSourceKeywordBase::DataPair> &dataSources,
-                                             std::string_view endKeyword)
-    : KeywordBase(typeid(this)), dataSources_(dataSources), endKeyword_(endKeyword)
-{
-}
-
-// Returns reference to module data
-std::vector<DataSourceKeywordBase::DataPair> &DataSourceKeywordBase::dataSources() { return dataSources_; }
\ No newline at end of file
+DataSourceKeywordBase::DataSourceKeywordBase() : KeywordBase(typeid(this)) {}
\ No newline at end of file
diff --git a/src/keywords/dataSourceBase.h b/src/keywords/dataSourceBase.h
index 1f4d0f194b..d3c51e27dc 100644
--- a/src/keywords/dataSourceBase.h
+++ b/src/keywords/dataSourceBase.h
@@ -6,32 +6,14 @@
 #include "base/enumOptions.h"
 #include "classes/dataSource.h"
 #include "io/fileAndFormat.h"
+#include "keywords/base.h"
 #include "math/dataBase.h"
 
-// Forward Declarations
-class DataSource;
-
 // Base keyword for data source
 class DataSourceKeywordBase : public KeywordBase
 {
-    // Typedef
-    public:
-    using DataPair = std::pair<DataSource, DataSource>;
 
     public:
-    DataSourceKeywordBase(std::vector<DataPair> &dataSources, std::string_view endKeyword);
+    DataSourceKeywordBase();
     ~DataSourceKeywordBase() override = default;
-
-    /*
-     * Data
-     */
-    protected:
-    // End keyword
-    const std::string endKeyword_;
-    // Reference to module data
-    std::vector<DataPair> &dataSources_;
-
-    public:
-    // Returns reference to module data
-    std::vector<DataPair> &dataSources();
 };
\ No newline at end of file
diff --git a/src/math/data1DBase.h b/src/math/data1DBase.h
index 2424a81f1c..a61073d5a0 100644
--- a/src/math/data1DBase.h
+++ b/src/math/data1DBase.h
@@ -12,7 +12,6 @@ class Data1DImportFileFormat;
 // Data 1D Base
 class Data1DBase : public DataBase
 {
-
     /*
      * Type Definitions
      */
diff --git a/src/math/data2DBase.h b/src/math/data2DBase.h
index 8d111ee9db..06004178ea 100644
--- a/src/math/data2DBase.h
+++ b/src/math/data2DBase.h
@@ -3,7 +3,6 @@
 
 #pragma once
 
-#include "io/import/data2D.h"
 #include "math/dataBase.h"
 #include "templates/array2D.h"
 
@@ -13,7 +12,6 @@ class Data2DImportFileFormat;
 // Data 2D Base
 class Data2DBase : public DataBase
 {
-
     /*
      * Type Definitions
      */
diff --git a/src/math/data3DBase.h b/src/math/data3DBase.h
index 7a76a71152..4f425db29d 100644
--- a/src/math/data3DBase.h
+++ b/src/math/data3DBase.h
@@ -3,7 +3,6 @@
 
 #pragma once
 
-#include "io/import/data3D.h"
 #include "math/dataBase.h"
 #include "templates/array3D.h"
 
diff --git a/src/math/error.cpp b/src/math/error.cpp
index fb279087dc..71d4bcf202 100644
--- a/src/math/error.cpp
+++ b/src/math/error.cpp
@@ -25,7 +25,7 @@ EnumOptions<ErrorType> errorTypes()
 
 std::string errorReportString(const ErrorReport &errorReport)
 {
-    return fmt::format("{} between datasets is {:e} over {:e} < x < {:e} ({} points).\n",
+    return fmt::format("{} error between datasets is {:e} over {:e} < x < {:e} ({} points).\n",
                        errorTypes().keyword(errorReport.errorType), errorReport.error, errorReport.firstX, errorReport.lastX,
                        errorReport.nPointsConsidered);
 }
diff --git a/src/modules/compare/compare.cpp b/src/modules/compare/compare.cpp
index 721fc9988b..cf214d5769 100644
--- a/src/modules/compare/compare.cpp
+++ b/src/modules/compare/compare.cpp
@@ -8,11 +8,15 @@
 CompareModule::CompareModule() : Module(ModuleTypes::Compare)
 {
     keywords_.setOrganisation("Options");
-    keywords_.add<DataSourceKeyword<Data1D>>("Data1D", "Specify one-dimensional test reference data", dataSources_,
+    keywords_.add<DataSourceKeyword<Data1D>>("Data1D", "Specify one-dimensional test reference data", data1dSources_,
                                              "EndData1D");
     keywords_.add<EnumOptionsKeyword<Error::ErrorType>>("ErrorType", "Type of error calculation to use", errorType_,
                                                         Error::errorTypes());
-    keywords_.add<RangeVectorKeyword>("RFactorRanges", "Ranges over which to calculate RFactors", ranges_);
+    keywords_.add<RangeVectorKeyword>("ErrorRange", "Ranges over which to calculate RFactors", ranges_);
 }
 
-const std::vector<DataSourceKeywordBase::DataPair> &CompareModule::dataSources() { return dataSources_; }
+const std::vector<DataSourceKeyword<Data1D>::DataPair> &CompareModule::data1dSources() const { return data1dSources_; }
+const std::map<const DataSourceKeyword<Data1D>::DataPair *, RangeErrorPair> &CompareModule::data1dSourcesErrors() const
+{
+    return data1dSourcesErrors_;
+}
diff --git a/src/modules/compare/compare.h b/src/modules/compare/compare.h
index 96f6826838..fbbc96ad92 100644
--- a/src/modules/compare/compare.h
+++ b/src/modules/compare/compare.h
@@ -10,7 +10,6 @@
 #include "keywords/dataSource.h"
 #include "main/dissolve.h"
 #include "math/data1D.h"
-#include "math/data1DBase.h"
 #include "math/data2D.h"
 #include "math/data3D.h"
 #include "math/error.h"
@@ -33,15 +32,19 @@ class CompareModule : public Module
      */
     private:
     // Data stored in the keyword
-    std::vector<DataSourceKeywordBase::DataPair> dataSources_;
+    std::vector<DataSourceKeyword<Data1D>::DataPair> data1dSources_;
     // Method of error calculation to use
     Error::ErrorType errorType_{Error::EuclideanError};
     // Ranges to calculate error over
     std::vector<Range> ranges_;
+    // Mapping from data pair to ranges and error
+    std::map<const DataSourceKeyword<Data1D>::DataPair *, RangeErrorPair> data1dSourcesErrors_;
 
     public:
     // Return data sources
-    const std::vector<DataSourceKeywordBase::DataPair> &dataSources();
+    const std::vector<DataSourceKeyword<Data1D>::DataPair> &data1dSources() const;
+    // Return errors
+    const std::map<const DataSourceKeyword<Data1D>::DataPair *, RangeErrorPair> &data1dSourcesErrors() const;
 
     /*
      * Processing
diff --git a/src/modules/compare/gui/CMakeLists.txt b/src/modules/compare/gui/CMakeLists.txt
new file mode 100644
index 0000000000..96d0542fbc
--- /dev/null
+++ b/src/modules/compare/gui/CMakeLists.txt
@@ -0,0 +1 @@
+dissolve_add_module_gui(compare)
diff --git a/src/modules/compare/gui/compareWidget.h b/src/modules/compare/gui/compareWidget.h
new file mode 100644
index 0000000000..49445b02b9
--- /dev/null
+++ b/src/modules/compare/gui/compareWidget.h
@@ -0,0 +1,47 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "modules/compare/gui/ui_compareWidget.h"
+#include "modules/widget.h"
+#include <QPushButton>
+#include <QTableWidget>
+
+// Forward Declarations
+class CompareModule;
+class DataViewer;
+
+// Module Widget
+class CompareModuleWidget : public ModuleWidget
+{
+    // All Qt declarations derived from QObject must include this macro
+    Q_OBJECT
+
+    public:
+    CompareModuleWidget(QWidget *parent, CompareModule *module, Dissolve &dissolve);
+    ~CompareModuleWidget() override = default;
+
+    private:
+    // Associated Module
+    CompareModule *module_;
+
+    /*
+     * UI
+     */
+    private:
+    // Main form declaration
+    Ui::CompareModuleWidget ui_;
+    // DataViewers contained within this widget
+    DataViewer *graph_;
+
+    public:
+    // Update controls within widget
+    void updateControls(const Flags<ModuleWidget::UpdateFlags> &updateFlags = {}) override;
+
+    /*
+     * Widgets / Functions
+     */
+    private Q_SLOTS:
+    void on_Data1DButton_clicked(bool checked);
+};
diff --git a/src/modules/compare/gui/compareWidget.ui b/src/modules/compare/gui/compareWidget.ui
new file mode 100644
index 0000000000..a4f3aa314e
--- /dev/null
+++ b/src/modules/compare/gui/compareWidget.ui
@@ -0,0 +1,170 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>CompareModuleWidget</class>
+ <widget class="QWidget" name="CompareModuleWidget">
+  <property name="geometry">
+   <rect>
+    <x>0</x>
+    <y>0</y>
+    <width>929</width>
+    <height>669</height>
+   </rect>
+  </property>
+  <property name="sizePolicy">
+   <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+    <horstretch>0</horstretch>
+    <verstretch>0</verstretch>
+   </sizepolicy>
+  </property>
+  <property name="font">
+   <font>
+    <pointsize>8</pointsize>
+   </font>
+  </property>
+  <property name="windowTitle">
+   <string>Compare Controls</string>
+  </property>
+  <layout class="QVBoxLayout" name="verticalLayout">
+   <property name="spacing">
+    <number>4</number>
+   </property>
+   <property name="leftMargin">
+    <number>0</number>
+   </property>
+   <property name="topMargin">
+    <number>0</number>
+   </property>
+   <property name="rightMargin">
+    <number>0</number>
+   </property>
+   <property name="bottomMargin">
+    <number>0</number>
+   </property>
+   <item>
+   <layout class="QHBoxLayout" name="horizontalLayout_4">
+    <item>
+    <layout class="QHBoxLayout" name="ButtonLayout">
+     <property name="spacing">
+      <number>0</number>
+     </property>
+     <item>
+      <widget class="QPushButton" name="Data1DButton">
+       <property name="checkable">
+        <bool>true</bool>
+       </property>
+       <property name="autoExclusive">
+        <bool>true</bool>
+       </property>
+       <property name="text">
+        <string>Data1D</string>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QPushButton" name="Data2DButton">
+       <property name="checkable">
+        <bool>true</bool>
+       </property>
+       <property name="autoExclusive">
+        <bool>true</bool>
+       </property>
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+       <property name="text">
+        <string>Data2D</string>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QPushButton" name="Data3DButton">
+       <property name="checkable">
+        <bool>true</bool>
+       </property>
+       <property name="autoExclusive">
+        <bool>true</bool>
+       </property>
+       <property name="text">
+        <string>Data3D</string>
+       </property>
+       <property name="enabled">
+          <bool>false</bool>
+        </property>
+      </widget>
+     </item>
+    </layout>
+    </item>
+    <item>
+      <spacer name="horizontalSpacer">
+       <property name="orientation">
+        <enum>Qt::Horizontal</enum>
+       </property>
+       <property name="sizeHint" stdset="0">
+        <size>
+         <width>40</width>
+         <height>20</height>
+        </size>
+       </property>
+      </spacer>
+     </item>
+    </layout>
+   </item>
+   <item>
+    <widget class="QFrame" name="PlotFrame">
+     <property name="sizePolicy">
+      <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
+     </property>
+     <property name="acceptDrops">
+      <bool>true</bool>
+     </property>
+     <property name="frameShape">
+      <enum>QFrame::StyledPanel</enum>
+     </property>
+     <property name="frameShadow">
+      <enum>QFrame::Sunken</enum>
+     </property>
+     <layout class="QHBoxLayout" name="horizontalLayout_17">
+      <property name="spacing">
+       <number>0</number>
+      </property>
+      <property name="leftMargin">
+       <number>0</number>
+      </property>
+      <property name="topMargin">
+       <number>0</number>
+      </property>
+      <property name="rightMargin">
+       <number>0</number>
+      </property>
+      <property name="bottomMargin">
+       <number>0</number>
+      </property>
+      <item>
+       <widget class="DataWidget" name="PlotWidget" native="true">
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Expanding" vsizetype="Preferred">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+       </widget>
+      </item>
+     </layout>
+    </widget>
+   </item>
+  </layout>
+ </widget>
+ <customwidgets>
+  <customwidget>
+   <class>DataWidget</class>
+   <extends>QWidget</extends>
+   <header>gui/dataWidget.h</header>
+   <container>1</container>
+  </customwidget>
+ </customwidgets>
+ <resources/>
+ <connections/>
+</ui>
diff --git a/src/modules/compare/gui/compareWidgetFuncs.cpp b/src/modules/compare/gui/compareWidgetFuncs.cpp
new file mode 100644
index 0000000000..05e887ded6
--- /dev/null
+++ b/src/modules/compare/gui/compareWidgetFuncs.cpp
@@ -0,0 +1,102 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "gui/render/renderableData1D.h"
+#include "main/dissolve.h"
+#include "modules/compare/compare.h"
+#include "modules/compare/gui/compareWidget.h"
+
+CompareModuleWidget::CompareModuleWidget(QWidget *parent, CompareModule *module, Dissolve &dissolve)
+    : ModuleWidget(parent, dissolve), module_(module)
+{
+    // Set up user interface
+    ui_.setupUi(this);
+
+    refreshing_ = true;
+
+    // Check data1D button by default
+    ui_.Data1DButton->setChecked(true);
+
+    // Set up the main graph
+    graph_ = ui_.PlotWidget->dataViewer();
+
+    // -- Set view
+    graph_->view().setViewType(View::FlatXYView);
+    graph_->view().axes().setMax(0, 10.0);
+    graph_->view().axes().setMin(1, -1.0);
+    graph_->view().axes().setMax(1, 1.0);
+    graph_->view().setAutoFollowType(View::AllAutoFollow);
+    graph_->groupManager().setVerticalShiftAmount(RenderableGroupManager::TwoVerticalShift);
+
+    // -- Set group styling
+    graph_->groupManager().setGroupFixedColour("Delta", StockColours::BlackStockColour);
+    graph_->groupManager().setGroupColouring("Delta", RenderableGroup::FixedGroupColouring);
+    graph_->groupManager().setGroupStipple("Delta", LineStipple::QuarterDashStipple);
+    graph_->groupManager().setGroupVerticalShifting("Delta", RenderableGroup::IndividualVerticalShifting);
+
+    graph_->groupManager().setGroupFixedColour("DataA", StockColours::RedStockColour);
+    graph_->groupManager().setGroupColouring("DataA", RenderableGroup::FixedGroupColouring);
+    graph_->groupManager().setGroupVerticalShifting("DataA", RenderableGroup::IndividualVerticalShifting);
+
+    graph_->groupManager().setGroupFixedColour("DataB", StockColours::LightGreenStockColour);
+    graph_->groupManager().setGroupColouring("DataB", RenderableGroup::FixedGroupColouring);
+    graph_->groupManager().setGroupVerticalShifting("DataB", RenderableGroup::IndividualVerticalShifting);
+
+    refreshing_ = false;
+    updateControls(ModuleWidget::RecreateRenderablesFlag);
+}
+
+/*
+ * UI
+ */
+
+// Update controls within widget
+void CompareModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &updateFlags)
+{
+
+    if (updateFlags.isSet(ModuleWidget::RecreateRenderablesFlag) || ui_.PlotWidget->dataViewer()->renderables().empty())
+    {
+        refreshing_ = true;
+
+        ui_.PlotWidget->clearRenderableData();
+
+        // Create the renderables for Data1D
+        if (ui_.Data1DButton->isChecked())
+        {
+            auto dSourceCount = 1;
+            for (auto &[dataSourceA, dataSourceB] : module_->data1dSources())
+            {
+                // Render the difference (delta) between the datasets
+                graph_->createRenderable<RenderableData1D>(fmt::format("{}//Pair{}_Delta", module_->name(), dSourceCount),
+                                                           "Delta", "Delta");
+                // Render DataA in the pair
+                graph_->createRenderable<RenderableData1D>(fmt::format("{}//Pair{}_DataA", module_->name(), dSourceCount),
+                                                           fmt::format("{}", dataSourceA->dataName()), "DataA");
+                // Render DataB in the pair
+                graph_->createRenderable<RenderableData1D>(fmt::format("{}//Pair{}_DataB", module_->name(), dSourceCount),
+                                                           fmt::format("{}", dataSourceB->dataName()), "DataB");
+
+                // Validate renderables if they need it
+                graph_->validateRenderables(dissolve_.processingModuleData());
+
+                graph_->view().axes().setMax(1, std::max(dataSourceA->data().maxValue(), dataSourceB->data().maxValue()) + 5.0);
+
+                ++dSourceCount;
+            }
+        }
+
+        ui_.PlotWidget->updateToolbar();
+
+        graph_->postRedisplay();
+
+        refreshing_ = false;
+    }
+}
+
+void CompareModuleWidget::on_Data1DButton_clicked(bool checked)
+{
+    if (checked)
+    {
+        updateControls(ModuleWidget::RecreateRenderablesFlag);
+    }
+}
\ No newline at end of file
diff --git a/src/modules/compare/process.cpp b/src/modules/compare/process.cpp
index 318a6976b6..4f62fb10a3 100644
--- a/src/modules/compare/process.cpp
+++ b/src/modules/compare/process.cpp
@@ -1,43 +1,46 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "classes/dataSource.h"
 #include "math/interpolator.h"
 #include "modules/compare/compare.h"
 
 Module::ExecutionResult CompareModule::process(ModuleContext &moduleContext)
 {
-    // Mapping from data pair to ranges and error
-    std::map<DataSourceKeywordBase::DataPair *, RangeErrorPair> dataSourcesErrors;
-
     auto index = 1;
-    for (auto &dataPair : dataSources_)
+    for (auto &dataPair : data1dSources_)
     {
         /*
          * Preparing data
          */
 
         // Check to make sure the data exists
-        if (!dataPair.first.dataExists() || !dataPair.second.dataExists())
+        if (!dataPair.first->dataExists() || !dataPair.second->dataExists())
         {
+            Messenger::print("Skipping {} and {}", dataPair.first->dataName(), dataPair.second->dataName());
             continue;
         }
 
         // Set the ranges in the map to reference the ranges_ vector
-        auto &ranges = dataSourcesErrors[&dataPair].first;
+        auto &ranges = data1dSourcesErrors_[&dataPair].first;
         ranges = ranges_;
 
         // Source the data
-        if (!dataPair.first.sourceData(moduleContext.dissolve().processingModuleData()))
+        if (!dataPair.first->sourceData(moduleContext.processPool(), moduleContext.dissolve().processingModuleData()))
         {
+            Messenger::print("Skipping {} and {}: could not source data for {}", dataPair.first->dataName(),
+                             dataPair.second->dataName(), dataPair.first->dataName());
             continue;
         }
-        if (!dataPair.second.sourceData(moduleContext.dissolve().processingModuleData()))
+        if (!dataPair.second->sourceData(moduleContext.processPool(), moduleContext.dissolve().processingModuleData()))
         {
+            Messenger::print("Skipping {} and {}: could not source data for {}", dataPair.first->dataName(),
+                             dataPair.second->dataName(), dataPair.second->dataName());
             continue;
         }
 
-        auto dataA = dataPair.first.data<Data1D>();
-        auto dataB = dataPair.second.data<Data1D>();
+        auto dataA = dataPair.first->data();
+        auto dataB = dataPair.second->data();
 
         /*
          * Save Data
@@ -60,12 +63,12 @@ Module::ExecutionResult CompareModule::process(ModuleContext &moduleContext)
         ranges.insert(ranges.begin(), totalRange);
 
         // Set the error vector to be the same size as the ranges
-        dataSourcesErrors[&dataPair].second.resize(ranges.size());
+        data1dSourcesErrors_[&dataPair].second.resize(ranges.size());
 
-        Messenger::print("Errors between {} and {}", dataPair.first.dataName(), dataPair.second.dataName());
+        Messenger::print("Errors between {} and {}", dataPair.first->dataName(), dataPair.second->dataName());
 
         // Loop through the the range & error vectors, calculating and reporting the errors
-        for (auto &&[range, error] : zip(ranges, dataSourcesErrors[&dataPair].second))
+        for (auto &&[range, error] : zip(ranges, data1dSourcesErrors_[&dataPair].second))
         {
             auto errorReport = Error::error(errorType_, dataA, dataB, range);
             error = errorReport.error;
@@ -81,6 +84,8 @@ Module::ExecutionResult CompareModule::process(ModuleContext &moduleContext)
         auto &delta = moduleContext.dissolve().processingModuleData().realise<Data1D>(fmt::format("Pair{}_Delta", index), name_,
                                                                                       GenericItem::InRestartFileFlag);
 
+        delta.clear();
+
         // Get the minimum and maximum x values that exist over both datasets
         auto rangeMin = std::min(dataA.xAxis().front(), dataB.xAxis().front());
         auto rangeMax = std::max(dataA.xAxis().back(), dataB.xAxis().back());
@@ -106,4 +111,4 @@ Module::ExecutionResult CompareModule::process(ModuleContext &moduleContext)
     }
 
     return ExecutionResult::Success;
-}
\ No newline at end of file
+}
diff --git a/src/modules/widgetProducer.cpp b/src/modules/widgetProducer.cpp
index b90fce94c1..0a1433448c 100644
--- a/src/modules/widgetProducer.cpp
+++ b/src/modules/widgetProducer.cpp
@@ -18,6 +18,8 @@
 #include "modules/benchmark/gui/benchmarkWidget.h"
 #include "modules/bragg/bragg.h"
 #include "modules/bragg/gui/braggWidget.h"
+#include "modules/compare/compare.h"
+#include "modules/compare/gui/compareWidget.h"
 #include "modules/dAngle/dAngle.h"
 #include "modules/dAngle/gui/dAngleWidget.h"
 #include "modules/energy/energy.h"
@@ -64,6 +66,7 @@ ModuleWidgetProducer::ModuleWidgetProducer()
     registerProducer<AxisAngleModule, AxisAngleModuleWidget>();
     registerProducer<BenchmarkModule, BenchmarkModuleWidget>();
     registerProducer<BraggModule, BraggModuleWidget>();
+    registerProducer<CompareModule, CompareModuleWidget>();
     registerProducer<DAngleModule, DAngleModuleWidget>();
     registerProducer<EnergyModule, EnergyModuleWidget>();
     registerProducer<EPSRModule, EPSRModuleWidget>();
diff --git a/tests/data/dissolve/compare/extvsext.dat b/tests/data/dissolve/compare/extvsext.dat
new file mode 100644
index 0000000000..1904b212eb
--- /dev/null
+++ b/tests/data/dissolve/compare/extvsext.dat
@@ -0,0 +1,600 @@
+0.01  1.4272896741046646
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\ No newline at end of file
diff --git a/tests/data/dissolve/compare/intvsext.dat b/tests/data/dissolve/compare/intvsext.dat
new file mode 100644
index 0000000000..3ff24adcc6
--- /dev/null
+++ b/tests/data/dissolve/compare/intvsext.dat
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\ No newline at end of file
diff --git a/tests/data/dissolve/compare/intvsint.dat b/tests/data/dissolve/compare/intvsint.dat
new file mode 100644
index 0000000000..3ff24adcc6
--- /dev/null
+++ b/tests/data/dissolve/compare/intvsint.dat
@@ -0,0 +1,599 @@
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+29.51  0.0016168618876284762
+29.560000000000002  0.009573827600319055
+29.610000000000003  0.0059203677090907195
+29.660000000000004  0.00015311723097776505
+29.710000000000004  0.0018487164375394888
+29.76  0.0035992946452436214
+29.810000000000002  0.006623353330732501
+29.860000000000003  0.0017657403942469728
+29.910000000000004  0.0035674584459472803
\ No newline at end of file
diff --git a/tests/data/dissolve/input/epsr-benzene-3n.txt b/tests/data/dissolve/input/epsr-benzene-3n.txt
index aab4463faa..acb766ca78 100755
--- a/tests/data/dissolve/input/epsr-benzene-3n.txt
+++ b/tests/data/dissolve/input/epsr-benzene-3n.txt
@@ -192,3 +192,29 @@ Module  EPSR  'EPSR01'
 EndModule
 
 EndLayer
+
+Layer  'Analysis'
+  Frequency  1
+
+Module  Compare  'Compare01'
+  Data1D
+    Internal  'C6H6//WeightedSQ//Total'
+    Internal  'C6H6//ReferenceData'
+  EndData1D
+  Data1D
+    Internal  'C6H6//WeightedSQ//Total'
+    External  mint  'epsr25/benzene200-neutron/C6H6.mint01'
+    EndExternal
+  EndData1D
+  Data1D
+    External  xy 'epsr25/benzene200-neutron/benzene.EPSR.u01'
+    Y  2
+    EndExternal
+    External  mint  'epsr25/benzene200-neutron/C6D6.mint01'
+    EndExternal
+  EndData1D
+  ErrorType  RFactor
+  ErrorRange  0.0  10.0
+EndModule
+
+EndLayer
diff --git a/tests/modules/CMakeLists.txt b/tests/modules/CMakeLists.txt
index 8583985c75..14b94fbc2e 100644
--- a/tests/modules/CMakeLists.txt
+++ b/tests/modules/CMakeLists.txt
@@ -3,6 +3,7 @@ dissolve_add_test(SRC atomShake.cpp)
 dissolve_add_test(SRC avgMol.cpp)
 dissolve_add_test(SRC bragg.cpp)
 dissolve_add_test(SRC broadening.cpp)
+dissolve_add_test(SRC compare.cpp)
 dissolve_add_test(SRC dAngle.cpp)
 dissolve_add_test(SRC energy.cpp)
 dissolve_add_test(SRC epsr.cpp)
diff --git a/tests/modules/compare.cpp b/tests/modules/compare.cpp
new file mode 100644
index 0000000000..bb05929a3a
--- /dev/null
+++ b/tests/modules/compare.cpp
@@ -0,0 +1,94 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "modules/compare/compare.h"
+#include "tests/testData.h"
+#include <gtest/gtest.h>
+
+namespace UnitTest
+{
+using RangeErrorPair = std::pair<std::vector<Range>, std::vector<double>>;
+
+// Water Molecule
+class CompareModuleTest : public ::testing::Test
+{
+    protected:
+    DissolveSystemTest systemTest;
+
+    void SetUp() override
+    {
+        ASSERT_NO_THROW(systemTest.setUp("dissolve/input/epsr-benzene-3n.txt"));
+        ASSERT_TRUE(systemTest.dissolve().iterate(1));
+    }
+};
+
+TEST_F(CompareModuleTest, IntVsIntErrors)
+{
+    auto *compareModule = systemTest.getModule<CompareModule>("Compare01");
+    ASSERT_TRUE(compareModule);
+
+    const auto &ranges = compareModule->data1dSourcesErrors().at(&compareModule->data1dSources()[0]).first;
+    const auto &errors = compareModule->data1dSourcesErrors().at(&compareModule->data1dSources()[0]).second;
+
+    EXPECT_NEAR(ranges[0].minimum(), 0, 1.0e-2);
+    EXPECT_NEAR(ranges[0].maximum(), 50, 1.0e-4);
+    EXPECT_NEAR(ranges[1].minimum(), 0, 1.0e-4);
+    EXPECT_NEAR(ranges[1].maximum(), 10, 1.0e-4);
+
+    EXPECT_NEAR(errors[0], 3.0942e-1, 1.0e-4);
+    EXPECT_NEAR(errors[1], 9.2657e-1, 1.0e-4);
+}
+
+TEST_F(CompareModuleTest, IntVsExtErrors)
+{
+    auto *compareModule = systemTest.getModule<CompareModule>("Compare01");
+    ASSERT_TRUE(compareModule);
+
+    const auto &ranges = compareModule->data1dSourcesErrors().at(&compareModule->data1dSources()[1]).first;
+    const auto &errors = compareModule->data1dSourcesErrors().at(&compareModule->data1dSources()[1]).second;
+
+    EXPECT_NEAR(ranges[0].minimum(), 0, 1.0e-2);
+    EXPECT_NEAR(ranges[0].maximum(), 50, 1.0e-4);
+    EXPECT_NEAR(ranges[1].minimum(), 0, 1.0e-4);
+    EXPECT_NEAR(ranges[1].maximum(), 10, 1.0e-4);
+
+    EXPECT_NEAR(errors[0], 3.0942e-1, 1.0e-4);
+    EXPECT_NEAR(errors[1], 9.2657e-1, 1.0e-4);
+}
+
+TEST_F(CompareModuleTest, ExtVsExtErrors)
+{
+    auto *compareModule = systemTest.getModule<CompareModule>("Compare01");
+    ASSERT_TRUE(compareModule);
+
+    const auto &ranges = compareModule->data1dSourcesErrors().at(&compareModule->data1dSources()[2]).first;
+    const auto &errors = compareModule->data1dSourcesErrors().at(&compareModule->data1dSources()[2]).second;
+
+    EXPECT_NEAR(ranges[0].minimum(), 0, 1.0e-2);
+    EXPECT_NEAR(ranges[0].maximum(), 50, 1.0e-4);
+    EXPECT_NEAR(ranges[1].minimum(), 0, 1.0e-4);
+    EXPECT_NEAR(ranges[1].maximum(), 10, 1.0e-4);
+
+    EXPECT_NEAR(errors[0], 7.0069e-3, 1.0e-4);
+    EXPECT_NEAR(errors[1], 2.0418e-2, 1.0e-4);
+}
+
+TEST_F(CompareModuleTest, IntVsIntDelta)
+{
+    EXPECT_TRUE(systemTest.checkData1D(
+        "Compare01//Pair1_Delta", {"dissolve/compare/intvsint.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2}));
+}
+
+TEST_F(CompareModuleTest, IntVsExtDelta)
+{
+    EXPECT_TRUE(systemTest.checkData1D(
+        "Compare01//Pair2_Delta", {"dissolve/compare/intvsext.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2}));
+}
+
+TEST_F(CompareModuleTest, ExtVsExtDelta)
+{
+    EXPECT_TRUE(systemTest.checkData1D(
+        "Compare01//Pair3_Delta", {"dissolve/compare/extvsext.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2}));
+}
+
+} // namespace UnitTest
diff --git a/web/docs/userguide/modules/checks&tests/compare/_index.md b/web/docs/userguide/modules/checks&tests/compare/_index.md
index ce577aa35e..1774c496b3 100644
--- a/web/docs/userguide/modules/checks&tests/compare/_index.md
+++ b/web/docs/userguide/modules/checks&tests/compare/_index.md
@@ -23,4 +23,4 @@ Two data sets must be provided, from internal Dissolve data or external data fro
 |Keyword|Arguments|Default|Description|
 |:------|:--:|:-----:|-----------|
 |`ErrorType`|[`ErrorType`]({{< ref "errortype" >}})|`Euclidean`|Error metric to calculate between the two datasets.|
-|`ErrorRanges`|`double`<br/>`double`|--|Minumum and maximum range bounds over which to calculate the error metric.|
+|`ErrorRange`|`double`<br/>`double`|--|Minumum and maximum range bounds over which to calculate the error metric.|

From 6e7411774289220a4063a37dc2fd6e61ce7f182a Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Mar 2024 13:16:19 +0000
Subject: [PATCH 06/13] Update website release info (v1.4.3) (#1811)

Co-authored-by: trisyoungs <trisyoungs@users.noreply.github.com>
---
 README.md                          | 2 +-
 web/main.toml                      | 4 ++--
 web/static/include/old_releases.md | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/README.md b/README.md
index 621350c5ab..c5f6f498d4 100644
--- a/README.md
+++ b/README.md
@@ -1,6 +1,6 @@
 ![Dissolve's Logo](icon/logo.png)
 
-_Last Release: 1.4.2, Monday 29th January 2024_
+_Last Release: 1.4.3, Wednesday 6th March 2024_
 
 _Release Build::_ [![Release Build Status](https://github.com/disorderedmaterials/dissolve/actions/workflows/release.yml/badge.svg)](https://github.com/disorderedmaterials/dissolve/actions/workflows/release.yml)
 _Development Build::_ [![Development Build Status](https://github.com/disorderedmaterials/dissolve/actions/workflows/continuous.yml/badge.svg)](https://github.com/disorderedmaterials/dissolve/actions/workflows/continuous.yml)
diff --git a/web/main.toml b/web/main.toml
index 42e68e06c7..3b99955af3 100644
--- a/web/main.toml
+++ b/web/main.toml
@@ -47,8 +47,8 @@ latexDashes = true
 # General Parameters
 [params]
 copyright = "Team Dissolve and contributors. Built using Hugo/Docsy."
-releaseVersion = "1.4.2"
-releaseDate = "29th January 2024"
+releaseVersion = "1.4.3"
+releaseDate = "6th March 2024"
 devVersion = "1.4.0"
 github_repo = "https://github.com/disorderedmaterials/dissolve"
 github_subdir = "web"
diff --git a/web/static/include/old_releases.md b/web/static/include/old_releases.md
index bdd0852dd3..919e3b6080 100644
--- a/web/static/include/old_releases.md
+++ b/web/static/include/old_releases.md
@@ -1,3 +1,4 @@
+- [Version 1.4.2, released 29 January 2024](https://github.com/disorderedmaterials/dissolve/releases/tag/1.4.2)
 - [Version 1.4.1, released 17 January 2024](https://github.com/disorderedmaterials/dissolve/releases/tag/1.4.1)
 - [Version 1.4.0, released 12 January 2024](https://github.com/disorderedmaterials/dissolve/releases/tag/1.4.0)
 - [Version 1.3.3, released 15 August 2023](https://github.com/disorderedmaterials/dissolve/releases/tag/1.3.3)
@@ -25,4 +26,3 @@
 - [Version 0.9.6, released 11 August 2022](https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.6)
 - [Version 0.9.5, released 1 August 2022](https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.5)
 - [Version 0.9.4, released 31 July 2022](https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.4)
-- [Version 0.9.3, released 25 July 2022](https://github.com/disorderedmaterials/dissolve/releases/tag/0.9.3)

From d12152930cac88d554a4d0ceb112c01f6a06a072 Mon Sep 17 00:00:00 2001
From: RobBuchanan <106311829+RobBuchananCompPhys@users.noreply.github.com>
Date: Thu, 7 Mar 2024 16:52:25 +0000
Subject: [PATCH 07/13] refactor: Simulation data manager as QML TableView
 (#1809)

Co-authored-by: Adam Washington <adam.washington@stfc.ac.uk>

Rewrite the Data Manager dialog to use QML.
---
 src/gui/CMakeLists.txt                        |   1 -
 src/gui/dataManagerDialog.cpp                 |  41 ++--
 src/gui/dataManagerDialog.h                   |  15 +-
 src/gui/dataManagerDialog.ui                  | 185 ------------------
 src/gui/main.qrc                              |   1 +
 src/gui/models/dataManagerSimulationModel.h   |   4 +
 .../SimulationDataManager.qml                 |  91 +++++++++
 src/gui/types.cpp                             |   3 +-
 8 files changed, 112 insertions(+), 229 deletions(-)
 delete mode 100644 src/gui/dataManagerDialog.ui
 create mode 100644 src/gui/qml/simulationDataManager/SimulationDataManager.qml

diff --git a/src/gui/CMakeLists.txt b/src/gui/CMakeLists.txt
index f92cdb909c..6181fe9d2f 100755
--- a/src/gui/CMakeLists.txt
+++ b/src/gui/CMakeLists.txt
@@ -81,7 +81,6 @@ add_library(
   copySpeciesTermsDialog.ui
   dataManagerDialog.cpp
   dataManagerDialog.h
-  dataManagerDialog.ui
   editSpeciesDialog.cpp
   editSpeciesDialog.h
   editSpeciesDialog.ui
diff --git a/src/gui/dataManagerDialog.cpp b/src/gui/dataManagerDialog.cpp
index 7315e1f8c6..9f671d7219 100644
--- a/src/gui/dataManagerDialog.cpp
+++ b/src/gui/dataManagerDialog.cpp
@@ -5,43 +5,26 @@
 #include "main/dissolve.h"
 #include "templates/variantPointer.h"
 #include <QFileDialog>
+#include <QHBoxLayout>
 #include <QInputDialog>
 #include <QMessageBox>
+#include <QQmlContext>
 #include <QRegularExpression>
 
 DataManagerDialog::DataManagerDialog(QWidget *parent, Dissolve &dissolve, GenericList &items)
     : QDialog(parent), dissolve_(dissolve), simModel_(dissolve, items)
 {
-    ui_.setupUi(this);
-
+    view_ = new QQuickWidget(this);
     simProxy_.setSourceModel(&simModel_);
-    ui_.SimulationDataTable->setModel(&simProxy_);
-    ui_.SimulationDataTable->setSortingEnabled(true);
-
-    updateControls();
-}
-
-/*
- * UI
- */
+    view_->rootContext()->setContextProperty("simProxy", &simProxy_);
+    view_->rootContext()->setContextProperty("simModel", &simModel_);
+    view_->setSource(QUrl("qrc:/dialogs/qml/simulationDataManager/SimulationDataManager.qml"));
 
-// Update the specified table of GenericItems, optionally filtering them by name and description
-void DataManagerDialog::filterTable(QString filterText)
-{
-    simProxy_.setFilterRegularExpression(
-        QRegularExpression(filterText.replace("*", ".*"), QRegularExpression::CaseInsensitiveOption));
-    simProxy_.setFilterKeyColumn(0);
-}
-
-// Update controls
-void DataManagerDialog::updateControls()
-{
-    // Clear and re-populate simulation data table
-    ui_.SimulationDataTable->resizeColumnsToContents();
-}
+    view_->setResizeMode(QQuickWidget::SizeRootObjectToView);
 
-// Simulation Data
-void DataManagerDialog::on_SimulationDataFilterEdit_textChanged(const QString &text) { filterTable(text); }
+    auto *topLeftLayout = new QHBoxLayout;
+    topLeftLayout->addWidget(view_);
+    setLayout(topLeftLayout);
 
-// Dialog
-void DataManagerDialog::on_CloseButton_clicked(bool checked) { accept(); }
+    QObject::connect(&simModel_, SIGNAL(closeClicked()), this, SLOT(accept()));
+}
\ No newline at end of file
diff --git a/src/gui/dataManagerDialog.h b/src/gui/dataManagerDialog.h
index 70fa007cde..1f9d7eaea8 100644
--- a/src/gui/dataManagerDialog.h
+++ b/src/gui/dataManagerDialog.h
@@ -4,9 +4,9 @@
 #pragma once
 
 #include "gui/models/dataManagerSimulationModel.h"
-#include "gui/ui_dataManagerDialog.h"
 #include "items/list.h"
 #include <QDialog>
+#include <QQuickWidget>
 #include <QSortFilterProxyModel>
 #include <vector>
 
@@ -34,16 +34,5 @@ class DataManagerDialog : public QDialog
      * UI
      */
     private:
-    // Main form declaration
-    Ui::DataManagerDialog ui_;
-
-    private:
-    // Update the specified table of GenericItems, optionally filtering them by name and description
-    void filterTable(QString filterText);
-    // Update controls
-    void updateControls();
-
-    private Q_SLOTS:
-    void on_SimulationDataFilterEdit_textChanged(const QString &text);
-    void on_CloseButton_clicked(bool checked);
+    QQuickWidget *view_{nullptr};
 };
diff --git a/src/gui/dataManagerDialog.ui b/src/gui/dataManagerDialog.ui
deleted file mode 100644
index 2808526088..0000000000
--- a/src/gui/dataManagerDialog.ui
+++ /dev/null
@@ -1,185 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<ui version="4.0">
- <class>DataManagerDialog</class>
- <widget class="QDialog" name="DataManagerDialog">
-  <property name="windowModality">
-   <enum>Qt::ApplicationModal</enum>
-  </property>
-  <property name="geometry">
-   <rect>
-    <x>0</x>
-    <y>0</y>
-    <width>871</width>
-    <height>514</height>
-   </rect>
-  </property>
-  <property name="font">
-   <font>
-    <pointsize>10</pointsize>
-   </font>
-  </property>
-  <property name="windowTitle">
-   <string>Data Manager</string>
-  </property>
-  <property name="windowIcon">
-   <iconset resource="main.qrc">
-    <normaloff>:/general/icons/data.svg</normaloff>:/general/icons/data.svg</iconset>
-  </property>
-  <layout class="QVBoxLayout" name="verticalLayout_3">
-   <property name="spacing">
-    <number>4</number>
-   </property>
-   <property name="leftMargin">
-    <number>4</number>
-   </property>
-   <property name="topMargin">
-    <number>4</number>
-   </property>
-   <property name="rightMargin">
-    <number>4</number>
-   </property>
-   <property name="bottomMargin">
-    <number>4</number>
-   </property>
-   <item>
-    <layout class="QHBoxLayout" name="horizontalLayout_4">
-     <item>
-      <widget class="QGroupBox" name="SimulationDataGroup">
-       <property name="sizePolicy">
-        <sizepolicy hsizetype="Preferred" vsizetype="Preferred">
-         <horstretch>1</horstretch>
-         <verstretch>0</verstretch>
-        </sizepolicy>
-       </property>
-       <property name="title">
-        <string>Current Module Data</string>
-       </property>
-       <layout class="QVBoxLayout" name="verticalLayout">
-        <property name="spacing">
-         <number>4</number>
-        </property>
-        <property name="leftMargin">
-         <number>4</number>
-        </property>
-        <property name="topMargin">
-         <number>4</number>
-        </property>
-        <property name="rightMargin">
-         <number>4</number>
-        </property>
-        <property name="bottomMargin">
-         <number>4</number>
-        </property>
-        <item>
-         <layout class="QHBoxLayout" name="SimulationFilterLayout">
-          <property name="spacing">
-           <number>4</number>
-          </property>
-          <item>
-           <spacer name="horizontalSpacer">
-            <property name="orientation">
-             <enum>Qt::Horizontal</enum>
-            </property>
-            <property name="sizeHint" stdset="0">
-             <size>
-              <width>40</width>
-              <height>20</height>
-             </size>
-            </property>
-           </spacer>
-          </item>
-          <item>
-           <widget class="QLabel" name="SimulationDataFilterLabel">
-            <property name="maximumSize">
-             <size>
-              <width>20</width>
-              <height>20</height>
-             </size>
-            </property>
-            <property name="text">
-             <string/>
-            </property>
-            <property name="pixmap">
-             <pixmap resource="main.qrc">:/general/icons/filter.svg</pixmap>
-            </property>
-            <property name="scaledContents">
-             <bool>true</bool>
-            </property>
-           </widget>
-          </item>
-          <item>
-           <widget class="QLineEdit" name="SimulationDataFilterEdit">
-            <property name="sizePolicy">
-             <sizepolicy hsizetype="Expanding" vsizetype="Fixed">
-              <horstretch>0</horstretch>
-              <verstretch>0</verstretch>
-             </sizepolicy>
-            </property>
-            <property name="toolTip">
-             <string>Filter templates by name / description</string>
-            </property>
-           </widget>
-          </item>
-         </layout>
-        </item>
-        <item>
-         <widget class="QTableView" name="SimulationDataTable">
-          <property name="selectionMode">
-           <enum>QAbstractItemView::SingleSelection</enum>
-          </property>
-          <property name="selectionBehavior">
-           <enum>QAbstractItemView::SelectRows</enum>
-          </property>
-          <attribute name="horizontalHeaderVisible">
-           <bool>true</bool>
-          </attribute>
-          <attribute name="horizontalHeaderStretchLastSection">
-           <bool>false</bool>
-          </attribute>
-          <attribute name="verticalHeaderVisible">
-           <bool>false</bool>
-          </attribute>
-         </widget>
-        </item>
-       </layout>
-      </widget>
-     </item>
-    </layout>
-   </item>
-   <item>
-    <layout class="QHBoxLayout" name="horizontalLayout_2">
-     <property name="spacing">
-      <number>4</number>
-     </property>
-     <item>
-      <spacer name="horizontalSpacer_2">
-       <property name="orientation">
-        <enum>Qt::Horizontal</enum>
-       </property>
-       <property name="sizeHint" stdset="0">
-        <size>
-         <width>40</width>
-         <height>20</height>
-        </size>
-       </property>
-      </spacer>
-     </item>
-     <item>
-      <widget class="QPushButton" name="CloseButton">
-       <property name="enabled">
-        <bool>true</bool>
-       </property>
-       <property name="text">
-        <string>&amp;Close</string>
-       </property>
-      </widget>
-     </item>
-    </layout>
-   </item>
-  </layout>
- </widget>
- <resources>
-  <include location="main.qrc"/>
- </resources>
- <connections/>
-</ui>
diff --git a/src/gui/main.qrc b/src/gui/main.qrc
index 1a8a8329bf..913b9fd61e 100644
--- a/src/gui/main.qrc
+++ b/src/gui/main.qrc
@@ -194,6 +194,7 @@
     <file>qml/modifyCharges/Loader.qml</file>
     <file>qml/modifyCharges/Layout.qml</file>
     <file>qml/modifyCharges/ScaleLayout.qml</file>
+    <file>qml/simulationDataManager/SimulationDataManager.qml</file>
     <file>qml/DropDownLabel.qml</file>
     <file>qml/ForceFieldAssign.qml</file>
     <file>qml/ForceFieldAtomTypes.qml</file>
diff --git a/src/gui/models/dataManagerSimulationModel.h b/src/gui/models/dataManagerSimulationModel.h
index 569deea8ab..2e04a92341 100644
--- a/src/gui/models/dataManagerSimulationModel.h
+++ b/src/gui/models/dataManagerSimulationModel.h
@@ -6,6 +6,7 @@
 #include "main/dissolve.h"
 #include <QAbstractTableModel>
 #include <QModelIndex>
+#include <QString>
 #include <optional>
 #include <vector>
 
@@ -30,4 +31,7 @@ class DataManagerSimulationModel : public QAbstractTableModel
 
     // Register all changes to the model
     void update();
+
+    Q_SIGNALS:
+    void closeClicked();
 };
diff --git a/src/gui/qml/simulationDataManager/SimulationDataManager.qml b/src/gui/qml/simulationDataManager/SimulationDataManager.qml
new file mode 100644
index 0000000000..6862fe0a8b
--- /dev/null
+++ b/src/gui/qml/simulationDataManager/SimulationDataManager.qml
@@ -0,0 +1,91 @@
+import QtQuick
+import QtQuick.Controls
+import QtQuick.Layouts
+import Dissolve 1.0
+import "../widgets" as D
+
+Page {
+    id: root
+    height: 500
+    visible: true
+    width: 670
+
+    function filterByRegExp(proxy, text) {
+        proxy.filterRegularExpression = RegExp(text);
+    }
+    function getHeaderStringArray(model) {
+        var headerArray = [];
+        for (var i = 0; i < model.columnCount(); ++i) {
+            headerArray.push(qsTr(model.headerData(i, Qt.Horizontal)));
+        }
+        return headerArray;
+    }
+
+    D.GroupBox {
+        id: gb
+        anchors.fill: parent
+        title: "Current Module Data"
+
+        ColumnLayout {
+            anchors.fill: parent
+
+            TextField {
+                id: searchBox
+                Layout.alignment: Qt.AlignRight
+                Layout.preferredWidth: gb.width / 4
+                placeholderText: qsTr("Search...")
+
+                onEditingFinished: {
+                    filterByRegExp(simProxy, searchBox.text);
+                    if (simProxy.rowCount() == 0) {
+                        filterByRegExp(simProxy, "");
+                    }
+                }
+            }
+            HorizontalHeaderView {
+                id: header
+                Layout.fillWidth: true
+                Layout.preferredHeight: contentHeight
+                Layout.preferredWidth: contentWidth
+                clip: true
+                enabled: simModel.rowCount() == 0 ? false : true
+                model: getHeaderStringArray(simModel)
+                syncView: table
+            }
+            TableView {
+                id: table
+                property variant colWidths: [300, 300, 50]
+
+                Layout.fillHeight: true
+                Layout.fillWidth: true
+                boundsBehavior: Flickable.StopAtBounds
+                clip: true
+                columnSpacing: 1
+                columnWidthProvider: function (column) {
+                    return colWidths[column];
+                }
+                model: simProxy
+                rowSpacing: 1
+
+                delegate: Rectangle {
+                    color: "white"
+                    implicitHeight: tableText.height
+                    implicitWidth: tableText.width
+
+                    D.Text {
+                        id: tableText
+                        padding: 12
+                        text: display
+                    }
+                }
+            }
+            D.Button {
+                id: closeButton
+                Layout.alignment: Qt.AlignRight
+                text: "Close"
+
+                onClicked: simModel.closeClicked()
+            }
+        }
+    }
+}
diff --git a/src/gui/types.cpp b/src/gui/types.cpp
index ffd19f4858..044c98bb6c 100644
--- a/src/gui/types.cpp
+++ b/src/gui/types.cpp
@@ -5,6 +5,7 @@
 #include "gui/models/addForcefieldDialogModel.h"
 #include "gui/models/atomTypeModel.h"
 #include "gui/models/configurationModel.h"
+#include "gui/models/dataManagerSimulationModel.h"
 #include "gui/models/dissolveModel.h"
 #include "gui/models/masterTermTreeModel.h"
 #include "gui/models/modifyChargesModel.h"
@@ -14,8 +15,8 @@
 
 void Types::registerDissolveQmlTypes()
 {
-
     qmlRegisterType<AddForcefieldDialogModel>(PROJECT, 1, 0, "AddForcefieldDialogModel");
+    qmlRegisterType<DataManagerSimulationModel>(PROJECT, 1, 0, "DataManagerSimulationModel");
     qmlRegisterType<DissolveModel>(PROJECT, 1, 0, "DissolveModel");
     qmlRegisterType<SpeciesModel>(PROJECT, 1, 0, "SpeciesModel");
     qmlRegisterType<ConfigurationModel>(PROJECT, 1, 0, "ConfigurationModel");

From 59d7a56f324e15cf710719e67c44313549606180 Mon Sep 17 00:00:00 2001
From: Adam Washington <adam.washington@stfc.ac.uk>
Date: Mon, 11 Mar 2024 16:28:33 +0000
Subject: [PATCH 08/13] feat: wrap QSortFilterProxy so it is accessible from
 QML (#1813)

This enables immediate search in the Data Manager Dialog (and other tables as QML support expands).  This also officially adds support for regular expression search in these tables.
---
 src/gui/dataManagerDialog.cpp                   |  4 +---
 src/gui/dataManagerDialog.h                     |  3 ---
 src/gui/models/CMakeLists.txt                   |  3 +++
 src/gui/models/sortFilterProxy.cpp              |  8 ++++++++
 src/gui/models/sortFilterProxy.h                | 17 +++++++++++++++++
 .../SimulationDataManager.qml                   | 14 ++++++--------
 src/gui/types.cpp                               |  5 ++++-
 7 files changed, 39 insertions(+), 15 deletions(-)
 create mode 100644 src/gui/models/sortFilterProxy.cpp
 create mode 100644 src/gui/models/sortFilterProxy.h

diff --git a/src/gui/dataManagerDialog.cpp b/src/gui/dataManagerDialog.cpp
index 9f671d7219..ea21e5d30d 100644
--- a/src/gui/dataManagerDialog.cpp
+++ b/src/gui/dataManagerDialog.cpp
@@ -15,8 +15,6 @@ DataManagerDialog::DataManagerDialog(QWidget *parent, Dissolve &dissolve, Generi
     : QDialog(parent), dissolve_(dissolve), simModel_(dissolve, items)
 {
     view_ = new QQuickWidget(this);
-    simProxy_.setSourceModel(&simModel_);
-    view_->rootContext()->setContextProperty("simProxy", &simProxy_);
     view_->rootContext()->setContextProperty("simModel", &simModel_);
     view_->setSource(QUrl("qrc:/dialogs/qml/simulationDataManager/SimulationDataManager.qml"));
 
@@ -27,4 +25,4 @@ DataManagerDialog::DataManagerDialog(QWidget *parent, Dissolve &dissolve, Generi
     setLayout(topLeftLayout);
 
     QObject::connect(&simModel_, SIGNAL(closeClicked()), this, SLOT(accept()));
-}
\ No newline at end of file
+}
diff --git a/src/gui/dataManagerDialog.h b/src/gui/dataManagerDialog.h
index 1f9d7eaea8..c3b4240ee3 100644
--- a/src/gui/dataManagerDialog.h
+++ b/src/gui/dataManagerDialog.h
@@ -7,7 +7,6 @@
 #include "items/list.h"
 #include <QDialog>
 #include <QQuickWidget>
-#include <QSortFilterProxyModel>
 #include <vector>
 
 // Forward Declarations
@@ -27,8 +26,6 @@ class DataManagerDialog : public QDialog
     Dissolve &dissolve_;
     // Simulation Model
     DataManagerSimulationModel simModel_;
-    // Simulation Proxy
-    QSortFilterProxyModel simProxy_;
 
     /*
      * UI
diff --git a/src/gui/models/CMakeLists.txt b/src/gui/models/CMakeLists.txt
index 8551d1255c..a4d67ffc75 100644
--- a/src/gui/models/CMakeLists.txt
+++ b/src/gui/models/CMakeLists.txt
@@ -31,6 +31,7 @@ set(models_MOC_HDRS
     renderableGroupManagerModel.h
     sitesFilterProxy.h
     sitesModel.h
+    sortFilterProxy.h
     speciesFilterProxy.h
     speciesModel.h
     speciesSiteFilterProxy.h
@@ -95,6 +96,7 @@ set(models_SRCS
     renderableGroupManagerModel.cpp
     sitesFilterProxy.cpp
     sitesModel.cpp
+    sortFilterProxy.cpp
     speciesAngleModel.cpp
     speciesAtomModel.cpp
     speciesBondModel.cpp
@@ -127,6 +129,7 @@ qt6_wrap_cpp(
   isotopologueSetModel.h
   pairPotentialModel.h
   rangeVectorModel.h
+  sortFilterProxy.h
   speciesAngleModel.h
   speciesAtomModel.h
   speciesBondModel.h
diff --git a/src/gui/models/sortFilterProxy.cpp b/src/gui/models/sortFilterProxy.cpp
new file mode 100644
index 0000000000..4bdd18b41d
--- /dev/null
+++ b/src/gui/models/sortFilterProxy.cpp
@@ -0,0 +1,8 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "gui/models/sortFilterProxy.h"
+
+SortFilterProxy::SortFilterProxy(QObject *parent) : QSortFilterProxyModel(parent) {}
+
+void SortFilterProxy::setModel(const QAbstractItemModel *model) { setSourceModel(const_cast<QAbstractItemModel *>(model)); }
diff --git a/src/gui/models/sortFilterProxy.h b/src/gui/models/sortFilterProxy.h
new file mode 100644
index 0000000000..51637e670c
--- /dev/null
+++ b/src/gui/models/sortFilterProxy.h
@@ -0,0 +1,17 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include <QSortFilterProxyModel>
+
+class SortFilterProxy : public QSortFilterProxyModel
+{
+    Q_OBJECT
+    // The model to proxy
+    Q_PROPERTY(const QAbstractItemModel *model WRITE setModel NOTIFY read)
+
+    public:
+    SortFilterProxy(QObject *parent = nullptr);
+    void setModel(const QAbstractItemModel *model);
+};
diff --git a/src/gui/qml/simulationDataManager/SimulationDataManager.qml b/src/gui/qml/simulationDataManager/SimulationDataManager.qml
index 6862fe0a8b..c52c8b0b39 100644
--- a/src/gui/qml/simulationDataManager/SimulationDataManager.qml
+++ b/src/gui/qml/simulationDataManager/SimulationDataManager.qml
@@ -21,6 +21,11 @@ Page {
         return headerArray;
     }
 
+    SortFilterProxy {
+        id: proxy
+        filterRegularExpression: RegExp(searchBox.text)
+        model: simModel
+    }
     D.GroupBox {
         id: gb
         anchors.fill: parent
@@ -34,13 +39,6 @@ Page {
                 Layout.alignment: Qt.AlignRight
                 Layout.preferredWidth: gb.width / 4
                 placeholderText: qsTr("Search...")
-
-                onEditingFinished: {
-                    filterByRegExp(simProxy, searchBox.text);
-                    if (simProxy.rowCount() == 0) {
-                        filterByRegExp(simProxy, "");
-                    }
-                }
             }
             HorizontalHeaderView {
                 id: header
@@ -64,7 +62,7 @@ Page {
                 columnWidthProvider: function (column) {
                     return colWidths[column];
                 }
-                model: simProxy
+                model: proxy
                 rowSpacing: 1
 
                 delegate: Rectangle {
diff --git a/src/gui/types.cpp b/src/gui/types.cpp
index 044c98bb6c..f268b9f7b0 100644
--- a/src/gui/types.cpp
+++ b/src/gui/types.cpp
@@ -10,8 +10,10 @@
 #include "gui/models/masterTermTreeModel.h"
 #include "gui/models/modifyChargesModel.h"
 #include "gui/models/moduleLayersModel.h"
+#include "gui/models/sortFilterProxy.h"
 #include "gui/models/speciesModel.h"
 #include <QQmlEngine>
+#include <QSortFilterProxyModel>
 
 void Types::registerDissolveQmlTypes()
 {
@@ -27,4 +29,5 @@ void Types::registerDissolveQmlTypes()
     qmlRegisterType<MasterImproperModel>(PROJECT, 1, 0, "MasterImproperModel");
     qmlRegisterType<MasterTorsionModel>(PROJECT, 1, 0, "MasterTorsionModel");
     qmlRegisterType<ModifyChargesModel>(PROJECT, 1, 0, "ModifyChargesModel");
-}
\ No newline at end of file
+    qmlRegisterType<SortFilterProxy>(PROJECT, 1, 0, "SortFilterProxy");
+}

From 6692aab2850adc5fcc0be26f468fd5295fbda585 Mon Sep 17 00:00:00 2001
From: Jared Swift <j.w.swift@outlook.com>
Date: Mon, 11 Mar 2024 22:08:28 +0000
Subject: [PATCH 09/13] Analysis Refactoring - Part 2 (#1795)

Co-authored-by: Tristan Youngs <tristan.youngs@stfc.ac.uk>
---
 src/analyser/CMakeLists.txt                   |   3 +
 src/analyser/dataExporter.h                   |  31 +++
 src/analyser/dataNormaliser1D.cpp             |   8 +-
 src/analyser/dataNormaliser1D.h               |   3 +-
 src/analyser/dataNormaliser2D.cpp             |  72 +++++
 src/analyser/dataNormaliser2D.h               |  24 ++
 src/analyser/dataNormaliser3D.h               |   4 +-
 src/modules/angle/angle.cpp                   | 139 +---------
 src/modules/angle/angle.h                     |  56 +---
 src/modules/angle/gui/angleWidgetFuncs.cpp    |  13 +-
 src/modules/angle/process.cpp                 | 255 +++++++++++++++---
 src/modules/axisAngle/axisAngle.cpp           |  95 +------
 src/modules/axisAngle/axisAngle.h             |  43 +--
 .../axisAngle/gui/axisAngleWidgetFuncs.cpp    |   7 +-
 src/modules/axisAngle/process.cpp             | 129 +++++++--
 src/modules/dAngle/dAngle.cpp                 |  95 +------
 src/modules/dAngle/dAngle.h                   |  42 +--
 src/modules/dAngle/gui/dAngleWidgetFuncs.cpp  |   7 +-
 src/modules/dAngle/process.cpp                | 151 +++++++++--
 src/modules/histogramCN/process.cpp           |  20 +-
 src/modules/intraAngle/process.cpp            |  23 +-
 .../gui/intraDistanceWidgetFuncs.cpp          |   2 +-
 src/modules/intraDistance/process.cpp         |  21 +-
 src/modules/orientedSDF/process.cpp           |  21 +-
 src/modules/qSpecies/process.cpp              |  22 +-
 src/modules/sdf/process.cpp                   |  20 +-
 src/modules/siteRDF/process.cpp               |  23 +-
 tests/data/dissolve/input/angle.txt           | 117 ++++++++
 .../data/dissolve/input/axisAngle-benzene.txt | 177 ++++++++++++
 .../data/dissolve/input/axisAngle-benzene.xyz |  38 +++
 tests/modules/CMakeLists.txt                  |   2 +
 tests/modules/angle.cpp                       |  30 +++
 tests/modules/axisAngle.cpp                   |  28 ++
 tests/modules/dAngle.cpp                      |   4 +-
 34 files changed, 1082 insertions(+), 643 deletions(-)
 create mode 100644 src/analyser/dataExporter.h
 create mode 100644 src/analyser/dataNormaliser2D.cpp
 create mode 100644 src/analyser/dataNormaliser2D.h
 create mode 100644 tests/data/dissolve/input/angle.txt
 create mode 100644 tests/data/dissolve/input/axisAngle-benzene.txt
 create mode 100644 tests/data/dissolve/input/axisAngle-benzene.xyz
 create mode 100644 tests/modules/angle.cpp
 create mode 100644 tests/modules/axisAngle.cpp

diff --git a/src/analyser/CMakeLists.txt b/src/analyser/CMakeLists.txt
index b0e50003c4..9d08555c6f 100644
--- a/src/analyser/CMakeLists.txt
+++ b/src/analyser/CMakeLists.txt
@@ -1,7 +1,10 @@
 add_library(
   analyser
+  dataExporter.h
   dataNormaliser1D.cpp
   dataNormaliser1D.h
+  dataNormaliser2D.cpp
+  dataNormaliser2D.h
   dataNormaliser3D.cpp
   dataNormaliser3D.h
   dataNormaliserBase.h
diff --git a/src/analyser/dataExporter.h b/src/analyser/dataExporter.h
new file mode 100644
index 0000000000..1588e52c1e
--- /dev/null
+++ b/src/analyser/dataExporter.h
@@ -0,0 +1,31 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "base/processPool.h"
+
+template <typename DataND, typename DataNDExportFileFormat> class DataExporter
+{
+    public:
+    // Try to export the specified data, if a valid filename has been provided
+    static bool exportData(const DataND &targetData, DataNDExportFileFormat &fileAndFormat, const ProcessPool &procPool)
+    {
+        if (fileAndFormat.hasFilename())
+        {
+            if (procPool.isMaster())
+            {
+                if (fileAndFormat.exportData(targetData))
+                    procPool.decideTrue();
+                else
+                {
+                    procPool.decideFalse();
+                    return false;
+                }
+            }
+            else if (!procPool.decision())
+                return false;
+        }
+        return true;
+    }
+};
\ No newline at end of file
diff --git a/src/analyser/dataNormaliser1D.cpp b/src/analyser/dataNormaliser1D.cpp
index e3f9219aa8..1dcad0a956 100644
--- a/src/analyser/dataNormaliser1D.cpp
+++ b/src/analyser/dataNormaliser1D.cpp
@@ -2,8 +2,6 @@
 // Copyright (c) 2024 Team Dissolve and contributors
 
 #include "analyser/dataNormaliser1D.h"
-#include "expression/expression.h"
-#include "expression/variable.h"
 #include "math/data1D.h"
 #include "math/integrator.h"
 
@@ -14,8 +12,10 @@ void DataNormaliser1D::normalise(NormalisationFunction1D normalisationFunction)
     const auto &xs = targetData_.xAxis();
     auto &values = targetData_.values();
 
+    const auto xDelta = xs.size() > 1 ? xs[1] - xs[0] : 1.0;
+
     for (auto i = 0; i < xs.size(); ++i)
-        values.at(i) = normalisationFunction(xs[i], values.at(i));
+        values.at(i) = normalisationFunction(xs[i], xDelta, values.at(i));
 }
 
 void DataNormaliser1D::normaliseByGrid() { Messenger::warn("Grid normalisation not implemented for 1D data."); }
@@ -57,4 +57,4 @@ void DataNormaliser1D::normaliseTo(double value, bool absolute)
     auto sum = absolute ? Integrator::absSum(targetData_) : Integrator::sum(targetData_);
     targetData_ /= sum;
     targetData_ *= value;
-}
\ No newline at end of file
+}
diff --git a/src/analyser/dataNormaliser1D.h b/src/analyser/dataNormaliser1D.h
index 9777b27d9e..6433012ff9 100644
--- a/src/analyser/dataNormaliser1D.h
+++ b/src/analyser/dataNormaliser1D.h
@@ -5,9 +5,8 @@
 
 #include "analyser/dataNormaliserBase.h"
 #include "math/data1D.h"
-#include <string_view>
 
-using NormalisationFunction1D = std::function<double(const double &, const double &)>;
+using NormalisationFunction1D = std::function<double(const double &, const double &, const double &)>;
 class DataNormaliser1D : public DataNormaliserBase<Data1D, NormalisationFunction1D>
 {
     public:
diff --git a/src/analyser/dataNormaliser2D.cpp b/src/analyser/dataNormaliser2D.cpp
new file mode 100644
index 0000000000..ce292c285d
--- /dev/null
+++ b/src/analyser/dataNormaliser2D.cpp
@@ -0,0 +1,72 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "analyser/dataNormaliser2D.h"
+#include "math/data2D.h"
+#include "math/integrator.h"
+
+DataNormaliser2D::DataNormaliser2D(Data2D &targetData) : DataNormaliserBase<Data2D, NormalisationFunction2D>(targetData) {}
+
+void DataNormaliser2D::normalise(NormalisationFunction2D normalisationFunction)
+{
+    const auto &xs = targetData_.xAxis();
+    const auto &ys = targetData_.yAxis();
+    auto &values = targetData_.values();
+
+    const auto xDelta = xs.size() > 1 ? xs[1] - xs[0] : 1.0;
+    const auto yDelta = ys.size() > 1 ? ys[1] - ys[0] : 1.0;
+
+    for (auto i = 0; i < xs.size(); ++i)
+    {
+        for (auto j = 0; j < ys.size(); ++j)
+        {
+            values[{i, j}] = normalisationFunction(xs[i], xDelta, ys[j], yDelta, values[{i, j}]);
+        }
+    }
+}
+
+void DataNormaliser2D::normaliseByGrid() { Messenger::warn("Grid normalisation not implemented for 2D data."); }
+
+void DataNormaliser2D::normaliseBySphericalShell()
+{
+    // We expect x values to be centre-bin values, and regularly spaced
+    const auto &xAxis = targetData_.xAxis();
+    const auto &yAxis = targetData_.yAxis();
+    auto &values = targetData_.values();
+
+    if (xAxis.size() < 2)
+        return;
+
+    // Derive first left-bin boundary from the delta between points 0 and 1
+    auto leftBin = xAxis[0] - (xAxis[1] - xAxis[0]) * 0.5;
+    auto r1Cubed = pow(leftBin, 3);
+    for (auto n = 0; n < xAxis.size(); ++n)
+    {
+        auto r2Cubed = 0.0, rightBin = 0.0;
+        for (auto m = 0; m < yAxis.size(); ++m)
+        {
+            // Get new right-bin from existing left bin boundary and current bin centre
+            auto rightBin = leftBin + 2 * (xAxis[n] - leftBin);
+            auto r2Cubed = pow(rightBin, 3);
+
+            // Calculate divisor for normalisation
+            auto divisor = (4.0 / 3.0) * PI * (r2Cubed - r1Cubed);
+
+            // Peform normalisation step
+            values[{n, m}] /= divisor;
+            if (targetData_.valuesHaveErrors())
+                targetData_.error(n, m) /= divisor;
+        }
+
+        // Overwrite old values
+        r1Cubed = r2Cubed;
+        leftBin = rightBin;
+    }
+}
+
+void DataNormaliser2D::normaliseTo(double value, bool absolute)
+{
+    auto sum = absolute ? Integrator::absSum(targetData_) : Integrator::sum(targetData_);
+    targetData_ /= sum;
+    targetData_ *= value;
+}
diff --git a/src/analyser/dataNormaliser2D.h b/src/analyser/dataNormaliser2D.h
new file mode 100644
index 0000000000..62217612ab
--- /dev/null
+++ b/src/analyser/dataNormaliser2D.h
@@ -0,0 +1,24 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "analyser/dataNormaliserBase.h"
+#include "math/data2D.h"
+
+using NormalisationFunction2D =
+    std::function<double(const double &, const double &, const double &, const double &, const double &)>;
+class DataNormaliser2D : public DataNormaliserBase<Data2D, NormalisationFunction2D>
+{
+    public:
+    DataNormaliser2D(Data2D &targetData);
+
+    /*
+     * Normalisation Functions
+     */
+    public:
+    void normalise(NormalisationFunction2D normalisationFunction) override;
+    void normaliseByGrid() override;
+    void normaliseBySphericalShell() override;
+    void normaliseTo(double value = 1.0, bool absolute = true) override;
+};
\ No newline at end of file
diff --git a/src/analyser/dataNormaliser3D.h b/src/analyser/dataNormaliser3D.h
index 70b69abba1..6de437a5c0 100644
--- a/src/analyser/dataNormaliser3D.h
+++ b/src/analyser/dataNormaliser3D.h
@@ -5,9 +5,9 @@
 
 #include "analyser/dataNormaliserBase.h"
 #include "math/data3D.h"
-#include <string_view>
 
-using NormalisationFunction3D = std::function<double(const double &, const double &, const double &, const double &)>;
+using NormalisationFunction3D = std::function<double(const double &, const double &, const double &, const double &,
+                                                     const double &, const double &, const double &)>;
 class DataNormaliser3D : public DataNormaliserBase<Data3D, NormalisationFunction3D>
 {
     public:
diff --git a/src/modules/angle/angle.cpp b/src/modules/angle/angle.cpp
index 4cb8580954..50216fd24f 100644
--- a/src/modules/angle/angle.cpp
+++ b/src/modules/angle/angle.cpp
@@ -8,127 +8,9 @@
 #include "keywords/speciesSiteVector.h"
 #include "keywords/vec3Double.h"
 #include "module/context.h"
-#include "procedure/nodes/calculateAngle.h"
-#include "procedure/nodes/calculateDistance.h"
-#include "procedure/nodes/collect1D.h"
-#include "procedure/nodes/collect2D.h"
-#include "procedure/nodes/collect3D.h"
-#include "procedure/nodes/operateExpression.h"
-#include "procedure/nodes/operateNormalise.h"
-#include "procedure/nodes/operateNumberDensityNormalise.h"
-#include "procedure/nodes/operateSitePopulationNormalise.h"
-#include "procedure/nodes/operateSphericalShellNormalise.h"
-#include "procedure/nodes/process1D.h"
-#include "procedure/nodes/process2D.h"
-#include "procedure/nodes/process3D.h"
-#include "procedure/nodes/select.h"
 
-AngleModule::AngleModule() : Module(ModuleTypes::Angle), analyser_(ProcedureNode::AnalysisContext)
+AngleModule::AngleModule() : Module(ModuleTypes::Angle)
 {
-    // Select: Site 'A'
-    selectA_ = analyser_.createRootNode<SelectProcedureNode>("A");
-    auto &forEachA = selectA_->branch()->get();
-
-    // -- Select: Site 'B'
-    selectB_ = forEachA.create<SelectProcedureNode>("B");
-    auto &forEachB = selectB_->branch()->get();
-
-    // -- -- Calculate: 'rAB'
-    auto calcAB = forEachB.create<CalculateDistanceProcedureNode>("rAB", selectA_, selectB_);
-
-    // -- -- Collect1D:  'RDF(AB)'
-    collectAB_ =
-        forEachB.create<Collect1DProcedureNode>({}, calcAB, ProcedureNode::AnalysisContext, rangeAB_.x, rangeAB_.y, rangeAB_.z);
-
-    // -- -- Select: Site 'C'
-    selectC_ = forEachB.create<SelectProcedureNode>("C");
-    auto &forEachC = selectC_->branch()->get();
-
-    // -- -- -- Calculate: 'rBC'
-    auto calcBC = forEachC.create<CalculateDistanceProcedureNode>({}, selectB_, selectC_);
-
-    // -- -- -- Calculate: 'aABC'
-    calculateAngle_ = forEachC.create<CalculateAngleProcedureNode>({}, selectA_, selectB_, selectC_);
-    calculateAngle_->keywords().set("Symmetric", symmetric_);
-
-    // -- -- -- Collect1D:  'RDF(BC)'
-    collectBC_ =
-        forEachC.create<Collect1DProcedureNode>({}, calcBC, ProcedureNode::AnalysisContext, rangeBC_.x, rangeBC_.y, rangeBC_.z);
-
-    // -- -- -- Collect1D:  'ANGLE(ABC)'
-    collectABC_ = forEachC.create<Collect1DProcedureNode>({}, calculateAngle_, ProcedureNode::AnalysisContext, angleRange_.x,
-                                                          angleRange_.y, angleRange_.z);
-
-    // -- -- -- Collect2D:  'DAngle (A-B)-C'
-    collectDAngleAB_ =
-        forEachC.create<Collect2DProcedureNode>({}, calcAB, calculateAngle_, ProcedureNode::AnalysisContext, rangeAB_.x,
-                                                rangeAB_.y, rangeAB_.z, angleRange_.x, angleRange_.y, angleRange_.z);
-
-    // -- -- -- Collect2D:  'DAngle A-(B-C)'
-    collectDAngleBC_ =
-        forEachC.create<Collect2DProcedureNode>({}, calcBC, calculateAngle_, ProcedureNode::AnalysisContext, rangeBC_.x,
-                                                rangeBC_.y, rangeBC_.z, angleRange_.x, angleRange_.y, angleRange_.z);
-
-    // -- -- -- Collect3D:  'rAB vs rBC vs aABC'
-    collectDDA_ = forEachC.create<Collect3DProcedureNode>({}, calcAB, calcBC, calculateAngle_, ProcedureNode::AnalysisContext,
-                                                          rangeAB_, rangeBC_, angleRange_);
-
-    // Process1D: 'RDF(AB)'
-    processAB_ = analyser_.createRootNode<Process1DProcedureNode>("RDF(AB)", collectAB_);
-    processAB_->keywords().set("LabelValue", std::string("g\\sub{AB}(r)"));
-    processAB_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-    auto &rdfABNormalisation = processAB_->branch()->get();
-    rdfABNormalisation.create<OperateSitePopulationNormaliseProcedureNode>({},
-                                                                           ConstNodeVector<SelectProcedureNode>({selectA_}));
-    rdfABNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>({selectB_}));
-    rdfABNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
-    // Process1D: 'RDF(BC)'
-    processBC_ = analyser_.createRootNode<Process1DProcedureNode>("RDF(BC)", collectBC_);
-    processBC_->keywords().set("LabelValue", std::string("g\\sub{BC}(r)"));
-    processBC_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-    auto &rdfBCNormalisation = processBC_->branch()->get();
-    rdfBCNormalisation.create<OperateSitePopulationNormaliseProcedureNode>(
-        {}, ConstNodeVector<SelectProcedureNode>({selectB_, selectA_}));
-    rdfBCNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>({selectC_}));
-    rdfBCNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
-    // Process1D: 'ANGLE(ABC)'
-    processAngle_ = analyser_.createRootNode<Process1DProcedureNode>("Angle(ABC)", collectABC_);
-    processAngle_->keywords().set("LabelValue", std::string("Normalised Frequency"));
-    processAngle_->keywords().set("LabelX", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    auto &angleNormalisation = processAngle_->branch()->get();
-    angleNormalisation.create<OperateExpressionProcedureNode>({}, "value/sin(toRad(x))");
-    angleNormalisation.create<OperateNormaliseProcedureNode>({}, 1.0);
-
-    // Process2D: 'DAngle (A-B)-C'
-    processDAngleAB_ = analyser_.createRootNode<Process2DProcedureNode>("DAngle((A-B)-C)", collectDAngleAB_);
-    processDAngleAB_->keywords().set("LabelValue", std::string("g\\sub{AB}(r)"));
-    processDAngleAB_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-    processDAngleAB_->keywords().set("LabelY", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    auto &dAngleABNormalisation = processDAngleAB_->branch()->get();
-    dAngleABNormalisationExpression_ = dAngleABNormalisation.create<OperateExpressionProcedureNode>(
-        {}, fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    dAngleABNormalisation.create<OperateSitePopulationNormaliseProcedureNode>(
-        {}, ConstNodeVector<SelectProcedureNode>({selectA_, selectC_}));
-    dAngleABNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({},
-                                                                             ConstNodeVector<SelectProcedureNode>({selectB_}));
-    dAngleABNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
-    // Process2D: 'DAngle A-(B-C)'
-    processDAngleBC_ = analyser_.createRootNode<Process2DProcedureNode>("DAngle(A-(B-C))", collectDAngleBC_);
-    processDAngleBC_->keywords().set("LabelValue", std::string("g\\sub{BC}(r)"));
-    processDAngleBC_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-    processDAngleBC_->keywords().set("LabelY", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    auto &dAngleBCNormalisation = processDAngleBC_->branch()->get();
-    dAngleBCNormalisationExpression_ = dAngleBCNormalisation.create<OperateExpressionProcedureNode>(
-        {}, fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    dAngleBCNormalisation.create<OperateSitePopulationNormaliseProcedureNode>(
-        {}, ConstNodeVector<SelectProcedureNode>({selectB_, selectA_}));
-    dAngleBCNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({},
-                                                                             ConstNodeVector<SelectProcedureNode>({selectC_}));
-    dAngleBCNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
     /*
      * Keywords
      */
@@ -136,12 +18,9 @@ AngleModule::AngleModule() : Module(ModuleTypes::Angle), analyser_(ProcedureNode
     keywords_.addTarget<ConfigurationKeyword>("Configuration", "Set target configuration for the module", targetConfiguration_);
 
     keywords_.setOrganisation("Options", "Sites", "Specify sites defining the angle interaction A-B-C.");
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteA", "Specify site(s) which represent 'A' in the interaction A-B-C",
-                                            selectA_->speciesSites(), selectA_->axesRequired());
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteB", "Specify site(s) which represent 'B' in the interaction A-B-C",
-                                            selectB_->speciesSites(), selectB_->axesRequired());
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteC", "Specify site(s) which represent 'C' in the interaction A-B-C",
-                                            selectC_->speciesSites(), selectC_->axesRequired());
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteA", "Specify site(s) which represent 'A' in the interaction A-B-C", a_);
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteB", "Specify site(s) which represent 'B' in the interaction A-B-C", b_);
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteC", "Specify site(s) which represent 'C' in the interaction A-B-C", c_);
 
     keywords_.setOrganisation("Options", "Ranges", "Ranges over which to bin quantities from the calculation.");
     keywords_.add<Vec3DoubleKeyword>("RangeAB", "Range (min, max, binwidth) of A-B distance binning", rangeAB_,
@@ -167,16 +46,16 @@ AngleModule::AngleModule() : Module(ModuleTypes::Angle), analyser_(ProcedureNode
 
     keywords_.setOrganisation("Export");
     keywords_.add<FileAndFormatKeyword>("ExportAB", "File format and file name under which to save calculated A-B RDF data",
-                                        processAB_->exportFileAndFormat(), "EndExportAB");
+                                        exportFileAndFormatAB_, "EndExportAB");
     keywords_.add<FileAndFormatKeyword>("ExportBC", "File format and file name under which to save calculated B-C RDF data",
-                                        processBC_->exportFileAndFormat(), "EndExportBC");
+                                        exportFileAndFormatBC_, "EndExportBC");
     keywords_.add<FileAndFormatKeyword>("ExportAngle",
                                         "File format and file name under which to save calculated A-B-C angle histogram",
-                                        processAngle_->exportFileAndFormat(), "EndExportAngle");
+                                        exportFileAndFormatAngle_, "EndExportAngle");
     keywords_.add<FileAndFormatKeyword>("ExportDAngleAB",
                                         "File format and file name under which to save calculated (A-B)-C distance-angle map",
-                                        processDAngleAB_->exportFileAndFormat(), "EndExportDAngleAB");
+                                        exportFileAndFormatDAngleAB_, "EndExportDAngleAB");
     keywords_.add<FileAndFormatKeyword>("ExportDAngleBC",
                                         "File format and file name under which to save calculated A-(B-C) distance-angle map",
-                                        processDAngleBC_->exportFileAndFormat(), "EndExportDAngleBC");
+                                        exportFileAndFormatDAngleBC_, "EndExportDAngleBC");
 }
diff --git a/src/modules/angle/angle.h b/src/modules/angle/angle.h
index dd264f6ad3..ff4bc12e0e 100644
--- a/src/modules/angle/angle.h
+++ b/src/modules/angle/angle.h
@@ -3,20 +3,9 @@
 
 #pragma once
 
+#include "io/export/data1D.h"
+#include "io/export/data2D.h"
 #include "module/module.h"
-#include "procedure/procedure.h"
-
-// Forward Declarations
-class CalculateAngleProcedureNode;
-class Collect1DProcedureNode;
-class Collect2DProcedureNode;
-class Collect3DProcedureNode;
-class OperateExpressionProcedureNode;
-class Process1DProcedureNode;
-class Process2DProcedureNode;
-class Process3DProcedureNode;
-class SelectProcedureNode;
-class SpeciesSite;
 
 // Calculate Angle Module
 class AngleModule : public Module
@@ -45,42 +34,11 @@ class AngleModule : public Module
     Vec3<double> angleRange_{0.0, 180.0, 1.0};
     // Whether the angular range should be considered symmetric about 90
     bool symmetric_{false};
-    // Analysis procedure to be run
-    Procedure analyser_;
-    // SelectNode for site A
-    std::shared_ptr<SelectProcedureNode> selectA_;
-    // SelectNode for site B
-    std::shared_ptr<SelectProcedureNode> selectB_;
-    // SelectNode for site C
-    std::shared_ptr<SelectProcedureNode> selectC_;
-    // CalculateAngle node for A-B-C angle
-    std::shared_ptr<CalculateAngleProcedureNode> calculateAngle_;
-    // Collect1DNode for A-B RDF
-    std::shared_ptr<Collect1DProcedureNode> collectAB_;
-    // Collect1DNode for B-C RDF
-    std::shared_ptr<Collect1DProcedureNode> collectBC_;
-    // Collect1DNode for A-B-C angle histogram
-    std::shared_ptr<Collect1DProcedureNode> collectABC_;
-    // Collect2DNode for (A-B)-C distance-angle data
-    std::shared_ptr<Collect2DProcedureNode> collectDAngleAB_;
-    // Collect2DNode for A-(B-C) distance-angle data
-    std::shared_ptr<Collect2DProcedureNode> collectDAngleBC_;
-    // Collect3DNode for A-B vs B-C vs A-B-C distance-distance-angle data
-    std::shared_ptr<Collect3DProcedureNode> collectDDA_;
-    // Process1DNode for A-B RDF
-    std::shared_ptr<Process1DProcedureNode> processAB_;
-    // Process1DNode for B-c RDF
-    std::shared_ptr<Process1DProcedureNode> processBC_;
-    // Process1DNode for A-B-C angle histogram
-    std::shared_ptr<Process1DProcedureNode> processAngle_;
-    // Process2DNode for (A-B)-C distance-angle data
-    std::shared_ptr<Process2DProcedureNode> processDAngleAB_;
-    // Process2DNode for A-(B-C) distance-angle data
-    std::shared_ptr<Process2DProcedureNode> processDAngleBC_;
-    // Normalisation expressions for (A-B)-C and A-(B-C) maps
-    std::shared_ptr<OperateExpressionProcedureNode> dAngleABNormalisationExpression_, dAngleBCNormalisationExpression_;
-    // Process3DNode for A-B vs B-C vs A-B-C distance-distance-angle data
-    std::shared_ptr<Process3DProcedureNode> processDDA_;
+    // Target SpeciesSite definitions
+    std::vector<const SpeciesSite *> a_, b_, c_;
+    // Export targets
+    Data1DExportFileFormat exportFileAndFormatAB_, exportFileAndFormatBC_, exportFileAndFormatAngle_;
+    Data2DExportFileFormat exportFileAndFormatDAngleAB_, exportFileAndFormatDAngleBC_;
 
     /*
      * Processing
diff --git a/src/modules/angle/gui/angleWidgetFuncs.cpp b/src/modules/angle/gui/angleWidgetFuncs.cpp
index eebba7ba83..3b232f35dc 100644
--- a/src/modules/angle/gui/angleWidgetFuncs.cpp
+++ b/src/modules/angle/gui/angleWidgetFuncs.cpp
@@ -95,29 +95,26 @@ void AngleModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &u
 
     // Calculated A...B RDF
     if (rdfABGraph_->renderables().empty())
-        rdfABGraph_->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//RDF(AB)", module_->name()), "A...B g(r)")
+        rdfABGraph_->createRenderable<RenderableData1D>(fmt::format("{}//RDF(AB)", module_->name()), "A...B g(r)")
             ->setColour(StockColours::BlueStockColour);
 
     // Calculated B...C RDF
     if (rdfBCGraph_->renderables().empty())
-        rdfBCGraph_->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//RDF(BC)", module_->name()), "B...C g(r)")
+        rdfBCGraph_->createRenderable<RenderableData1D>(fmt::format("{}//RDF(BC)", module_->name()), "B...C g(r)")
             ->setColour(StockColours::BlueStockColour);
 
     // Calculated angle histogram
     if (angleGraph_->renderables().empty())
-        angleGraph_
-            ->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//Angle(ABC)", module_->name()), "A-B...C Angle")
+        angleGraph_->createRenderable<RenderableData1D>(fmt::format("{}//Angle(ABC)", module_->name()), "A-B...C Angle")
             ->setColour(StockColours::RedStockColour);
 
     // Calculated (A-B)-C distance-angle map
     if (dAngleABGraph_->renderables().empty())
-        dAngleABGraph_->createRenderable<RenderableData2D>(fmt::format("{}//Process2D//DAngle((A-B)-C)", module_->name()),
-                                                           "A-B vs A-B-C");
+        dAngleABGraph_->createRenderable<RenderableData2D>(fmt::format("{}//DAngle((A-B)-C)", module_->name()), "A-B vs A-B-C");
 
     // Calculated A-(B-C) distance-angle map
     if (dAngleBCGraph_->renderables().empty())
-        dAngleBCGraph_->createRenderable<RenderableData2D>(fmt::format("{}//Process2D//DAngle(A-(B-C))", module_->name()),
-                                                           "B-C vs A-B-C");
+        dAngleBCGraph_->createRenderable<RenderableData2D>(fmt::format("{}//DAngle(A-(B-C))", module_->name()), "B-C vs A-B-C");
 
     rdfABGraph_->validateRenderables(dissolve_.processingModuleData());
     rdfBCGraph_->validateRenderables(dissolve_.processingModuleData());
diff --git a/src/modules/angle/process.cpp b/src/modules/angle/process.cpp
index 814882591e..687bfe963d 100644
--- a/src/modules/angle/process.cpp
+++ b/src/modules/angle/process.cpp
@@ -1,16 +1,18 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
-#include "expression/variable.h"
+#include "analyser/dataExporter.h"
+#include "analyser/dataNormaliser1D.h"
+#include "analyser/dataNormaliser2D.h"
+#include "analyser/dataNormaliser3D.h"
+#include "analyser/siteSelector.h"
 #include "main/dissolve.h"
+#include "math/histogram1D.h"
+#include "math/histogram2D.h"
+#include "math/histogram3D.h"
+#include "math/range.h"
 #include "module/context.h"
 #include "modules/angle/angle.h"
-#include "procedure/nodes/calculateAngle.h"
-#include "procedure/nodes/collect1D.h"
-#include "procedure/nodes/collect2D.h"
-#include "procedure/nodes/collect3D.h"
-#include "procedure/nodes/operateExpression.h"
-#include "procedure/nodes/select.h"
 
 // Run main processing
 Module::ExecutionResult AngleModule::process(ModuleContext &moduleContext)
@@ -22,45 +24,210 @@ Module::ExecutionResult AngleModule::process(ModuleContext &moduleContext)
         return ExecutionResult::Failed;
     }
 
-    // Ensure any parameters in our nodes are set correctly
-    selectB_->setDistanceReferenceSite(selectA_);
-    selectB_->setInclusiveDistanceRange({rangeAB_.x, rangeAB_.y});
-    selectC_->setDistanceReferenceSite(selectB_);
-    selectC_->setInclusiveDistanceRange({rangeBC_.x, rangeBC_.y});
-    calculateAngle_->keywords().set("Symmetric", symmetric_);
-    dAngleABNormalisationExpression_->setExpression(
-        fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    dAngleBCNormalisationExpression_->setExpression(
-        fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    collectDDA_->keywords().set("RangeX", rangeAB_);
-    collectDDA_->keywords().set("RangeY", rangeBC_);
-    collectDDA_->keywords().set("RangeZ", angleRange_);
-    collectAB_->keywords().set("RangeX", rangeAB_);
-    collectBC_->keywords().set("RangeX", rangeBC_);
-    collectABC_->keywords().set("RangeX", angleRange_);
-    collectDAngleAB_->keywords().set("RangeX", rangeAB_);
-    collectDAngleAB_->keywords().set("RangeY", angleRange_);
-    collectDAngleBC_->keywords().set("RangeX", rangeBC_);
-    collectDAngleBC_->keywords().set("RangeY", angleRange_);
-    if (excludeSameMoleculeAB_)
-        selectB_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{selectA_});
-    else
-        selectB_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{});
-    if (excludeSameMoleculeBC_)
-        selectC_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{selectB_});
-    else
-        selectC_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{});
-    if (excludeSameSiteAC_)
-        selectC_->keywords().set("ExcludeSameSite", ConstNodeVector<SelectProcedureNode>{selectA_});
-    else
-        selectC_->keywords().set("ExcludeSameSite", ConstNodeVector<SelectProcedureNode>{});
-
-    // Execute the analysis
-    if (!analyser_.execute({moduleContext.dissolve(), targetConfiguration_, name()}))
+    auto &processingData = moduleContext.dissolve().processingModuleData();
+
+    // Select site A
+    SiteSelector a(targetConfiguration_, a_);
+
+    // Select site B
+    SiteSelector b(targetConfiguration_, b_);
+
+    // Select site C
+    SiteSelector c(targetConfiguration_, c_);
+
+    // RDF(A-B)
+    auto [rAB, rABStatus] = processingData.realiseIf<Histogram1D>("rAB", name(), GenericItem::InRestartFileFlag);
+    if (rABStatus == GenericItem::ItemStatus::Created)
+        rAB.initialise(rangeAB_.x, rangeAB_.y, rangeAB_.z);
+
+    // RDF(B-C)
+    auto [rBC, rBCStatus] = processingData.realiseIf<Histogram1D>("rBC", name(), GenericItem::InRestartFileFlag);
+    if (rBCStatus == GenericItem::ItemStatus::Created)
+        rBC.initialise(rangeBC_.x, rangeBC_.y, rangeBC_.z);
+
+    // Angle(A-B-C)
+    auto [aABC, aABCStatus] = processingData.realiseIf<Histogram1D>("aABC", name(), GenericItem::InRestartFileFlag);
+    if (aABCStatus == GenericItem::ItemStatus::Created)
+        aABC.initialise(angleRange_.x, angleRange_.y, angleRange_.z);
+
+    // DAngle((A-B)-C)
+    auto [dAngleAB, dAngleABStatus] = processingData.realiseIf<Histogram2D>("DAngleAB", name(), GenericItem::InRestartFileFlag);
+    if (dAngleABStatus == GenericItem::ItemStatus::Created)
+        dAngleAB.initialise(rangeAB_.x, rangeAB_.y, rangeAB_.z, angleRange_.x, angleRange_.y, angleRange_.z);
+
+    // DAngle(A-(B-C))
+    auto [dAngleBC, dAngleBCStatus] = processingData.realiseIf<Histogram2D>("DAngleBC", name(), GenericItem::InRestartFileFlag);
+    if (dAngleBCStatus == GenericItem::ItemStatus::Created)
+        dAngleBC.initialise(rangeBC_.x, rangeBC_.y, rangeBC_.z, angleRange_.x, angleRange_.y, angleRange_.z);
+
+    // DDAngle(A-B-C)
+    auto [dAngleABC, dAngleABCStatus] =
+        processingData.realiseIf<Histogram3D>("DAngleABC", name(), GenericItem::InRestartFileFlag);
+    if (dAngleABCStatus == GenericItem::ItemStatus::Created)
+        dAngleABC.initialise(rangeAB_.x, rangeAB_.y, rangeAB_.z, rangeBC_.x, rangeBC_.y, rangeBC_.z, angleRange_.x,
+                             angleRange_.y, angleRange_.z);
+
+    rAB.zeroBins();
+    rBC.zeroBins();
+    aABC.zeroBins();
+    dAngleAB.zeroBins();
+    dAngleBC.zeroBins();
+    dAngleABC.zeroBins();
+
+    auto nAAvailable = a.sites().size(), nACumulative = a.sites().size();
+    auto nASelections = 1;
+    auto nBAvailable = 0, nBCumulative = 0, nBSelections = 0;
+    auto nCAvailable = 0, nCCumulative = 0, nCSelections = 0;
+
+    for (const auto &[siteA, indexA] : a.sites())
     {
-        Messenger::error("Angle experienced problems with its analysis.\n");
-        return ExecutionResult::Failed;
+        ++nBSelections;
+        for (const auto &[siteB, indexB] : b.sites())
+        {
+
+            if (excludeSameMoleculeAB_ && (siteB->molecule() == siteA->molecule()))
+                continue;
+
+            auto distAB = targetConfiguration_->box()->minimumDistance(siteA->origin(), siteB->origin());
+
+            ++nBAvailable;
+
+            if (!Range(rangeAB_.x, rangeAB_.y).contains(distAB))
+                continue;
+
+            rAB.bin(distAB);
+
+            ++nBCumulative;
+            ++nCSelections;
+
+            for (const auto &[siteC, indexC] : c.sites())
+            {
+
+                if (excludeSameMoleculeBC_ && (siteC->molecule() == siteB->molecule()))
+                    continue;
+
+                if (excludeSameSiteAC_ && (siteC == siteA))
+                    continue;
+
+                ++nCAvailable;
+
+                auto distBC = targetConfiguration_->box()->minimumDistance(siteB->origin(), siteC->origin());
+
+                if (!Range(rangeBC_.x, rangeBC_.y).contains(distBC))
+                    continue;
+
+                ++nCCumulative;
+
+                auto angle = targetConfiguration_->box()->angleInDegrees(siteA->origin(), siteB->origin(), siteC->origin());
+                if (symmetric_ && angle > 90.0)
+                    angle = 180.0 - angle;
+
+                rBC.bin(distBC);
+                aABC.bin(angle);
+                dAngleAB.bin(distAB, angle);
+                dAngleBC.bin(distBC, angle);
+                dAngleABC.bin(distAB, distBC, angle);
+            }
+        }
     }
 
+    // Accumulate histograms
+    rAB.accumulate();
+    rBC.accumulate();
+    aABC.accumulate();
+    dAngleAB.accumulate();
+    dAngleBC.accumulate();
+    dAngleABC.accumulate();
+
+    // RDF(A-B)
+    auto &normalisedAB = processingData.realise<Data1D>("RDF(AB)", name(), GenericItem::InRestartFileFlag);
+    normalisedAB = rAB.accumulatedData();
+    DataNormaliser1D normaliserAB(normalisedAB);
+    // Normalise by A site population
+    normaliserAB.normaliseDivide(double(nACumulative) / nASelections);
+    // Normalise by B site population density
+    normaliserAB.normaliseDivide((double(nBCumulative) / nBSelections) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    normaliserAB.normaliseBySphericalShell();
+
+    // RDF(B-C)
+    auto &normalisedBC = processingData.realise<Data1D>("RDF(BC)", name(), GenericItem::InRestartFileFlag);
+    normalisedBC = rBC.accumulatedData();
+    DataNormaliser1D normaliserBC(normalisedBC);
+    // Normalise by A site population
+    normaliserBC.normaliseDivide(double(nACumulative) / nASelections);
+    // Normalise by B site population
+    normaliserBC.normaliseDivide(double(nBCumulative) / nBSelections);
+    // Normalise by C site population density
+    normaliserBC.normaliseDivide((double(nCAvailable) / nCSelections) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    normaliserBC.normaliseBySphericalShell();
+
+    // Angle(A-B-C)
+    auto &normalisedAngle = processingData.realise<Data1D>("Angle(ABC)", name(), GenericItem::InRestartFileFlag);
+    normalisedAngle = aABC.accumulatedData();
+    DataNormaliser1D normaliserAngle(normalisedAngle);
+    // Normalise by value / sin(x)
+    normaliserAngle.normalise([](const auto &x, const auto &xDelta, const auto &value) { return value / sin(x / DEGRAD); });
+    // Normalise to 1.0
+    normaliserAngle.normaliseTo();
+
+    // DAngle((A-B)-C)
+    auto &normalisedDAngleAB = processingData.realise<Data2D>("DAngle((A-B)-C)", name(), GenericItem::InRestartFileFlag);
+    normalisedDAngleAB = dAngleAB.accumulatedData();
+    DataNormaliser2D normaliserDAngleAB(normalisedDAngleAB);
+    // Normalise by value / sin(y) / sin(yDelta)
+    normaliserDAngleAB.normalise([&](const auto &x, const auto &xDelta, const auto &y, const auto &yDelta, const auto &value)
+                                 { return (symmetric_ ? value : value * 2.0) / sin(y / DEGRAD) / sin(yDelta / DEGRAD); });
+    // Normalise by A site population
+    normaliserDAngleAB.normaliseDivide(double(nACumulative) / nASelections);
+    // Normalise by C site population
+    normaliserDAngleAB.normaliseDivide(double(nCCumulative) / nCSelections);
+    // Normalise by B site population density
+    normaliserDAngleAB.normaliseDivide((double(nBAvailable) / nBSelections) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    normaliserDAngleAB.normaliseBySphericalShell();
+
+    // DAngle(A-(B-C))
+    auto &normalisedDAngleBC = processingData.realise<Data2D>("DAngle(A-(B-C))", name(), GenericItem::InRestartFileFlag);
+    normalisedDAngleBC = dAngleBC.accumulatedData();
+    DataNormaliser2D normaliserDAngleBC(normalisedDAngleBC);
+    // Normalise by value / sin(y) / sin(yDelta)
+    normaliserDAngleBC.normalise([&](const auto &x, const auto &xDelta, const auto &y, const auto &yDelta, const auto &value)
+                                 { return (symmetric_ ? value : value * 2.0) / sin(y / DEGRAD) / sin(yDelta / DEGRAD); });
+    // Normalise by A site population
+    normaliserDAngleBC.normaliseDivide(double(nACumulative) / nASelections);
+    // Normalise by B site population
+    normaliserDAngleBC.normaliseDivide(double(nBCumulative) / nBSelections);
+    // Normalise by C site population density
+    normaliserDAngleBC.normaliseDivide((double(nCAvailable) / nCSelections) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    normaliserDAngleBC.normaliseBySphericalShell();
+
+    // Save RDF(A-B) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(normalisedAB, exportFileAndFormatAB_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save RDF(B-C) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(normalisedBC, exportFileAndFormatBC_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save Angle(A-B-C) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(normalisedAngle, exportFileAndFormatAngle_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save DAngle((A-B)-C) data?
+    if (!DataExporter<Data2D, Data2DExportFileFormat>::exportData(normalisedDAngleAB, exportFileAndFormatDAngleAB_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save DAngle(A-(B-C)) data?
+    if (!DataExporter<Data2D, Data2DExportFileFormat>::exportData(normalisedDAngleBC, exportFileAndFormatDAngleBC_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
     return ExecutionResult::Success;
 }
diff --git a/src/modules/axisAngle/axisAngle.cpp b/src/modules/axisAngle/axisAngle.cpp
index f96800ba4a..1ebf7859df 100644
--- a/src/modules/axisAngle/axisAngle.cpp
+++ b/src/modules/axisAngle/axisAngle.cpp
@@ -7,86 +7,9 @@
 #include "keywords/fileAndFormat.h"
 #include "keywords/speciesSiteVector.h"
 #include "keywords/vec3Double.h"
-#include "procedure/nodes/calculateAxisAngle.h"
-#include "procedure/nodes/calculateDistance.h"
-#include "procedure/nodes/collect1D.h"
-#include "procedure/nodes/collect2D.h"
-#include "procedure/nodes/operateExpression.h"
-#include "procedure/nodes/operateNormalise.h"
-#include "procedure/nodes/operateNumberDensityNormalise.h"
-#include "procedure/nodes/operateSitePopulationNormalise.h"
-#include "procedure/nodes/operateSphericalShellNormalise.h"
-#include "procedure/nodes/process1D.h"
-#include "procedure/nodes/process2D.h"
-#include "procedure/nodes/select.h"
 
-AxisAngleModule::AxisAngleModule() : Module(ModuleTypes::AxisAngle), analyser_(ProcedureNode::AnalysisContext)
+AxisAngleModule::AxisAngleModule() : Module(ModuleTypes::AxisAngle)
 {
-    // Select: Site 'A'
-    selectA_ = analyser_.createRootNode<SelectProcedureNode>("A", std::vector<const SpeciesSite *>{},
-                                                             ProcedureNode::NodeContext::AnalysisContext, true);
-    auto &forEachA = selectA_->branch()->get();
-
-    // -- Select: Site 'B'
-    selectB_ = forEachA.create<SelectProcedureNode>("B", std::vector<const SpeciesSite *>{},
-                                                    ProcedureNode::NodeContext::AnalysisContext, true);
-    selectB_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{selectA_});
-    auto &forEachB = selectB_->branch()->get();
-
-    // -- -- Calculate: 'rAB'
-    auto calcDistance = forEachB.create<CalculateDistanceProcedureNode>({}, selectA_, selectB_);
-
-    // -- -- Calculate: 'axisAngle'
-    calculateAxisAngle_ =
-        forEachB.create<CalculateAxisAngleProcedureNode>({}, selectA_, OrientedSite::XAxis, selectB_, OrientedSite::XAxis);
-    calculateAxisAngle_->keywords().set("Symmetric", symmetric_);
-
-    // -- -- Collect2D:  'rAB vs axisAngle)'
-    collectDAngle_ = forEachB.create<Collect2DProcedureNode>({}, calcDistance, calculateAxisAngle_,
-                                                             ProcedureNode::AnalysisContext, distanceRange_.x, distanceRange_.y,
-                                                             distanceRange_.z, angleRange_.x, angleRange_.y, angleRange_.z);
-    auto &subCollection = collectDAngle_->branch()->get();
-
-    // -- -- -- Collect1D:  'RDF(AB)'
-    collectDistance_ = subCollection.create<Collect1DProcedureNode>({}, calcDistance, ProcedureNode::AnalysisContext,
-                                                                    distanceRange_.x, distanceRange_.y, distanceRange_.z);
-
-    // -- -- -- Collect1D:  'ANGLE(axis-axis)'
-    collectAngle_ = subCollection.create<Collect1DProcedureNode>({}, calculateAxisAngle_, ProcedureNode::AnalysisContext,
-                                                                 angleRange_.x, angleRange_.y, angleRange_.z);
-
-    // Process1D: 'RDF(AB)'
-    processDistance_ =
-        analyser_.createRootNode<Process1DProcedureNode>("RDF(AB)", collectDistance_, ProcedureNode::OperateContext);
-    processDistance_->keywords().set("LabelValue", std::string("g(r)"));
-    processDistance_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-
-    auto &rdfNormalisation = processDistance_->branch()->get();
-    rdfNormalisation.create<OperateSitePopulationNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>{selectA_});
-    rdfNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>{selectB_});
-    rdfNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
-    // Process1D: 'ANGLE(axis)'
-    processAngle_ = analyser_.createRootNode<Process1DProcedureNode>("AxisAngle(AB)", collectAngle_);
-    processAngle_->keywords().set("LabelValue", std::string("Normalised Frequency"));
-    processAngle_->keywords().set("LabelX", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    auto &angleNormalisation = processAngle_->branch()->get();
-    angleNormalisation.create<OperateExpressionProcedureNode>({}, "value/sin(toRad(x))");
-    angleNormalisation.create<OperateNormaliseProcedureNode>({}, 1.0);
-
-    // Process2D: 'DAngle'
-    processDAngle_ = analyser_.createRootNode<Process2DProcedureNode>("DAxisAngle", collectDAngle_);
-    processDAngle_->keywords().set("LabelX", std::string("\\it{r}, \\symbol{Angstrom}"));
-    processDAngle_->keywords().set("LabelY", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    processDAngle_->keywords().set("LabelValue", std::string("g(r)"));
-    auto &dAngleNormalisation = processDAngle_->branch()->get();
-    dAngleNormalisationExpression_ = dAngleNormalisation.create<OperateExpressionProcedureNode>(
-        {}, fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    dAngleNormalisation.create<OperateSitePopulationNormaliseProcedureNode>({},
-                                                                            ConstNodeVector<SelectProcedureNode>({selectA_}));
-    dAngleNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>{selectB_});
-    dAngleNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
     /*
      * Keywords
      */
@@ -94,13 +17,11 @@ AxisAngleModule::AxisAngleModule() : Module(ModuleTypes::AxisAngle), analyser_(P
     keywords_.addTarget<ConfigurationKeyword>("Configuration", "Set target configuration for the module", targetConfiguration_);
 
     keywords_.setOrganisation("Options", "Sites", "Specify sites defining the axis angle interaction A-B...C.");
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteA", "Specify site(s) which represent 'A' in the interaction A-B...C",
-                                            selectA_->speciesSites(), selectA_->axesRequired());
-    keywords_.add<EnumOptionsKeyword<OrientedSite::SiteAxis>>("AxisA", "Axis to use from site A", calculateAxisAngle_->axis(0),
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteA", "Specify site(s) which represent 'A' in the interaction A-B...C", a_);
+    keywords_.add<EnumOptionsKeyword<OrientedSite::SiteAxis>>("AxisA", "Axis to use from site A", axisA_,
                                                               OrientedSite::siteAxis());
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteB", "Specify site(s) which represent 'B' in the interaction A-B...C",
-                                            selectB_->speciesSites(), selectB_->axesRequired());
-    keywords_.add<EnumOptionsKeyword<OrientedSite::SiteAxis>>("AxisB", "Axis to use from site B", calculateAxisAngle_->axis(1),
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteB", "Specify site(s) which represent 'B' in the interaction A-B...C", b_);
+    keywords_.add<EnumOptionsKeyword<OrientedSite::SiteAxis>>("AxisB", "Axis to use from site B", axisB_,
                                                               OrientedSite::siteAxis());
 
     keywords_.setOrganisation("Options", "Ranges", "Ranges over which to bin quantities from the calculation.");
@@ -120,11 +41,11 @@ AxisAngleModule::AxisAngleModule() : Module(ModuleTypes::AxisAngle), analyser_(P
 
     keywords_.setOrganisation("Export");
     keywords_.add<FileAndFormatKeyword>("ExportRDF", "File format and file name under which to save calculated B-C RDF",
-                                        processDistance_->exportFileAndFormat(), "EndExportRDF");
+                                        exportFileAndFormatRDF_, "EndExportRDF");
     keywords_.add<FileAndFormatKeyword>(
         "ExportAngle", "File format and file name under which to save calculated A-B...C angle histogram to disk",
-        processAngle_->exportFileAndFormat(), "EndExportAngle");
+        exportFileAndFormatAxisAngle_, "EndExportAngle");
     keywords_.add<FileAndFormatKeyword>("ExportDAngle",
                                         "File format and file name under which to save calculated A-B...C angle map to disk",
-                                        processDAngle_->exportFileAndFormat(), "EndExportDAngle");
+                                        exportFileAndFormatDAxisAngle_, "EndExportDAngle");
 }
diff --git a/src/modules/axisAngle/axisAngle.h b/src/modules/axisAngle/axisAngle.h
index 8f042c7ad9..582f9e0750 100644
--- a/src/modules/axisAngle/axisAngle.h
+++ b/src/modules/axisAngle/axisAngle.h
@@ -3,17 +3,12 @@
 
 #pragma once
 
+#include "classes/site.h"
+#include "io/export/data1D.h"
+#include "io/export/data2D.h"
 #include "module/module.h"
-#include "procedure/procedure.h"
 
 // Forward Declarations
-class CalculateAxisAngleProcedureNode;
-class Collect1DProcedureNode;
-class Collect2DProcedureNode;
-class OperateExpressionProcedureNode;
-class Process1DProcedureNode;
-class Process2DProcedureNode;
-class SelectProcedureNode;
 class SpeciesSite;
 
 // Calculate Axis Angle Module
@@ -37,28 +32,16 @@ class AxisAngleModule : public Module
     Vec3<double> angleRange_{0.0, 180.0, 10.0};
     // Whether the angular range should be considered symmetric about 90
     bool symmetric_{false};
-    // Analysis procedure to be run
-    Procedure analyser_;
-    // SelectNode for site A
-    std::shared_ptr<SelectProcedureNode> selectA_;
-    // SelectNode for site B
-    std::shared_ptr<SelectProcedureNode> selectB_;
-    // CalculateAxisAngle node
-    std::shared_ptr<CalculateAxisAngleProcedureNode> calculateAxisAngle_;
-    // Collect1DNode for A-B RDF
-    std::shared_ptr<Collect1DProcedureNode> collectDistance_;
-    // Collect1DNode for A-B angle histogram
-    std::shared_ptr<Collect1DProcedureNode> collectAngle_;
-    // Collect2DNode for distance-angle data
-    std::shared_ptr<Collect2DProcedureNode> collectDAngle_;
-    // Process1DNode for A-B RDF
-    std::shared_ptr<Process1DProcedureNode> processDistance_;
-    // Process1DNode for A-B-C angle histogram
-    std::shared_ptr<Process1DProcedureNode> processAngle_;
-    // Process2DNode for distance-angle data
-    std::shared_ptr<Process2DProcedureNode> processDAngle_;
-    // Normalisation expression for distance-angle map
-    std::shared_ptr<OperateExpressionProcedureNode> dAngleNormalisationExpression_;
+    // Target SpeciesSite definitions
+    std::vector<const SpeciesSite *> a_, b_;
+    // Axes to use for sites
+    OrientedSite::SiteAxis axisA_{OrientedSite::SiteAxis::XAxis}, axisB_{OrientedSite::SiteAxis::XAxis};
+    // Export file and format for RDF
+    Data1DExportFileFormat exportFileAndFormatRDF_;
+    // Export file and format for AxisAngle
+    Data1DExportFileFormat exportFileAndFormatAxisAngle_;
+    // Export file and format for DAxisAngle
+    Data2DExportFileFormat exportFileAndFormatDAxisAngle_;
 
     /*
      * Processing
diff --git a/src/modules/axisAngle/gui/axisAngleWidgetFuncs.cpp b/src/modules/axisAngle/gui/axisAngleWidgetFuncs.cpp
index e1d6c0c679..bcc87f58a3 100644
--- a/src/modules/axisAngle/gui/axisAngleWidgetFuncs.cpp
+++ b/src/modules/axisAngle/gui/axisAngleWidgetFuncs.cpp
@@ -68,19 +68,18 @@ void AxisAngleModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags
     {
         // Calculated A...B RDF
         if (rdfGraph_->renderables().empty())
-            rdfGraph_->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//RDF(AB)", module_->name()), "A...B g(r)")
+            rdfGraph_->createRenderable<RenderableData1D>(fmt::format("{}//RDF(AB)", module_->name()), "A...B g(r)")
                 ->setColour(StockColours::BlueStockColour);
 
         // Calculated angle histogram
         if (angleGraph_->renderables().empty())
-            angleGraph_
-                ->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//AxisAngle(AB)", module_->name()), "Axis Angle")
+            angleGraph_->createRenderable<RenderableData1D>(fmt::format("{}//AxisAngle(AB)", module_->name()), "Axis Angle")
                 ->setColour(StockColours::RedStockColour);
 
         // Calculated distance-angle map
         if (dAngleGraph_->renderables().empty())
         {
-            auto x = dAngleGraph_->createRenderable<RenderableData2D>(fmt::format("{}//Process2D//DAxisAngle", module_->name()),
+            auto x = dAngleGraph_->createRenderable<RenderableData2D>(fmt::format("{}//DAxisAngle", module_->name()),
                                                                       "A...B vs Axis Angle");
             x->colour().setStyle(ColourDefinition::HSVGradientStyle);
         }
diff --git a/src/modules/axisAngle/process.cpp b/src/modules/axisAngle/process.cpp
index 8bac9ba8c3..36c1ca7f5d 100644
--- a/src/modules/axisAngle/process.cpp
+++ b/src/modules/axisAngle/process.cpp
@@ -1,15 +1,16 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
+#include "analyser/dataNormaliser1D.h"
+#include "analyser/dataNormaliser2D.h"
+#include "analyser/siteSelector.h"
 #include "base/sysFunc.h"
 #include "main/dissolve.h"
+#include "math/histogram1D.h"
+#include "math/histogram2D.h"
 #include "module/context.h"
 #include "modules/axisAngle/axisAngle.h"
-#include "procedure/nodes/calculateAxisAngle.h"
-#include "procedure/nodes/collect1D.h"
-#include "procedure/nodes/collect2D.h"
-#include "procedure/nodes/operateExpression.h"
-#include "procedure/nodes/select.h"
 
 // Run main processing
 Module::ExecutionResult AxisAngleModule::process(ModuleContext &moduleContext)
@@ -21,25 +22,109 @@ Module::ExecutionResult AxisAngleModule::process(ModuleContext &moduleContext)
         return ExecutionResult::Failed;
     }
 
-    // Ensure any parameters in our nodes are set correctly
-    calculateAxisAngle_->keywords().set("Symmetric", symmetric_);
-    dAngleNormalisationExpression_->setExpression(
-        fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    collectDistance_->keywords().set("RangeX", distanceRange_);
-    collectAngle_->keywords().set("RangeX", angleRange_);
-    collectDAngle_->keywords().set("RangeX", distanceRange_);
-    collectDAngle_->keywords().set("RangeY", angleRange_);
-    if (excludeSameMolecule_)
-        selectB_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{selectA_});
-    else
-        selectB_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{});
-
-    // Execute the analysis
-    if (!analyser_.execute({moduleContext.dissolve(), targetConfiguration_, name()}))
+    auto &processingData = moduleContext.dissolve().processingModuleData();
+
+    // Select site A
+    SiteSelector a(targetConfiguration_, a_);
+
+    // Select site B
+    SiteSelector b(targetConfiguration_, b_);
+
+    // RDF(A-B)
+    auto [rAB, rABStatus] = processingData.realiseIf<Histogram1D>("rAB", name(), GenericItem::InRestartFileFlag);
+    if (rABStatus == GenericItem::ItemStatus::Created)
+        rAB.initialise(distanceRange_.x, distanceRange_.y, distanceRange_.z);
+
+    // AxisAngle(A-B)
+    auto [aAB, aABStatus] = processingData.realiseIf<Histogram1D>("aAB", name(), GenericItem::InRestartFileFlag);
+    if (aABStatus == GenericItem::ItemStatus::Created)
+        aAB.initialise(angleRange_.x, angleRange_.y, angleRange_.z);
+
+    // DAxisAngle(A-B)
+    auto [dAxisAngle, dAxisAngleStatus] =
+        processingData.realiseIf<Histogram2D>("dAxisAngle", name(), GenericItem::InRestartFileFlag);
+    if (dAxisAngleStatus == GenericItem::ItemStatus::Created)
+        dAxisAngle.initialise(distanceRange_.x, distanceRange_.y, distanceRange_.z, angleRange_.x, angleRange_.y,
+                              angleRange_.z);
+
+    rAB.zeroBins();
+    aAB.zeroBins();
+    dAxisAngle.zeroBins();
+
+    for (const auto &[siteA, indexA] : a.sites())
     {
-        Messenger::error("AxisAngle experienced problems with its analysis.\n");
-        return ExecutionResult::Failed;
+        for (const auto &[siteB, indexB] : b.sites())
+        {
+            if (excludeSameMolecule_ && (siteA->molecule() == siteB->molecule()))
+                continue;
+
+            auto distanceAB = targetConfiguration_->box()->minimumDistance(siteA->origin(), siteB->origin());
+            auto axisAngle = Box::angleInDegrees(siteA->axes().columnAsVec3(axisA_), siteB->axes().columnAsVec3(axisB_));
+            if (symmetric_ && axisAngle > 90.0)
+                axisAngle = 180.0 - axisAngle;
+
+            if (dAxisAngle.bin(distanceAB, axisAngle))
+            {
+                rAB.bin(distanceAB);
+                aAB.bin(axisAngle);
+            }
+        }
     }
 
+    // Accumulate histograms
+    rAB.accumulate();
+    aAB.accumulate();
+    dAxisAngle.accumulate();
+
+    // RDF(A-B)
+    auto &rABNormalised = processingData.realise<Data1D>("RDF(AB)", name(), GenericItem::InRestartFileFlag);
+    rABNormalised = rAB.accumulatedData();
+    DataNormaliser1D rABNormaliser(rABNormalised);
+
+    // Normalise by A site population
+    rABNormaliser.normaliseDivide(double(a.sites().size()));
+    // Normalise by B site population density
+    rABNormaliser.normaliseDivide(double(b.sites().size()) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    rABNormaliser.normaliseBySphericalShell();
+
+    // AxisAngle(A-B)
+    auto &aABNormalised = processingData.realise<Data1D>("AxisAngle(AB)", name(), GenericItem::InRestartFileFlag);
+    aABNormalised = aAB.accumulatedData();
+    DataNormaliser1D aABNormaliser(aABNormalised);
+    // Normalise by value / sin(x)
+    aABNormaliser.normalise([](const auto &x, const auto &xDelta, const auto &value) { return value / sin(x / DEGRAD); });
+    // Normalise to 1.0
+    aABNormaliser.normaliseTo();
+
+    // DAxisAngle(A-B)
+    auto &dAxisAngleNormalised = processingData.realise<Data2D>("DAxisAngle", name(), GenericItem::InRestartFileFlag);
+    dAxisAngleNormalised = dAxisAngle.accumulatedData();
+    DataNormaliser2D dAxisAngleNormaliser(dAxisAngleNormalised);
+    // Normalise by value / sin(y) / sin(yDelta)
+    dAxisAngleNormaliser.normalise([&](const auto &x, const auto &xDelta, const auto &y, const auto &yDelta, const auto &value)
+                                   { return (symmetric_ ? value : value * 2.0) / sin(y / DEGRAD) / sin(yDelta / DEGRAD); });
+    // Normalise by A site population
+    dAxisAngleNormaliser.normaliseDivide(double(a.sites().size()));
+    // Normalise by B site population density
+    dAxisAngleNormaliser.normaliseDivide(double(b.sites().size()) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    dAxisAngleNormaliser.normaliseBySphericalShell();
+
+    // Save RDF(A-B) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(rABNormalised, exportFileAndFormatRDF_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save AxisAngle(A-B) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(aABNormalised, exportFileAndFormatAxisAngle_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save DAxisAngle(A-B) data?
+    if (!DataExporter<Data2D, Data2DExportFileFormat>::exportData(dAxisAngleNormalised, exportFileAndFormatDAxisAngle_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
     return ExecutionResult::Success;
 }
diff --git a/src/modules/dAngle/dAngle.cpp b/src/modules/dAngle/dAngle.cpp
index 73824b6399..30b7ece9ad 100644
--- a/src/modules/dAngle/dAngle.cpp
+++ b/src/modules/dAngle/dAngle.cpp
@@ -7,87 +7,9 @@
 #include "keywords/fileAndFormat.h"
 #include "keywords/speciesSiteVector.h"
 #include "keywords/vec3Double.h"
-#include "procedure/nodes/calculateAngle.h"
-#include "procedure/nodes/calculateDistance.h"
-#include "procedure/nodes/collect1D.h"
-#include "procedure/nodes/collect2D.h"
-#include "procedure/nodes/operateExpression.h"
-#include "procedure/nodes/operateNormalise.h"
-#include "procedure/nodes/operateNumberDensityNormalise.h"
-#include "procedure/nodes/operateSitePopulationNormalise.h"
-#include "procedure/nodes/operateSphericalShellNormalise.h"
-#include "procedure/nodes/process1D.h"
-#include "procedure/nodes/process2D.h"
-#include "procedure/nodes/select.h"
 
-DAngleModule::DAngleModule() : Module(ModuleTypes::DAngle), analyser_(ProcedureNode::AnalysisContext)
+DAngleModule::DAngleModule() : Module(ModuleTypes::DAngle)
 {
-    // Select: Site 'A'
-    selectA_ = analyser_.createRootNode<SelectProcedureNode>("A");
-    auto &forEachA = selectA_->branch()->get();
-
-    // -- Select: Site 'B'
-    selectB_ = forEachA.create<SelectProcedureNode>("B");
-    selectB_->keywords().set("SameMoleculeAsSite", selectA_);
-    auto &forEachB = selectB_->branch()->get();
-
-    // -- -- Select: Site 'C'
-    selectC_ = forEachB.create<SelectProcedureNode>("C");
-    selectC_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{selectA_});
-    auto &forEachC = selectC_->branch()->get();
-
-    // -- -- -- Calculate: 'rBC'
-    auto calcDistance = forEachC.create<CalculateDistanceProcedureNode>({}, selectB_, selectC_);
-
-    // -- -- -- Calculate: 'aABC'
-    calculateAngle_ = forEachC.create<CalculateAngleProcedureNode>({}, selectA_, selectB_, selectC_);
-    calculateAngle_->keywords().set("Symmetric", symmetric_);
-
-    // -- -- -- Collect2D:  'Distance-Angle(B...C vs A-B...C)'
-    collectDAngle_ = forEachC.create<Collect2DProcedureNode>({}, calcDistance, calculateAngle_, ProcedureNode::AnalysisContext,
-                                                             0.0, 10.0, 0.05, 0.0, 180.0, 1.0);
-    auto &subCollection = collectDAngle_->branch()->get();
-
-    // -- -- -- -- Collect1D:  'RDF(BC)'
-    collectDistance_ =
-        subCollection.create<Collect1DProcedureNode>({}, calcDistance, ProcedureNode::AnalysisContext, 0.0, 10.0, 0.05);
-
-    // -- -- -- -- Collect1D:  'ANGLE(ABC)'
-    collectAngle_ =
-        subCollection.create<Collect1DProcedureNode>({}, calculateAngle_, ProcedureNode::AnalysisContext, 0.0, 180.0, 1.0);
-
-    // Process1D: 'RDF(BC)'
-    processDistance_ = analyser_.createRootNode<Process1DProcedureNode>("RDF(BC)", collectDistance_);
-    processDistance_->keywords().set("LabelValue", std::string("g(r)"));
-    processDistance_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-
-    auto &rdfNormalisation = processDistance_->branch()->get();
-    rdfNormalisation.create<OperateSitePopulationNormaliseProcedureNode>(
-        {}, ConstNodeVector<SelectProcedureNode>{selectA_, selectB_});
-    rdfNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>{selectC_});
-    rdfNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
-    // Process1D: 'ANGLE(ABC)'
-    processAngle_ = analyser_.createRootNode<Process1DProcedureNode>("Angle(ABC)", collectAngle_);
-    processAngle_->keywords().set("LabelValue", std::string("Normalised Frequency"));
-    processAngle_->keywords().set("LabelX", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    auto &angleNormalisation = processAngle_->branch()->get();
-    angleNormalisation.create<OperateExpressionProcedureNode>({}, "value/sin(toRad(x))");
-    angleNormalisation.create<OperateNormaliseProcedureNode>({}, 1.0);
-
-    // Process2D: 'DAngle'
-    processDAngle_ = analyser_.createRootNode<Process2DProcedureNode>("DAngle(A-BC)", collectDAngle_);
-    processDAngle_->keywords().set("LabelValue", std::string("g(r)"));
-    processDAngle_->keywords().set("LabelX", std::string("r, \\symbol{Angstrom}"));
-    processDAngle_->keywords().set("LabelY", std::string("\\symbol{theta}, \\symbol{degrees}"));
-    auto &dAngleNormalisation = processDAngle_->branch()->get();
-    dAngleNormalisationExpression_ = dAngleNormalisation.create<OperateExpressionProcedureNode>(
-        {}, fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    dAngleNormalisation.create<OperateSitePopulationNormaliseProcedureNode>({},
-                                                                            ConstNodeVector<SelectProcedureNode>({selectA_}));
-    dAngleNormalisation.create<OperateNumberDensityNormaliseProcedureNode>({}, ConstNodeVector<SelectProcedureNode>{selectB_});
-    dAngleNormalisation.create<OperateSphericalShellNormaliseProcedureNode>({});
-
     /*
      * Keywords
      */
@@ -95,12 +17,9 @@ DAngleModule::DAngleModule() : Module(ModuleTypes::DAngle), analyser_(ProcedureN
     keywords_.addTarget<ConfigurationKeyword>("Configuration", "Set target configuration for the module", targetConfiguration_);
 
     keywords_.setOrganisation("Options", "Sites", "Specify sites defining the angle interaction A-B...C");
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteA", "Add site(s) which represent 'A' in the interaction A-B...C",
-                                            selectA_->speciesSites(), selectA_->axesRequired());
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteB", "Add site(s) which represent 'B' in the interaction A-B...C",
-                                            selectB_->speciesSites(), selectB_->axesRequired());
-    keywords_.add<SpeciesSiteVectorKeyword>("SiteC", "Add site(s) which represent 'C' in the interaction A-B...C",
-                                            selectC_->speciesSites(), selectC_->axesRequired());
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteA", "Add site(s) which represent 'A' in the interaction A-B...C", a_);
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteB", "Add site(s) which represent 'B' in the interaction A-B...C", b_);
+    keywords_.add<SpeciesSiteVectorKeyword>("SiteC", "Add site(s) which represent 'C' in the interaction A-B...C", c_);
 
     keywords_.setOrganisation("Options", "Ranges", "Ranges over which to bin quantities from the calculation.");
     keywords_.add<Vec3DoubleKeyword>("DistanceRange", "Range (min, max, binwidth) of distance binning", distanceRange_,
@@ -115,11 +34,11 @@ DAngleModule::DAngleModule() : Module(ModuleTypes::DAngle), analyser_(ProcedureN
 
     keywords_.setOrganisation("Export");
     keywords_.add<FileAndFormatKeyword>("ExportRDF", "File format and file name under which to save calculated B-C RDF",
-                                        processDistance_->exportFileAndFormat(), "EndExportRDF");
+                                        exportFileAndFormatRDF_, "EndExportRDF");
     keywords_.add<FileAndFormatKeyword>("ExportAngle",
                                         "File format and file name under which to save calculated A-B...C angle histogram",
-                                        processAngle_->exportFileAndFormat(), "EndExportAngle");
+                                        exportFileAndFormatAngle_, "EndExportAngle");
     keywords_.add<FileAndFormatKeyword>("ExportDAngle",
                                         "File format and file name under which to save calculated A-B...C angle map",
-                                        processDAngle_->exportFileAndFormat(), "EndExportDAngle");
+                                        exportFileAndFormatDAngle_, "EndExportDAngle");
 }
diff --git a/src/modules/dAngle/dAngle.h b/src/modules/dAngle/dAngle.h
index ee6bd6c929..f44f0c3977 100644
--- a/src/modules/dAngle/dAngle.h
+++ b/src/modules/dAngle/dAngle.h
@@ -3,17 +3,11 @@
 
 #pragma once
 
+#include "io/export/data1D.h"
+#include "io/export/data2D.h"
 #include "module/module.h"
-#include "procedure/procedure.h"
 
 // Forward Declarations
-class CalculateAngleProcedureNode;
-class Collect1DProcedureNode;
-class Collect2DProcedureNode;
-class OperateExpressionProcedureNode;
-class Process1DProcedureNode;
-class Process2DProcedureNode;
-class SelectProcedureNode;
 class SpeciesSite;
 
 // Calculate Distance-Angle Module
@@ -37,30 +31,14 @@ class DAngleModule : public Module
     Vec3<double> angleRange_{0.0, 180.0, 1.0};
     // Whether the angular range should be considered symmetric about 90
     bool symmetric_{false};
-    // Analysis procedure to be run
-    Procedure analyser_;
-    // SelectNode for site A
-    std::shared_ptr<SelectProcedureNode> selectA_;
-    // SelectNode for site B
-    std::shared_ptr<SelectProcedureNode> selectB_;
-    // SelectNode for site C
-    std::shared_ptr<SelectProcedureNode> selectC_;
-    // CalculateAngle node
-    std::shared_ptr<CalculateAngleProcedureNode> calculateAngle_;
-    // Collect1DNode for B-C RDF
-    std::shared_ptr<Collect1DProcedureNode> collectDistance_;
-    // Collect1DNode for A-B-C angle histogram
-    std::shared_ptr<Collect1DProcedureNode> collectAngle_;
-    // Collect2DNode for distance-angle data
-    std::shared_ptr<Collect2DProcedureNode> collectDAngle_;
-    // Process1DNode for B-C RDF
-    std::shared_ptr<Process1DProcedureNode> processDistance_;
-    // Process1DNode for A-B-C angle histogram
-    std::shared_ptr<Process1DProcedureNode> processAngle_;
-    // Process2DNode for distance-angle data
-    std::shared_ptr<Process2DProcedureNode> processDAngle_;
-    // Normalisation expression for distance-angle map
-    std::shared_ptr<OperateExpressionProcedureNode> dAngleNormalisationExpression_;
+    // Target SpeciesSite definitions
+    std::vector<const SpeciesSite *> a_, b_, c_;
+    // Export file and format for RDF
+    Data1DExportFileFormat exportFileAndFormatRDF_;
+    // Export file and format for Angle
+    Data1DExportFileFormat exportFileAndFormatAngle_;
+    // Export file and format for DAngle
+    Data2DExportFileFormat exportFileAndFormatDAngle_;
 
     /*
      * Processing
diff --git a/src/modules/dAngle/gui/dAngleWidgetFuncs.cpp b/src/modules/dAngle/gui/dAngleWidgetFuncs.cpp
index 96205a37d9..fe63a19e09 100644
--- a/src/modules/dAngle/gui/dAngleWidgetFuncs.cpp
+++ b/src/modules/dAngle/gui/dAngleWidgetFuncs.cpp
@@ -65,19 +65,18 @@ void DAngleModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &
 
     // Calculated B...C RDF
     if (rdfGraph_->renderables().empty())
-        rdfGraph_->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//RDF(BC)", module_->name()), "B...C g(r)")
+        rdfGraph_->createRenderable<RenderableData1D>(fmt::format("{}//RDF(BC)", module_->name()), "B...C g(r)")
             ->setColour(StockColours::BlueStockColour);
 
     // Calculated angle histogram
     if (angleGraph_->renderables().empty())
-        angleGraph_
-            ->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//Angle(ABC)", module_->name()), "A-B...C Angle")
+        angleGraph_->createRenderable<RenderableData1D>(fmt::format("{}//Angle(ABC)", module_->name()), "A-B...C Angle")
             ->setColour(StockColours::RedStockColour);
 
     // Calculated distance-angle map
     if (dAngleGraph_->renderables().empty())
     {
-        auto x = dAngleGraph_->createRenderable<RenderableData2D>(fmt::format("{}//Process2D//DAngle(A-BC)", module_->name()),
+        auto x = dAngleGraph_->createRenderable<RenderableData2D>(fmt::format("{}//DAngle(A-BC)", module_->name()),
                                                                   "B...C vs A-B...C");
         x->colour().setStyle(ColourDefinition::HSVGradientStyle);
     }
diff --git a/src/modules/dAngle/process.cpp b/src/modules/dAngle/process.cpp
index 3c9a551a00..75c5ef8de5 100644
--- a/src/modules/dAngle/process.cpp
+++ b/src/modules/dAngle/process.cpp
@@ -1,15 +1,16 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
+#include "analyser/dataNormaliser1D.h"
+#include "analyser/dataNormaliser2D.h"
+#include "analyser/siteSelector.h"
 #include "base/sysFunc.h"
 #include "main/dissolve.h"
+#include "math/histogram1D.h"
+#include "math/histogram2D.h"
 #include "module/context.h"
 #include "modules/dAngle/dAngle.h"
-#include "procedure/nodes/calculateAngle.h"
-#include "procedure/nodes/collect1D.h"
-#include "procedure/nodes/collect2D.h"
-#include "procedure/nodes/operateExpression.h"
-#include "procedure/nodes/select.h"
 
 // Run main processing
 Module::ExecutionResult DAngleModule::process(ModuleContext &moduleContext)
@@ -21,25 +22,131 @@ Module::ExecutionResult DAngleModule::process(ModuleContext &moduleContext)
         return ExecutionResult::Failed;
     }
 
-    // Ensure any parameters in our nodes are set correctly
-    calculateAngle_->keywords().set("Symmetric", symmetric_);
-    dAngleNormalisationExpression_->setExpression(
-        fmt::format("{} * value/sin(toRad(y))/sin(toRad(yDelta))", symmetric_ ? 1.0 : 2.0));
-    collectDistance_->keywords().set("RangeX", distanceRange_);
-    collectAngle_->keywords().set("RangeX", angleRange_);
-    collectDAngle_->keywords().set("RangeX", distanceRange_);
-    collectDAngle_->keywords().set("RangeY", angleRange_);
-    if (excludeSameMolecule_)
-        selectC_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{selectA_});
-    else
-        selectC_->keywords().set("ExcludeSameMolecule", ConstNodeVector<SelectProcedureNode>{});
-
-    // Execute the analysis
-    if (!analyser_.execute({moduleContext.dissolve(), targetConfiguration_, name()}))
+    auto &processingData = moduleContext.dissolve().processingModuleData();
+
+    // Select site A
+    SiteSelector a(targetConfiguration_, a_);
+
+    // Select site B
+    SiteSelector b(targetConfiguration_, b_);
+
+    // Select site C
+    SiteSelector c(targetConfiguration_, c_);
+
+    // RDF(B-C)
+    auto [rBC, rABStatus] = processingData.realiseIf<Histogram1D>("rBC", name(), GenericItem::InRestartFileFlag);
+    if (rABStatus == GenericItem::ItemStatus::Created)
+        rBC.initialise(distanceRange_.x, distanceRange_.y, distanceRange_.z);
+
+    // Angle(A-B-C)
+    auto [aABC, aABCStatus] = processingData.realiseIf<Histogram1D>("aABC", name(), GenericItem::InRestartFileFlag);
+    if (aABCStatus == GenericItem::ItemStatus::Created)
+        aABC.initialise(angleRange_.x, angleRange_.y, angleRange_.z);
+
+    // DAngle(A-BC)
+    auto [dAngle, dAngleStatus] = processingData.realiseIf<Histogram2D>("dAngle", name(), GenericItem::InRestartFileFlag);
+    if (dAngleStatus == GenericItem::ItemStatus::Created)
+        dAngle.initialise(distanceRange_.x, distanceRange_.y, distanceRange_.z, angleRange_.x, angleRange_.y, angleRange_.z);
+
+    dAngle.zeroBins();
+    rBC.zeroBins();
+    aABC.zeroBins();
+
+    // Site statistics
+    auto nASelections = 1;
+    auto nAAvailable = a.sites().size(), nACumulative = a.sites().size();
+    auto nBSelections = nAAvailable;
+    auto nBAvailable = 0, nBCumulative = 0;
+    auto nCSelections = 0, nCAvailable = 0, nCCumulative = 0;
+
+    for (const auto &[siteA, indexA] : a.sites())
     {
-        Messenger::error("CalculateDAngle experienced problems with its analysis.\n");
-        return ExecutionResult::Failed;
+        for (const auto &[siteB, indexB] : b.sites())
+        {
+
+            if (siteB->molecule() != siteA->molecule())
+                continue;
+
+            ++nBCumulative;
+            ++nCSelections;
+            ++nBAvailable;
+
+            for (const auto &[siteC, indexC] : c.sites())
+            {
+
+                if (excludeSameMolecule_ && (siteC->molecule() == siteB->molecule()))
+                    continue;
+
+                ++nCCumulative;
+                ++nCAvailable;
+
+                auto distanceBC = targetConfiguration_->box()->minimumDistance(siteB->origin(), siteC->origin());
+                auto angle = targetConfiguration_->box()->angleInDegrees(siteA->origin(), siteB->origin(), siteC->origin());
+                if (symmetric_ && angle > 90.0)
+                    angle = 180.0 - angle;
+
+                if (dAngle.bin(distanceBC, angle))
+                {
+                    rBC.bin(distanceBC);
+                    aABC.bin(angle);
+                }
+            }
+        }
     }
 
+    // Accumulate histograms
+    dAngle.accumulate();
+    rBC.accumulate();
+    aABC.accumulate();
+
+    // RDF(B-C)
+    auto &rBCNormalised = processingData.realise<Data1D>("RDF(BC)", name(), GenericItem::InRestartFileFlag);
+    rBCNormalised = rBC.accumulatedData();
+    DataNormaliser1D rBCNormaliser(rBCNormalised);
+    // Normalise by A site population
+    rBCNormaliser.normaliseDivide(double(nACumulative) / nASelections);
+    // Normalise by B site population
+    rBCNormaliser.normaliseDivide(double(nBCumulative) / nBSelections);
+    // Normalise by C site population density
+    rBCNormaliser.normaliseDivide((double(nCAvailable) / nCSelections) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    rBCNormaliser.normaliseBySphericalShell();
+
+    auto &aABCNormalised = processingData.realise<Data1D>("Angle(ABC)", name(), GenericItem::InRestartFileFlag);
+    aABCNormalised = aABC.accumulatedData();
+    DataNormaliser1D aABCNormaliser(aABCNormalised);
+    // Normalise by value / sin(x)
+    aABCNormaliser.normalise([](const auto &x, const auto &xDelta, const auto &value) { return value / sin(x / DEGRAD); });
+    // Normalise to 1.0
+    aABCNormaliser.normaliseTo();
+
+    auto &dAngleNormalised = processingData.realise<Data2D>("DAngle(A-BC)", name(), GenericItem::InRestartFileFlag);
+    dAngleNormalised = dAngle.accumulatedData();
+    DataNormaliser2D dAngleNormaliser(dAngleNormalised);
+    // Normalise by value / sin(y) / sin(yDelta)
+    dAngleNormaliser.normalise([&](const auto &x, const auto &xDelta, const auto &y, const auto &yDelta, const auto &value)
+                               { return (symmetric_ ? value : value * 2.0) / sin(y / DEGRAD) / sin(yDelta / DEGRAD); });
+    // Normalise by A site population
+    dAngleNormaliser.normaliseDivide(double(nACumulative) / nASelections);
+    // Normalise by B site population density
+    dAngleNormaliser.normaliseDivide((double(nBAvailable) / nBSelections) / targetConfiguration_->box()->volume());
+    // Normalise by spherical shell
+    dAngleNormaliser.normaliseBySphericalShell();
+
+    // Save RDF(A-B) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(rBCNormalised, exportFileAndFormatRDF_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save Angle(A-B-C) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(aABCNormalised, exportFileAndFormatAngle_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
+    // Save DAngle(A-(B-C)) data?
+    if (!DataExporter<Data2D, Data2DExportFileFormat>::exportData(dAngleNormalised, exportFileAndFormatDAngle_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
     return ExecutionResult::Success;
 }
diff --git a/src/modules/histogramCN/process.cpp b/src/modules/histogramCN/process.cpp
index d76a53e57a..46fe406ab2 100644
--- a/src/modules/histogramCN/process.cpp
+++ b/src/modules/histogramCN/process.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
 #include "analyser/dataNormaliser1D.h"
 #include "analyser/siteSelector.h"
 #include "base/sysFunc.h"
@@ -62,22 +63,9 @@ Module::ExecutionResult HistogramCNModule::process(ModuleContext &moduleContext)
     // Normalise by value
     normaliserCN.normaliseTo();
 
-    // Save data?
-    if (exportFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (exportFileAndFormat_.exportData(dataCN))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-                return ExecutionResult::Failed;
-            }
-        }
-        else if (!moduleContext.processPool().decision())
-            return ExecutionResult::Failed;
-    }
+    // Save CN data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(dataCN, exportFileAndFormat_, moduleContext.processPool()))
+        return ExecutionResult::Failed;
 
     return ExecutionResult::Success;
 }
diff --git a/src/modules/intraAngle/process.cpp b/src/modules/intraAngle/process.cpp
index 736b9ad400..9dcada8b2e 100644
--- a/src/modules/intraAngle/process.cpp
+++ b/src/modules/intraAngle/process.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
 #include "analyser/dataNormaliser1D.h"
 #include "analyser/siteSelector.h"
 #include "expression/variable.h"
@@ -83,26 +84,14 @@ Module::ExecutionResult IntraAngleModule::process(ModuleContext &moduleContext)
     // Normalise
     DataNormaliser1D normaliser(dataNormalisedHisto);
     // Normalise by sin(x)
-    normaliser.normalise([](const auto &x, const auto &value) { return value / sin(x / DEGRAD); });
+    normaliser.normalise([](const auto &x, const auto &xDelta, const auto &value) { return value / sin(x / DEGRAD); });
     // Normalise by value
     normaliser.normaliseTo();
 
-    // Save data?
-    if (exportFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (exportFileAndFormat_.exportData(dataNormalisedHisto))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-                return ExecutionResult::Failed;
-            }
-        }
-        else if (!moduleContext.processPool().decision())
-            return ExecutionResult::Failed;
-    }
+    // Save Angle(A-B-C) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(dataNormalisedHisto, exportFileAndFormat_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
 
     return ExecutionResult::Success;
 }
diff --git a/src/modules/intraDistance/gui/intraDistanceWidgetFuncs.cpp b/src/modules/intraDistance/gui/intraDistanceWidgetFuncs.cpp
index f2c51225c3..a057a56676 100644
--- a/src/modules/intraDistance/gui/intraDistanceWidgetFuncs.cpp
+++ b/src/modules/intraDistance/gui/intraDistanceWidgetFuncs.cpp
@@ -38,7 +38,7 @@ void IntraDistanceModuleWidget::updateControls(const Flags<ModuleWidget::UpdateF
         auto *cfg = module_->keywords().getConfiguration("Configuration");
         if (cfg)
             rdfGraph_
-                ->createRenderable<RenderableData1D>(fmt::format("{}//Process1D//NormalisedHistogram", module_->name()),
+                ->createRenderable<RenderableData1D>(fmt::format("{}//NormalisedHistogram", module_->name()),
                                                      fmt::format("RDF//{}", cfg->niceName()), cfg->niceName())
                 ->setColour(StockColours::BlueStockColour);
     }
diff --git a/src/modules/intraDistance/process.cpp b/src/modules/intraDistance/process.cpp
index 695ca39a3d..12562327d8 100644
--- a/src/modules/intraDistance/process.cpp
+++ b/src/modules/intraDistance/process.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
 #include "analyser/dataNormaliser1D.h"
 #include "analyser/siteSelector.h"
 #include "io/export/data1D.h"
@@ -57,22 +58,10 @@ Module::ExecutionResult IntraDistanceModule::process(ModuleContext &moduleContex
     // Normalise by value
     histogramNormaliser.normaliseTo();
 
-    // Save data?
-    if (exportFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (exportFileAndFormat_.exportData(dataNormalisedHisto))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-                return ExecutionResult::Failed;
-            }
-        }
-        else if (!moduleContext.processPool().decision())
-            return ExecutionResult::Failed;
-    }
+    // Save Distance(A-B) data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(dataNormalisedHisto, exportFileAndFormat_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
 
     return ExecutionResult::Success;
 }
diff --git a/src/modules/orientedSDF/process.cpp b/src/modules/orientedSDF/process.cpp
index e6256237f5..96749dca57 100644
--- a/src/modules/orientedSDF/process.cpp
+++ b/src/modules/orientedSDF/process.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
 #include "analyser/dataNormaliser3D.h"
 #include "analyser/siteSelector.h"
 #include "main/dissolve.h"
@@ -69,22 +70,10 @@ Module::ExecutionResult OrientedSDFModule::process(ModuleContext &moduleContext)
     // Normalise by grid
     normaliserOrientedSDF.normaliseByGrid();
 
-    // Save data?
-    if (sdfFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (sdfFileAndFormat_.exportData(dataOrientedSDF))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-                return ExecutionResult::Failed;
-            }
-        }
-        else if (!moduleContext.processPool().decision())
-            return ExecutionResult::Failed;
-    }
+    // Save SDF data?
+    if (!DataExporter<Data3D, Data3DExportFileFormat>::exportData(dataOrientedSDF, sdfFileAndFormat_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
 
     return ExecutionResult::Success;
 }
diff --git a/src/modules/qSpecies/process.cpp b/src/modules/qSpecies/process.cpp
index 8914dfe16e..f3304844c8 100644
--- a/src/modules/qSpecies/process.cpp
+++ b/src/modules/qSpecies/process.cpp
@@ -1,6 +1,8 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
+#include "analyser/dataNormaliser1D.h"
 #include "analyser/siteFilter.h"
 #include "analyser/siteSelector.h"
 #include "main/dissolve.h"
@@ -80,8 +82,8 @@ Module::ExecutionResult QSpeciesModule::process(ModuleContext &moduleContext)
 
     // Averaged values for Q-Species
     Data1D accumulatedQData = qSpeciesHistogram.accumulatedData();
-    auto sum = Integrator::absSum(qSpeciesHistogram.data());
-    accumulatedQData /= sum;
+    DataNormaliser1D normaliserQ(accumulatedQData);
+    normaliserQ.normaliseTo();
 
     // Averaged values for oxygen sites
     auto freeOxygens = oxygenSitesHistogram.accumulatedData().value(0);
@@ -90,17 +92,9 @@ Module::ExecutionResult QSpeciesModule::process(ModuleContext &moduleContext)
     processingData.realise<Data1D>("QSpecies", name(), GenericItem::InRestartFileFlag) = accumulatedQData;
 
     // Save data?
-    if (exportFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (exportFileAndFormat_.exportData(qSpeciesHistogram.accumulatedData()))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-            }
-        }
-    }
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(accumulatedQData, exportFileAndFormat_,
+                                                                  moduleContext.processPool()))
+        return ExecutionResult::Failed;
+
     return ExecutionResult::Success;
 }
diff --git a/src/modules/sdf/process.cpp b/src/modules/sdf/process.cpp
index c7c3cd0ded..8640c59f0b 100644
--- a/src/modules/sdf/process.cpp
+++ b/src/modules/sdf/process.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
 #include "analyser/dataNormaliser3D.h"
 #include "analyser/siteSelector.h"
 #include "base/sysFunc.h"
@@ -61,22 +62,9 @@ Module::ExecutionResult SDFModule::process(ModuleContext &moduleContext)
     // Normalise by grid
     normaliserSDF.normaliseByGrid();
 
-    // Save data?
-    if (sdfFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (sdfFileAndFormat_.exportData(dataSDF))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-                return ExecutionResult::Failed;
-            }
-        }
-        else if (!moduleContext.processPool().decision())
-            return ExecutionResult::Failed;
-    }
+    // Save SDF data?
+    if (!DataExporter<Data3D, Data3DExportFileFormat>::exportData(dataSDF, sdfFileAndFormat_, moduleContext.processPool()))
+        return ExecutionResult::Failed;
 
     return ExecutionResult::Success;
 }
diff --git a/src/modules/siteRDF/process.cpp b/src/modules/siteRDF/process.cpp
index e2207dbf2e..9c55ca6723 100644
--- a/src/modules/siteRDF/process.cpp
+++ b/src/modules/siteRDF/process.cpp
@@ -1,6 +1,7 @@
 // SPDX-License-Identifier: GPL-3.0-or-later
 // Copyright (c) 2024 Team Dissolve and contributors
 
+#include "analyser/dataExporter.h"
 #include "analyser/dataNormaliser1D.h"
 #include "base/sysFunc.h"
 #include "io/export/data1D.h"
@@ -86,7 +87,8 @@ Module::ExecutionResult SiteRDFModule::process(ModuleContext &moduleContext)
                 if (exportInstantaneous_)
                 {
                     Data1DExportFileFormat exportFormat(fmt::format("{}_Sum{}.txt", name(), rangeNames[i]));
-                    if (!exportFormat.exportData(sumNInst))
+                    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(sumNInst, exportFormat,
+                                                                                  moduleContext.processPool()))
                     {
                         Messenger::error("Failed to write instantaneous coordination number data for range {}.\n",
                                          rangeNames[i]);
@@ -96,22 +98,9 @@ Module::ExecutionResult SiteRDFModule::process(ModuleContext &moduleContext)
             }
         }
 
-    // Save data?
-    if (exportFileAndFormat_.hasFilename())
-    {
-        if (moduleContext.processPool().isMaster())
-        {
-            if (exportFileAndFormat_.exportData(dataCN))
-                moduleContext.processPool().decideTrue();
-            else
-            {
-                moduleContext.processPool().decideFalse();
-                return ExecutionResult::Failed;
-            }
-        }
-        else if (!moduleContext.processPool().decision())
-            return ExecutionResult::Failed;
-    }
+    // Save RDF data?
+    if (!DataExporter<Data1D, Data1DExportFileFormat>::exportData(dataRDF, exportFileAndFormat_, moduleContext.processPool()))
+        return ExecutionResult::Failed;
 
     return ExecutionResult::Success;
 }
diff --git a/tests/data/dissolve/input/angle.txt b/tests/data/dissolve/input/angle.txt
new file mode 100644
index 0000000000..c3d5ae1008
--- /dev/null
+++ b/tests/data/dissolve/input/angle.txt
@@ -0,0 +1,117 @@
+# Bulk Water Properties
+# Trajectory calculated using DL_POLY Classic v1.9
+
+# Potential uses SPC/Fw parameters:
+# 
+# Yujie Wu, Harald L. Tepper and Gregory A. Voth
+# "Flexible simple point-charge water model with improved liquid-state properties", Journal of Chemical Physics 124 024503 (2006)
+# http://dx.doi.org/10.1063/1.2136877
+# 
+#	  sigma(O) =    3.165492 Angstroms
+#	epsilon(O) =    0.6503	 kJ/mol
+#	 charge(O) =   -0.82	 e
+#	 charge(H) =    0.41	 e
+#	    k(O-H) = 4431.53	 kJ mol-1 Angstrom-2
+#	    r(O-H) =    1.0	 Angstroms
+#	  k(H-O-H) =  317.5656	 kJ mol-1 radian-2
+#     theta(H-O-H) =  113.24	 degrees
+
+#------------------------#
+#  Define Master Terms   #
+#------------------------#
+
+Master
+  Bond   OH   Harmonic  4431.53  1.0
+  Angle  HOH  Harmonic  317.5656 113.24
+EndMaster
+
+#------------------------#
+#     Define Species     #
+#------------------------#
+
+Species 'Water'
+  # Atoms
+  Atom    1    H     0.757    0.013    0.217   'HW'
+  Atom    2    O     0.015   -0.009   -0.373   'OW'
+  Atom    3    H    -0.771   -0.003    0.157   'HW'
+
+  # Intramolecular Terms
+  Bond  1    2  @OH
+  Bond  3    2  @OH
+  Angle 1    2    3  @HOH
+
+  # Isotopologues
+  Isotopologue  'Deuteriated'  OW=0  HW=2
+
+  # Analysis Sites
+  Site  'origin'
+    Origin  2
+    XAxis  1 3
+    YAxis  3
+  EndSite
+  Site  'O'
+    Origin  2
+  EndSite
+  Site  'H'
+    Dynamic
+    Element  H
+  EndSite
+  Site  'COM'
+    Origin  1  2  3
+    OriginMassWeighted  True
+  EndSite
+EndSpecies
+
+#------------------------#
+#     Pair Potentials    #
+#------------------------#
+
+PairPotentials
+  Range  9.000000
+  Delta  0.050000
+  Parameters  'OW'  O  -0.82   LJGeometric   0.65	3.165492
+  Parameters  'HW'  H  0.41    LJGeometric   0.0      0.0
+EndPairPotentials
+
+#------------------------#
+#  Define Configuration  #
+#------------------------#
+
+Configuration  'Bulk'
+  Generator
+    Add
+      Density  9.99999642E-02 atoms/A3
+      Population  267
+      Species  'Water'
+    EndAdd
+  EndGenerator
+EndConfiguration
+
+#------------------------#
+#   Define Processing    #
+#------------------------#
+
+Layer  'Processing'
+
+# Trajectory Processing
+Module  ImportTrajectory
+  Configuration  'Bulk'
+
+  # Trajectory file contains 95 frames
+  Format  xyz  'dlpoly/water267-analysis/water-267-298K.xyz'
+  EndFormat
+EndModule
+
+Module Angle 'Angle(X-H...O)'
+  Configuration  'Bulk'
+  SiteA  Water  'O'
+  SiteB  Water  'H'
+  SiteC  Water 'O'
+  RangeAB  0.9  1.1  0.01
+  RangeBC  0.0  5.0  0.01
+  AngleRange  0.0  180.0  1.0
+  ExcludeSameMoleculeAB  false
+  ExcludeSameMoleculeBC  true
+  ExcludeSameSiteAC  false
+EndModule
+EndLayer
\ No newline at end of file
diff --git a/tests/data/dissolve/input/axisAngle-benzene.txt b/tests/data/dissolve/input/axisAngle-benzene.txt
new file mode 100644
index 0000000000..496083ae93
--- /dev/null
+++ b/tests/data/dissolve/input/axisAngle-benzene.txt
@@ -0,0 +1,177 @@
+# Input file written by Dissolve v1.5.0 at 13:46:14 on 03-03-2024.
+
+#==============================================================================#
+#                                 Master Terms                                 #
+#==============================================================================#
+
+Master
+  Bond  'CA-CA'  Harmonic  k=3924.59 eq=1.4
+  Bond  'CA-HA'  Harmonic  k=3071.06 eq=1.08
+  Angle  'CA-CA-CA'  Harmonic  k=527.184 eq=120
+  Angle  'CA-CA-HA'  Harmonic  k=292.88 eq=120
+  Torsion  'CA-CA-CA-CA'  Cos3  k1=0 k2=30.334 k3=0
+  Torsion  'CA-CA-CA-HA'  Cos3  k1=0 k2=30.334 k3=0
+  Torsion  'HA-CA-CA-HA'  Cos3  k1=0 k2=30.334 k3=0
+EndMaster
+
+#==============================================================================#
+#                                   Species                                    #
+#==============================================================================#
+
+Species 'Benzene'
+  # Atoms
+  NAtoms  12
+  Atom    1  C    -1.399000e+00  1.600000e-01  0.000000e+00  'CA'  -1.150000e-01
+  Atom    2  C    -5.610000e-01  1.293000e+00  0.000000e+00  'CA'  -1.150000e-01
+  Atom    3  C    8.390000e-01  1.132000e+00  0.000000e+00  'CA'  -1.150000e-01
+  Atom    4  C    1.399000e+00  -1.600000e-01  0.000000e+00  'CA'  -1.150000e-01
+  Atom    5  C    5.600000e-01  -1.293000e+00  0.000000e+00  'CA'  -1.150000e-01
+  Atom    6  C    -8.390000e-01  -1.132000e+00  0.000000e+00  'CA'  -1.150000e-01
+  Atom    7  H    1.483000e+00  2.001000e+00  0.000000e+00  'HA'  1.150000e-01
+  Atom    8  H    2.472000e+00  -2.840000e-01  0.000000e+00  'HA'  1.150000e-01
+  Atom    9  H    9.910000e-01  -2.284000e+00  0.000000e+00  'HA'  1.150000e-01
+  Atom   10  H    -1.483000e+00  -2.000000e+00  0.000000e+00  'HA'  1.150000e-01
+  Atom   11  H    -2.472000e+00  2.820000e-01  0.000000e+00  'HA'  1.150000e-01
+  Atom   12  H    -9.900000e-01  2.284000e+00  0.000000e+00  'HA'  1.150000e-01
+
+  # Bonds
+  NBonds  12
+  Bond    1    2  @CA-CA
+  Bond    2    3  @CA-CA
+  Bond    3    4  @CA-CA
+  Bond    4    5  @CA-CA
+  Bond    5    6  @CA-CA
+  Bond    6    1  @CA-CA
+  Bond    7    3  @CA-HA
+  Bond    4    8  @CA-HA
+  Bond    5    9  @CA-HA
+  Bond    6   10  @CA-HA
+  Bond    1   11  @CA-HA
+  Bond    2   12  @CA-HA
+
+  # Angles
+  NAngles  18
+  Angle    1    2    3  @CA-CA-CA
+  Angle    2    3    4  @CA-CA-CA
+  Angle    3    4    5  @CA-CA-CA
+  Angle    4    5    6  @CA-CA-CA
+  Angle    6    1    2  @CA-CA-CA
+  Angle    5    6    1  @CA-CA-CA
+  Angle    2    3    7  @CA-CA-HA
+  Angle    7    3    4  @CA-CA-HA
+  Angle    3    4    8  @CA-CA-HA
+  Angle    8    4    5  @CA-CA-HA
+  Angle    4    5    9  @CA-CA-HA
+  Angle    9    5    6  @CA-CA-HA
+  Angle    5    6   10  @CA-CA-HA
+  Angle   10    6    1  @CA-CA-HA
+  Angle   11    1    2  @CA-CA-HA
+  Angle    6    1   11  @CA-CA-HA
+  Angle    1    2   12  @CA-CA-HA
+  Angle   12    2    3  @CA-CA-HA
+
+  # Torsions
+  NTorsions  24
+  Torsion    1    2    3    4  @CA-CA-CA-CA
+  Torsion    2    3    4    5  @CA-CA-CA-CA
+  Torsion    3    4    5    6  @CA-CA-CA-CA
+  Torsion    6    1    2    3  @CA-CA-CA-CA
+  Torsion    4    5    6    1  @CA-CA-CA-CA
+  Torsion    5    6    1    2  @CA-CA-CA-CA
+  Torsion    1    2    3    7  @CA-CA-CA-HA
+  Torsion    7    3    4    5  @CA-CA-CA-HA
+  Torsion    2    3    4    8  @CA-CA-CA-HA
+  Torsion    7    3    4    8  @HA-CA-CA-HA
+  Torsion    8    4    5    6  @CA-CA-CA-HA
+  Torsion    3    4    5    9  @CA-CA-CA-HA
+  Torsion    8    4    5    9  @HA-CA-CA-HA
+  Torsion    9    5    6    1  @CA-CA-CA-HA
+  Torsion    4    5    6   10  @CA-CA-CA-HA
+  Torsion    9    5    6   10  @HA-CA-CA-HA
+  Torsion   10    6    1    2  @CA-CA-CA-HA
+  Torsion   11    1    2    3  @CA-CA-CA-HA
+  Torsion    5    6    1   11  @CA-CA-CA-HA
+  Torsion   10    6    1   11  @HA-CA-CA-HA
+  Torsion    6    1    2   12  @CA-CA-CA-HA
+  Torsion   11    1    2   12  @HA-CA-CA-HA
+  Torsion   12    2    3    4  @CA-CA-CA-HA
+  Torsion   12    2    3    7  @HA-CA-CA-HA
+
+  # Isotopologues
+  Isotopologue  'Deuterated'  HA=2
+
+  # Sites
+  Site  'COG'
+    Origin  1  3  4  5  6  2
+    XAxis  4
+    YAxis  2  3
+  EndSite
+EndSpecies
+
+#==============================================================================#
+#                               Pair Potentials                                #
+#==============================================================================#
+
+PairPotentials
+  # Atom Type Parameters
+  Parameters  CA  C  -1.150000e-01  LJGeometric  epsilon=0.29288 sigma=3.55
+  Parameters  HA  H  1.150000e-01  LJGeometric  epsilon=0.12552 sigma=2.42
+  Range  12
+  Delta  0.005
+  CoulombTruncation  Shifted
+  ShortRangeTruncation  Shifted
+EndPairPotentials
+
+#==============================================================================#
+#                                Configurations                                #
+#==============================================================================#
+
+Configuration  'Bulk'
+
+  # Generator
+  Generator
+    Parameters  'Parameters01'
+      Parameter  rho  0.876
+    EndParameters
+    Box  'Box01'
+      Lengths  30  30  30
+      Angles  90  90  90
+      NonPeriodic  False
+    EndBox
+    Add  'Add01'
+      Species  'Benzene'
+      Population  '3'
+      Density  'rho'  g/cm3
+      Positioning  Random
+      Rotate  True
+      BoxAction  None
+    EndAdd
+    ImportCoordinates  'ImportCoordinates01'
+      File  xyz  'dissolve/input/axisAngle-benzene.xyz'
+      EndFile
+    EndImportCoordinates
+  EndGenerator
+
+  Temperature  300
+
+EndConfiguration
+
+#==============================================================================#
+#                              Processing Layers                               #
+#==============================================================================#
+
+Layer  'Untitled Layer'
+  Frequency  1
+
+  Module  AxisAngle  'AxisAngle'
+    Frequency  1
+    Configuration  'Bulk'
+    SiteA  'Benzene'  'COG'
+    AxisA  Z
+    SiteB  'Benzene'  'COG'
+    AxisB  Z
+    DistanceRange  0.000000e+00  1.000000e+01  1.000000e-01
+    AngleRange  0.000000e+00  9.000000e+01  1.000000e+01
+    ExcludeSameMolecule  True
+  EndModule
+EndLayer
diff --git a/tests/data/dissolve/input/axisAngle-benzene.xyz b/tests/data/dissolve/input/axisAngle-benzene.xyz
new file mode 100644
index 0000000000..037075ded1
--- /dev/null
+++ b/tests/data/dissolve/input/axisAngle-benzene.xyz
@@ -0,0 +1,38 @@
+36
+AxisAngle test
+Benzene 13.610000 15.000000 15.000000
+Benzene 14.305000 15.851197 14.148803
+Benzene 15.695000 15.851197 14.148803
+Benzene 16.390000 15.000000 15.000000
+Benzene 15.695000 14.148803 15.851197
+Benzene 14.305000 14.148803 15.851197
+Benzene 16.195000 16.463570 13.536430
+Benzene 17.390000 15.000000 15.000000
+Benzene 16.195000 13.536430 16.463570
+Benzene 13.805000 13.536430 16.463570
+Benzene 12.610000 15.000000 15.000000
+Benzene 13.805000 16.463570 13.536430
+Benzene 13.610000 15.000000 15.000000
+Benzene 14.305000 16.203775 15.000000
+Benzene 15.695000 16.203775 15.000000
+Benzene 16.390000 15.000000 15.000000
+Benzene 15.695000 13.796225 15.000000
+Benzene 14.305000 13.796225 15.000000
+Benzene 16.195000 17.069801 15.000000
+Benzene 17.390000 15.000000 15.000000
+Benzene 16.195000 12.930199 15.000000
+Benzene 13.805000 12.930199 15.000000
+Benzene 12.610000 15.000000 15.000000
+Benzene 13.805000 17.069801 15.000000
+Benzene 13.610000 15.000000 15.000000
+Benzene 14.305000 15.851197 15.851197
+Benzene 15.695000 15.851197 15.851197
+Benzene 16.390000 15.000000 15.000000
+Benzene 15.695000 14.148803 14.148803
+Benzene 14.305000 14.148803 14.148803
+Benzene 16.195000 16.463570 16.463570
+Benzene 17.390000 15.000000 15.000000
+Benzene 16.195000 13.536430 13.536430
+Benzene 13.805000 13.536430 13.536430
+Benzene 12.610000 15.000000 15.000000
+Benzene 13.805000 16.463570 16.463570
diff --git a/tests/modules/CMakeLists.txt b/tests/modules/CMakeLists.txt
index 14b94fbc2e..b982c506ff 100644
--- a/tests/modules/CMakeLists.txt
+++ b/tests/modules/CMakeLists.txt
@@ -1,6 +1,8 @@
+dissolve_add_test(SRC angle.cpp)
 dissolve_add_test(SRC accumulate.cpp)
 dissolve_add_test(SRC atomShake.cpp)
 dissolve_add_test(SRC avgMol.cpp)
+dissolve_add_test(SRC axisAngle.cpp)
 dissolve_add_test(SRC bragg.cpp)
 dissolve_add_test(SRC broadening.cpp)
 dissolve_add_test(SRC compare.cpp)
diff --git a/tests/modules/angle.cpp b/tests/modules/angle.cpp
new file mode 100644
index 0000000000..f1dbdc6ba3
--- /dev/null
+++ b/tests/modules/angle.cpp
@@ -0,0 +1,30 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "tests/testData.h"
+#include <gtest/gtest.h>
+
+namespace UnitTest
+{
+class AngleModuleTest : public ::testing::Test
+{
+    protected:
+    DissolveSystemTest systemTest;
+};
+
+TEST_F(AngleModuleTest, Water)
+{
+    ASSERT_NO_THROW(systemTest.setUp("dissolve/input/angle.txt"));
+    ASSERT_TRUE(systemTest.iterateRestart(95));
+
+    EXPECT_TRUE(systemTest.checkData1D(
+        "Angle(X-H...O)//RDF(BC)",
+        {"dlpoly/water267-analysis/water-267-298K.aardf_21_23_inter_sum", Data1DImportFileFormat::Data1DImportFormat::XY},
+        3.0e-3));
+    EXPECT_TRUE(systemTest.checkData1D("Angle(X-H...O)//Angle(ABC)",
+                                       {"dlpoly/water267-analysis/water-267-298K.dahist1_02_1_01_02.angle.norm",
+                                        Data1DImportFileFormat::Data1DImportFormat::XY},
+                                       6.0e-5));
+}
+
+} // namespace UnitTest
diff --git a/tests/modules/axisAngle.cpp b/tests/modules/axisAngle.cpp
new file mode 100644
index 0000000000..4a601af994
--- /dev/null
+++ b/tests/modules/axisAngle.cpp
@@ -0,0 +1,28 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "tests/testData.h"
+#include <gtest/gtest.h>
+
+namespace UnitTest
+{
+class AxisAngleModuleTest : public ::testing::Test
+{
+    protected:
+    DissolveSystemTest systemTest;
+
+    void SetUp() override
+    {
+        ASSERT_NO_THROW(systemTest.setUp("dissolve/input/axisAngle-benzene.txt"));
+        ASSERT_TRUE(systemTest.iterateRestart(100));
+    }
+};
+
+TEST_F(AxisAngleModuleTest, Benzene)
+{
+    const auto &data = systemTest.dissolve().processingModuleData().search<const Data1D>("AxisAngle//AxisAngle(AB)")->get();
+    ASSERT_EQ(data.value(4), 1.0);
+    ASSERT_EQ(std::accumulate(data.values().begin(), data.values().end(), 0.0), 1.0);
+}
+
+} // namespace UnitTest
diff --git a/tests/modules/dAngle.cpp b/tests/modules/dAngle.cpp
index 154d8eb6ea..2dbc048d64 100644
--- a/tests/modules/dAngle.cpp
+++ b/tests/modules/dAngle.cpp
@@ -19,14 +19,14 @@ TEST_F(DAngleModuleTest, Water)
     ASSERT_TRUE(systemTest.iterateRestart(95));
 
     EXPECT_TRUE(systemTest.checkData1D(
-        "DAngle(X-H...O)//Process1D//RDF(BC)",
+        "DAngle(X-H...O)//RDF(BC)",
         {"dlpoly/water267-analysis/water-267-298K.aardf_21_23_inter_sum", Data1DImportFileFormat::Data1DImportFormat::XY},
         3.0e-3));
     EXPECT_TRUE(systemTest.checkData1D(
         "DAngle(X-H...O)-Analyser//Process1D//RDF",
         {"dlpoly/water267-analysis/water-267-298K.aardf_21_23_inter_sum", Data1DImportFileFormat::Data1DImportFormat::XY},
         3.0e-3));
-    EXPECT_TRUE(systemTest.checkData1D("DAngle(X-H...O)//Process1D//Angle(ABC)",
+    EXPECT_TRUE(systemTest.checkData1D("DAngle(X-H...O)//Angle(ABC)",
                                        {"dlpoly/water267-analysis/water-267-298K.dahist1_02_1_01_02.angle.norm",
                                         Data1DImportFileFormat::Data1DImportFormat::XY},
                                        6.0e-5));

From fd086efa76520363e2b933b3398643175ee4bef0 Mon Sep 17 00:00:00 2001
From: Dan Bradley <115464393+Danbr4d@users.noreply.github.com>
Date: Tue, 12 Mar 2024 23:28:35 +0000
Subject: [PATCH 10/13] Modifier Oxygen Sites Module setup (#1793)

---
 src/module/module.cpp                         |   1 +
 src/module/types.h                            |   1 +
 src/modules/modifierOSites/CMakeLists.txt     |   1 +
 src/modules/modifierOSites/gui/CMakeLists.txt |   1 +
 .../modifierOSites/gui/modifierOSitesWidget.h |  40 ++++++
 .../gui/modifierOSitesWidget.ui               |  72 +++++++++++
 .../gui/modifierOSitesWidgetFuncs.cpp         |  67 ++++++++++
 src/modules/modifierOSites/modifierOSites.cpp |  52 ++++++++
 src/modules/modifierOSites/modifierOSites.h   |  40 ++++++
 src/modules/modifierOSites/process.cpp        | 107 ++++++++++++++++
 src/modules/registry.cpp                      |   3 +
 src/modules/widgetProducer.cpp                |   3 +
 .../dissolve/input/modifierOSites-test2.dat   |   3 +
 .../dissolve/input/modifierOSites-test2.txt   | 117 ++++++++++++++++++
 .../dissolve/input/modifierOSites-test2.xyz   |  26 ++++
 tests/data/dissolve/input/modifierOSites.dat  |   3 +
 tests/data/dissolve/input/modifierOSites.txt  | 117 ++++++++++++++++++
 tests/data/dissolve/input/modifierOSites.xyz  |  32 +++++
 .../input/modifierTotalOSites-test2.dat       |   4 +
 .../dissolve/input/modifierTotalOSites.dat    |   1 +
 tests/modules/CMakeLists.txt                  |   1 +
 tests/modules/modifierOSites.cpp              |  38 ++++++
 22 files changed, 730 insertions(+)
 create mode 100644 src/modules/modifierOSites/CMakeLists.txt
 create mode 100644 src/modules/modifierOSites/gui/CMakeLists.txt
 create mode 100644 src/modules/modifierOSites/gui/modifierOSitesWidget.h
 create mode 100644 src/modules/modifierOSites/gui/modifierOSitesWidget.ui
 create mode 100644 src/modules/modifierOSites/gui/modifierOSitesWidgetFuncs.cpp
 create mode 100644 src/modules/modifierOSites/modifierOSites.cpp
 create mode 100644 src/modules/modifierOSites/modifierOSites.h
 create mode 100644 src/modules/modifierOSites/process.cpp
 create mode 100644 tests/data/dissolve/input/modifierOSites-test2.dat
 create mode 100755 tests/data/dissolve/input/modifierOSites-test2.txt
 create mode 100644 tests/data/dissolve/input/modifierOSites-test2.xyz
 create mode 100644 tests/data/dissolve/input/modifierOSites.dat
 create mode 100755 tests/data/dissolve/input/modifierOSites.txt
 create mode 100644 tests/data/dissolve/input/modifierOSites.xyz
 create mode 100644 tests/data/dissolve/input/modifierTotalOSites-test2.dat
 create mode 100644 tests/data/dissolve/input/modifierTotalOSites.dat
 create mode 100644 tests/modules/modifierOSites.cpp

diff --git a/src/module/module.cpp b/src/module/module.cpp
index fa13ce2478..69cec5583f 100644
--- a/src/module/module.cpp
+++ b/src/module/module.cpp
@@ -39,6 +39,7 @@ EnumOptions<ModuleTypes::ModuleType> moduleTypes_("ModuleType", {{ModuleTypes::A
                                                                  {ModuleTypes::IntraDistance, "IntraDistance"},
                                                                  {ModuleTypes::IntraShake, "IntraShake"},
                                                                  {ModuleTypes::MD, "MD"},
+                                                                 {ModuleTypes::ModifierOSites, "ModifierOSites"},
                                                                  {ModuleTypes::MolShake, "MolShake"},
                                                                  {ModuleTypes::NeutronSQ, "NeutronSQ"},
                                                                  {ModuleTypes::OrientedSDF, "OrientedSDF"},
diff --git a/src/module/types.h b/src/module/types.h
index b914f69be1..f1fb25dbad 100644
--- a/src/module/types.h
+++ b/src/module/types.h
@@ -35,6 +35,7 @@ enum ModuleType
     IntraDistance,
     IntraShake,
     MD,
+    ModifierOSites,
     MolShake,
     NeutronSQ,
     OrientedSDF,
diff --git a/src/modules/modifierOSites/CMakeLists.txt b/src/modules/modifierOSites/CMakeLists.txt
new file mode 100644
index 0000000000..0558fe8d5a
--- /dev/null
+++ b/src/modules/modifierOSites/CMakeLists.txt
@@ -0,0 +1 @@
+dissolve_add_module(modifierOSites.h modifierOSites)
diff --git a/src/modules/modifierOSites/gui/CMakeLists.txt b/src/modules/modifierOSites/gui/CMakeLists.txt
new file mode 100644
index 0000000000..fecae39718
--- /dev/null
+++ b/src/modules/modifierOSites/gui/CMakeLists.txt
@@ -0,0 +1 @@
+dissolve_add_module_gui(modifierOSites)
diff --git a/src/modules/modifierOSites/gui/modifierOSitesWidget.h b/src/modules/modifierOSites/gui/modifierOSitesWidget.h
new file mode 100644
index 0000000000..72317cb7f7
--- /dev/null
+++ b/src/modules/modifierOSites/gui/modifierOSitesWidget.h
@@ -0,0 +1,40 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "modules/modifierOSites/gui/ui_modifierOSitesWidget.h"
+#include "modules/widget.h"
+
+// Forward Declarations
+class ModifierOSitesModule;
+class DataViewer;
+
+// Module Widget
+class ModifierOSitesModuleWidget : public ModuleWidget
+{
+    // All Qt declarations derived from QObject must include this macro
+    Q_OBJECT
+
+    private:
+    // Associated Module
+    ModifierOSitesModule *module_;
+
+    public:
+    ModifierOSitesModuleWidget(QWidget *parent, ModifierOSitesModule *module, Dissolve &dissolve);
+
+    /*
+     * UI
+     */
+    private:
+    // Main form declaration
+    Ui::ModifierOSitesModuleWidget ui_;
+
+    // DataViewer contained within this widget
+    DataViewer *oSitesGraph_;
+    DataViewer *modifierSitesGraph_;
+
+    public:
+    // Update controls within widget
+    void updateControls(const Flags<ModuleWidget::UpdateFlags> &updateFlags = {}) override;
+};
diff --git a/src/modules/modifierOSites/gui/modifierOSitesWidget.ui b/src/modules/modifierOSites/gui/modifierOSitesWidget.ui
new file mode 100644
index 0000000000..8f3e9a8282
--- /dev/null
+++ b/src/modules/modifierOSites/gui/modifierOSitesWidget.ui
@@ -0,0 +1,72 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>ModifierOSitesModuleWidget</class>
+ <widget class="QWidget" name="ModifierOSitesModuleWidget">
+  <property name="geometry">
+   <rect>
+    <x>0</x>
+    <y>0</y>
+    <width>597</width>
+    <height>422</height>
+   </rect>
+  </property>
+  <property name="sizePolicy">
+   <sizepolicy hsizetype="Preferred" vsizetype="Preferred">
+    <horstretch>0</horstretch>
+    <verstretch>0</verstretch>
+   </sizepolicy>
+  </property>
+  <property name="font">
+   <font>
+    <pointsize>8</pointsize>
+   </font>
+  </property>
+  <property name="windowTitle">
+   <string>QSpecies Controls</string>
+  </property>
+  <layout class="QVBoxLayout" name="verticalLayout">
+   <property name="leftMargin">
+    <number>4</number>
+   </property>
+   <property name="topMargin">
+    <number>4</number>
+   </property>
+   <property name="rightMargin">
+    <number>4</number>
+   </property>
+   <property name="bottomMargin">
+    <number>4</number>
+   </property>
+   <item>
+    <widget class="DataWidget" name="OSitesPlotWidget" native="true">
+     <property name="sizePolicy">
+      <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
+     </property>
+    </widget>
+   </item>
+   <item>
+    <widget class="DataWidget" name="ModifierPlotWidget" native="true">
+     <property name="sizePolicy">
+      <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
+     </property>
+    </widget>
+   </item>
+  </layout>
+ </widget>
+ <customwidgets>
+  <customwidget>
+   <class>DataWidget</class>
+   <extends>QWidget</extends>
+   <header>gui/dataWidget.h</header>
+   <container>1</container>
+  </customwidget>
+ </customwidgets>
+ <resources/>
+ <connections/>
+</ui>
diff --git a/src/modules/modifierOSites/gui/modifierOSitesWidgetFuncs.cpp b/src/modules/modifierOSites/gui/modifierOSitesWidgetFuncs.cpp
new file mode 100644
index 0000000000..ffdb6c3ca0
--- /dev/null
+++ b/src/modules/modifierOSites/gui/modifierOSitesWidgetFuncs.cpp
@@ -0,0 +1,67 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "classes/configuration.h"
+#include "gui/render/renderableData1D.h"
+#include "main/dissolve.h"
+#include "math/integerHistogram1D.h"
+#include "modules/modifierOSites/gui/modifierOSitesWidget.h"
+#include "modules/modifierOSites/modifierOSites.h"
+
+ModifierOSitesModuleWidget::ModifierOSitesModuleWidget(QWidget *parent, ModifierOSitesModule *module, Dissolve &dissolve)
+    : ModuleWidget(parent, dissolve), module_(module)
+{
+    // Set up user interface
+    ui_.setupUi(this);
+
+    // Set up Oxygen Sites Graph
+    oSitesGraph_ = ui_.OSitesPlotWidget->dataViewer();
+    modifierSitesGraph_ = ui_.ModifierPlotWidget->dataViewer();
+
+    auto &view = oSitesGraph_->view();
+    view.setViewType(View::FlatXYView);
+    view.axes().setTitle(0, "NF bound to O");
+    view.axes().setMax(0, 10.0);
+    view.axes().setTitle(1, "Normalised Frequency");
+    view.axes().setMin(1, 0.0);
+    view.axes().setMax(1, 1.0);
+    view.setAutoFollowType(View::AllAutoFollow);
+
+    auto &view2 = modifierSitesGraph_->view();
+    view2.setViewType(View::FlatXYView);
+    view2.axes().setTitle(0, "Total O bound to SiteA");
+    view2.axes().setMax(0, 10.0);
+    view2.axes().setTitle(1, "Normalised Frequency");
+    view2.axes().setMin(1, 0.0);
+    view2.axes().setMax(1, 1.0);
+    view2.setAutoFollowType(View::AllAutoFollow);
+
+    refreshing_ = false;
+}
+
+// Update controls within widget
+void ModifierOSitesModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &updateFlags)
+{
+    if (updateFlags.isSet(ModuleWidget::RecreateRenderablesFlag))
+    {
+        oSitesGraph_->clearRenderables();
+        modifierSitesGraph_->clearRenderables();
+    }
+
+    if (oSitesGraph_->renderables().empty())
+        oSitesGraph_->createRenderable<RenderableData1D>(fmt::format("{}//OTypes", module_->name()), "O-Types");
+
+    if (modifierSitesGraph_->renderables().empty())
+        modifierSitesGraph_->createRenderable<RenderableData1D>(fmt::format("{}//TotalOSites", module_->name()),
+                                                                "TotalO-Sites");
+
+    // Validate renderables if they need it
+    oSitesGraph_->validateRenderables(dissolve_.processingModuleData());
+    modifierSitesGraph_->validateRenderables(dissolve_.processingModuleData());
+
+    ui_.OSitesPlotWidget->updateToolbar();
+    ui_.ModifierPlotWidget->updateToolbar();
+
+    oSitesGraph_->postRedisplay();
+    modifierSitesGraph_->postRedisplay();
+}
diff --git a/src/modules/modifierOSites/modifierOSites.cpp b/src/modules/modifierOSites/modifierOSites.cpp
new file mode 100644
index 0000000000..632239b3e5
--- /dev/null
+++ b/src/modules/modifierOSites/modifierOSites.cpp
@@ -0,0 +1,52 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "modules/modifierOSites/modifierOSites.h"
+#include "keywords/bool.h"
+#include "keywords/configuration.h"
+#include "keywords/fileAndFormat.h"
+#include "keywords/range.h"
+#include "keywords/speciesSiteVector.h"
+#include "keywords/vec3Double.h"
+#include "procedure/nodes/calculateExpression.h"
+#include "procedure/nodes/ifValueInRange.h"
+#include "procedure/nodes/integerCollect1D.h"
+#include "procedure/nodes/iterateData1D.h"
+#include "procedure/nodes/operateNormalise.h"
+#include "procedure/nodes/process1D.h"
+#include "procedure/nodes/select.h"
+
+ModifierOSitesModule::ModifierOSitesModule() : Module(ModuleTypes::ModifierOSites)
+{
+    /*
+     * Keywords
+     */
+
+    keywords_.addTarget<ConfigurationKeyword>("Configuration", "Set target configuration for the module", targetConfiguration_);
+
+    keywords_.setOrganisation("Options", "Sites",
+                              "Specify sites representing the bonding oxygen (BO) and network forming (NF) sites.");
+    keywords_.add<SpeciesSiteVectorKeyword>("BondingOxygen", "Set the site(s) 'BO' which are to represent the bonding oxygen",
+                                            bridgingOxygenSpeciesSites_);
+    keywords_.add<SpeciesSiteVectorKeyword>(
+        "NetworkFormer", "Set the site(s) 'NF' for which the distribution around the origin sites 'A' should be calculated",
+        networkFormerSpeciesSites_);
+    keywords_.add<SpeciesSiteVectorKeyword>(
+        "SiteA", "Set the modifier site(s) for which the distribution of oxygens should be calculated", modifierSpeciesSites_);
+
+    keywords_.setOrganisation("Options", "Ranges", "Ranges over which to bin quantities from the calculation.");
+    keywords_.add<RangeKeyword>("DistanceRange",
+                                "Distance range (min, max) over which to calculate Q-Species from central site", distanceRange_,
+                                0.0, std::nullopt, Vec3Labels::MinMaxDeltaLabels);
+    keywords_.add<RangeKeyword>("ModifierDistanceRange",
+                                "Distance range (min, max) over which to calculate Modifier from central site",
+                                modifierDistanceRange_, 0.0, std::nullopt, Vec3Labels::MinMaxDeltaLabels);
+
+    keywords_.setOrganisation("Export");
+    keywords_.add<FileAndFormatKeyword>("ExportModifierData",
+                                        "File format and file name under which to save calculated modifier to oxygen data",
+                                        exportFileAndFormatOType_, "EndExportModifierData");
+    keywords_.add<FileAndFormatKeyword>(
+        "ExportOxygenTypes", "File format and file name under which to save calculated total oygens to modifier atoms",
+        exportFileAndFormatTotalOSites_, "EndExportOxygenTypes");
+}
diff --git a/src/modules/modifierOSites/modifierOSites.h b/src/modules/modifierOSites/modifierOSites.h
new file mode 100644
index 0000000000..02b4ab69d8
--- /dev/null
+++ b/src/modules/modifierOSites/modifierOSites.h
@@ -0,0 +1,40 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#pragma once
+
+#include "analyser/siteSelector.h"
+#include "io/export/data1D.h"
+#include "math/range.h"
+#include "module/module.h"
+
+// ModifierOSites Module
+class ModifierOSitesModule : public Module
+{
+    public:
+    ModifierOSitesModule();
+    ~ModifierOSitesModule() override = default;
+
+    /*
+     * Definition
+     */
+    private:
+    // Target configuration
+    Configuration *targetConfiguration_{nullptr};
+    // Target SpeciesSite definitions
+    std::vector<const SpeciesSite *> bridgingOxygenSpeciesSites_, networkFormerSpeciesSites_, modifierSpeciesSites_;
+    // Whether to exclude correlations between sites on the same molecule
+    bool excludeSameMolecule_{false};
+    // Distance range for calculation
+    Range distanceRange_{0.0, 2.5}, modifierDistanceRange_{0.0, 2.0};
+    // Export target
+    Data1DExportFileFormat exportFileAndFormatOType_;
+    Data1DExportFileFormat exportFileAndFormatTotalOSites_;
+
+    /*
+     * Processing
+     */
+    private:
+    // Run main processing
+    Module::ExecutionResult process(ModuleContext &moduleContext) override;
+};
diff --git a/src/modules/modifierOSites/process.cpp b/src/modules/modifierOSites/process.cpp
new file mode 100644
index 0000000000..8cb203f74e
--- /dev/null
+++ b/src/modules/modifierOSites/process.cpp
@@ -0,0 +1,107 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "analyser/siteFilter.h"
+#include "analyser/siteSelector.h"
+#include "main/dissolve.h"
+#include "math/integerHistogram1D.h"
+#include "math/integrator.h"
+#include "module/context.h"
+#include "modules/modifierOSites/modifierOSites.h"
+
+// Run main processing
+Module::ExecutionResult ModifierOSitesModule::process(ModuleContext &moduleContext)
+{
+    // Check for zero Configuration targets
+    if (!targetConfiguration_)
+    {
+        Messenger::error("No configuration target set for module '{}'.\n", name());
+        return ExecutionResult::Failed;
+    }
+    auto &processingData = moduleContext.dissolve().processingModuleData();
+
+    // Select all potential bridging oxygen sites - we will determine which actually are
+    // involved in NF-BO-NF interactions once we have the available NF sites
+    SiteSelector allOxygenSites(targetConfiguration_, bridgingOxygenSpeciesSites_);
+
+    // Select all NF centres
+    SiteSelector NF(targetConfiguration_, networkFormerSpeciesSites_);
+
+    // Select all modifier centres
+    SiteSelector modifier(targetConfiguration_, modifierSpeciesSites_);
+
+    // Filter the oxygen sites into those surrounded by up to two NF sites
+    SiteFilter ofilter(targetConfiguration_, allOxygenSites.sites());
+    auto &&[filteredOSites, neighbourMap] = ofilter.filterBySiteProximity(NF.sites(), distanceRange_, 0, 2);
+
+    SiteFilter mfilter(targetConfiguration_, modifier.sites());
+    auto &&[filteredMSites, mNeighbourMapO] =
+        mfilter.filterBySiteProximity(allOxygenSites.sites(), modifierDistanceRange_, 0, 99);
+
+    // Retrieve storage for the Mofifier to Oxygen Type Sites histogram
+    auto [oxygenSitesHistogram, status] =
+        processingData.realiseIf<IntegerHistogram1D>("OTypeSitesHistogram", name(), GenericItem::InRestartFileFlag);
+    if (status == GenericItem::ItemStatus::Created)
+        oxygenSitesHistogram.initialise();
+
+    // Retrieve storage for the Total O Sites histogram
+    auto [modifierHistogram, status2] =
+        processingData.realiseIf<IntegerHistogram1D>("TotalOHistogram", name(), GenericItem::InRestartFileFlag);
+    if (status2 == GenericItem::ItemStatus::Created)
+        modifierHistogram.initialise();
+
+    // Clear the temporary bins
+    modifierHistogram.zeroBins();
+    oxygenSitesHistogram.zeroBins();
+
+    // For each modifier site, bin the number of neighbour oxygens, then for each of those oxygen bin its type
+    std::map<const Site *, int> qSpecies;
+    std::map<int, int> oxygenSites;
+    for (const auto &[siteM, nearO] : mNeighbourMapO)
+    {
+        modifierHistogram.bin(nearO.size());
+        for (auto &&[oSite, index] : nearO)
+        {
+            oxygenSitesHistogram.bin(neighbourMap[oSite].size());
+        }
+    }
+
+    // Accumulate histogram averages
+    oxygenSitesHistogram.accumulate();
+    modifierHistogram.accumulate();
+
+    // Averaged values for OSites
+    Data1D accumulatedData = oxygenSitesHistogram.accumulatedData();
+    auto sum = Integrator::absSum(oxygenSitesHistogram.data());
+    accumulatedData /= sum;
+
+    // Average values for total O sites
+    Data1D accumulatedModifierData = modifierHistogram.accumulatedData();
+    auto totalOSites = Integrator::absSum(modifierHistogram.data());
+    accumulatedModifierData /= totalOSites;
+
+    // Store the normalised data
+    processingData.realise<Data1D>("OTypes", name(), GenericItem::InRestartFileFlag) = accumulatedData;
+    processingData.realise<Data1D>("TotalOSites", name(), GenericItem::InRestartFileFlag) = accumulatedModifierData;
+
+    // Save data?
+    if (exportFileAndFormatOType_.hasFilename())
+        if (moduleContext.processPool().isMaster())
+            if (exportFileAndFormatOType_.exportData(accumulatedData))
+                moduleContext.processPool().decideTrue();
+            else
+            {
+                moduleContext.processPool().decideFalse();
+            }
+
+    if (exportFileAndFormatTotalOSites_.hasFilename())
+        if (moduleContext.processPool().isMaster())
+            if (exportFileAndFormatTotalOSites_.exportData(accumulatedModifierData))
+                moduleContext.processPool().decideTrue();
+            else
+            {
+                moduleContext.processPool().decideFalse();
+            }
+
+    return ExecutionResult::Success;
+}
diff --git a/src/modules/registry.cpp b/src/modules/registry.cpp
index 176dd2a15b..999120f57f 100644
--- a/src/modules/registry.cpp
+++ b/src/modules/registry.cpp
@@ -26,6 +26,7 @@
 #include "modules/intraDistance/intraDistance.h"
 #include "modules/intraShake/intraShake.h"
 #include "modules/md/md.h"
+#include "modules/modifierOSites/modifierOSites.h"
 #include "modules/molShake/molShake.h"
 #include "modules/neutronSQ/neutronSQ.h"
 #include "modules/orientedSDF/orientedSDF.h"
@@ -79,6 +80,8 @@ ModuleRegistry::ModuleRegistry()
     registerProducer<OrientedSDFModule>(
         ModuleTypes::OrientedSDF,
         "Calculate spatial density functions around oriented sites, restricted by relative molecule orientation", "Analysis");
+    registerProducer<ModifierOSitesModule>(ModuleTypes::ModifierOSites,
+                                           "Calculate the percentage FO, BO and NBO bonded to a modifier atom", "Analysis");
     registerProducer<QSpeciesModule>(ModuleTypes::QSpecies, "Calculate QSpecies of a network former", "Analysis");
     registerProducer<SDFModule>(ModuleTypes::SDF, "Calculate spatial density functions around oriented sites", "Analysis");
     registerProducer<SiteRDFModule>(ModuleTypes::SiteRDF, "Calculate radial distribution functions between sites", "Analysis");
diff --git a/src/modules/widgetProducer.cpp b/src/modules/widgetProducer.cpp
index 0a1433448c..c965535260 100644
--- a/src/modules/widgetProducer.cpp
+++ b/src/modules/widgetProducer.cpp
@@ -36,6 +36,8 @@
 #include "modules/intraAngle/intraAngle.h"
 #include "modules/intraDistance/gui/intraDistanceWidget.h"
 #include "modules/intraDistance/intraDistance.h"
+#include "modules/modifierOSites/gui/modifierOSitesWidget.h"
+#include "modules/modifierOSites/modifierOSites.h"
 #include "modules/neutronSQ/gui/neutronSQWidget.h"
 #include "modules/neutronSQ/neutronSQ.h"
 #include "modules/orientedSDF/gui/orientedSDFWidget.h"
@@ -75,6 +77,7 @@ ModuleWidgetProducer::ModuleWidgetProducer()
     registerProducer<HistogramCNModule, HistogramCNModuleWidget>();
     registerProducer<IntraAngleModule, IntraAngleModuleWidget>();
     registerProducer<IntraDistanceModule, IntraDistanceModuleWidget>();
+    registerProducer<ModifierOSitesModule, ModifierOSitesModuleWidget>();
     registerProducer<NeutronSQModule, NeutronSQModuleWidget>();
     registerProducer<OrientedSDFModule, OrientedSDFModuleWidget>();
     registerProducer<QSpeciesModule, QSpeciesModuleWidget>();
diff --git a/tests/data/dissolve/input/modifierOSites-test2.dat b/tests/data/dissolve/input/modifierOSites-test2.dat
new file mode 100644
index 0000000000..5cac77e393
--- /dev/null
+++ b/tests/data/dissolve/input/modifierOSites-test2.dat
@@ -0,0 +1,3 @@
+0  0.1538 0.01538
+1  0.6154 0.06154
+2  0.2308 0.02308
diff --git a/tests/data/dissolve/input/modifierOSites-test2.txt b/tests/data/dissolve/input/modifierOSites-test2.txt
new file mode 100755
index 0000000000..32d737a727
--- /dev/null
+++ b/tests/data/dissolve/input/modifierOSites-test2.txt
@@ -0,0 +1,117 @@
+# Input file written by Dissolve v1.5.0 at 15:57:24 on 09-02-2024.
+
+#==============================================================================#
+#                                   Species                                    #
+#==============================================================================#
+
+Species 'Si'
+  # Atoms
+  NAtoms  1
+  Atom    1  Si   0.000000e+00  0.000000e+00  0.000000e+00  'Si'  0.000000e+00
+
+  # Sites
+  Site  'X'
+    Origin  1
+  EndSite
+EndSpecies
+
+Species 'O'
+  # Atoms
+  NAtoms  1
+  Atom    1  O    0.000000e+00  0.000000e+00  0.000000e+00  'O'  0.000000e+00
+
+  # Sites
+  Site  'Y'
+    Origin  1
+  EndSite
+EndSpecies
+
+Species 'P'
+  # Atoms
+  NAtoms  1
+  Atom    1  P    0.000000e+00  0.000000e+00  0.000000e+00  'P'  0.000000e+00
+
+  # Sites
+  Site  'Z'
+    Origin  1
+  EndSite
+EndSpecies
+
+#==============================================================================#
+#                               Pair Potentials                                #
+#==============================================================================#
+
+PairPotentials
+  # Atom Type Parameters
+  Parameters  Si  Si  0.000000e+00  LJ  epsilon=0.175 sigma=1.03
+  Parameters  O  O  0.000000e+00  LJ  epsilon=0.165 sigma=3.5
+  Parameters  P  P  0.000000e+00  LJ  epsilon=0.8 sigma=0.75
+  Range  10
+  Delta  0.005
+  ManualChargeSource  True
+  IncludeCoulomb  True
+  ForceChargeSource  True
+  CoulombTruncation  Shifted
+  ShortRangeTruncation  Shifted
+EndPairPotentials
+
+#==============================================================================#
+#                                Configurations                                #
+#==============================================================================#
+
+Configuration  'Bulk'
+
+  # Generator
+  Generator
+    Box  'Box01'
+      Lengths  30  30  30
+      Angles  90  90  90
+    EndBox
+    Add  'Add01'
+      Species  'Si'
+      Population  '5'
+      Density  '0.1'  atoms/A3
+      Positioning  Random
+      BoxAction  None
+    EndAdd
+    Add  'Add02'
+      Species  'O'
+      Population  '9'
+      Density  '0.1'  atoms/A3
+      Positioning  Random
+      BoxAction  None
+    EndAdd
+    Add  'Add03'
+      Species  'P'
+      Population  '10'
+      Density  '0.1'  atoms/A3
+      Positioning  Random
+      BoxAction  None
+    EndAdd
+    ImportCoordinates  'ImportCoordinates01'
+      File  xyz  'dissolve/input/modifierOSites-test2.xyz'
+      EndFile
+    EndImportCoordinates
+  EndGenerator
+
+  Temperature  298
+
+EndConfiguration
+
+#==============================================================================#
+#                              Processing Layers                               #
+#==============================================================================#
+
+Layer  'Processing'
+  Frequency  1
+
+  Module  ModifierOSites  'M'
+    Frequency  1
+    Configuration  'Bulk'
+    BondingOxygen  'O'  'Y'
+    NetworkFormer  'Si'  'X'
+    SiteA  'P'  'Z'
+    DistanceRange  0.000000e+00  2.100000e+00
+    ModifierDistanceRange  0.000000e+00  2.100000e+00
+  EndModule
+EndLayer
diff --git a/tests/data/dissolve/input/modifierOSites-test2.xyz b/tests/data/dissolve/input/modifierOSites-test2.xyz
new file mode 100644
index 0000000000..eeacf99f23
--- /dev/null
+++ b/tests/data/dissolve/input/modifierOSites-test2.xyz
@@ -0,0 +1,26 @@
+24
+Simple network test
+Si            4.000000    0.000000     0.000000     0.000000
+Si            8.000000    0.000000     0.000000     0.000000
+Si           -2.000000    0.000000   -12.000000     0.000000
+Si           -2.000000    0.000000   -16.000000     0.000000
+Si           -2.000000    0.000000    -8.000000     0.000000
+O             6.000000    0.000000     0.000000     0.000000
+O             2.000000    0.000000     0.000000     0.000000
+O             2.000000    6.000000     8.000000     0.000000
+O            -2.000000    0.000000   -10.000000     0.000000
+O            -2.000000    0.000000   -14.000000     0.000000
+O            -4.000000    0.000000   -16.000000     0.000000
+O            -4.000000    0.000000    -8.000000     0.000000
+O            -4.000000    0.000000   -12.000000     0.000000
+O            10.000000   10.000000    12.000000     0.000000
+P	      2.000000    2.000000     0.000000     0.000000
+P	      6.000000    2.000000     0.000000     0.000000
+P	      4.000000    6.000000     8.000000     0.000000  
+P	      8.000000    8.000000     8.000000     0.000000
+P            -4.000000    0.000000   -10.000000     0.000000
+P            -4.000000    0.000000   -14.000000     0.000000
+P            -6.000000    0.000000   -12.000000     0.000000
+P            -6.000000    0.000000   -16.000000     0.000000
+P            -6.000000    0.000000    -8.000000     0.000000
+P            10.000000   10.000000    10.000000     0.000000
\ No newline at end of file
diff --git a/tests/data/dissolve/input/modifierOSites.dat b/tests/data/dissolve/input/modifierOSites.dat
new file mode 100644
index 0000000000..0c774ddf59
--- /dev/null
+++ b/tests/data/dissolve/input/modifierOSites.dat
@@ -0,0 +1,3 @@
+0  0.25 0.025
+1  0.375 0.0375
+2  0.375 0.0375
diff --git a/tests/data/dissolve/input/modifierOSites.txt b/tests/data/dissolve/input/modifierOSites.txt
new file mode 100755
index 0000000000..618122d111
--- /dev/null
+++ b/tests/data/dissolve/input/modifierOSites.txt
@@ -0,0 +1,117 @@
+# Input file written by Dissolve v1.5.0 at 15:57:24 on 09-02-2024.
+
+#==============================================================================#
+#                                   Species                                    #
+#==============================================================================#
+
+Species 'Si'
+  # Atoms
+  NAtoms  1
+  Atom    1  Si   0.000000e+00  0.000000e+00  0.000000e+00  'Si'  0.000000e+00
+
+  # Sites
+  Site  'X'
+    Origin  1
+  EndSite
+EndSpecies
+
+Species 'O'
+  # Atoms
+  NAtoms  1
+  Atom    1  O    0.000000e+00  0.000000e+00  0.000000e+00  'O'  0.000000e+00
+
+  # Sites
+  Site  'Y'
+    Origin  1
+  EndSite
+EndSpecies
+
+Species 'P'
+  # Atoms
+  NAtoms  1
+  Atom    1  P    0.000000e+00  0.000000e+00  0.000000e+00  'P'  0.000000e+00
+
+  # Sites
+  Site  'Z'
+    Origin  1
+  EndSite
+EndSpecies
+
+#==============================================================================#
+#                               Pair Potentials                                #
+#==============================================================================#
+
+PairPotentials
+  # Atom Type Parameters
+  Parameters  Si  Si  0.000000e+00  LJ  epsilon=0.175 sigma=1.03
+  Parameters  O  O  0.000000e+00  LJ  epsilon=0.165 sigma=3.5
+  Parameters  P  P  0.000000e+00  LJ  epsilon=0.8 sigma=0.75
+  Range  10
+  Delta  0.005
+  ManualChargeSource  True
+  IncludeCoulomb  True
+  ForceChargeSource  True
+  CoulombTruncation  Shifted
+  ShortRangeTruncation  Shifted
+EndPairPotentials
+
+#==============================================================================#
+#                                Configurations                                #
+#==============================================================================#
+
+Configuration  'Bulk'
+
+  # Generator
+  Generator
+    Box  'Box01'
+      Lengths  30  30  30
+      Angles  90  90  90
+    EndBox
+    Add  'Add01'
+      Species  'Si'
+      Population  '9'
+      Density  '0.1'  atoms/A3
+      Positioning  Random
+      BoxAction  None
+    EndAdd
+    Add  'Add02'
+      Species  'O'
+      Population  '13'
+      Density  '0.1'  atoms/A3
+      Positioning  Random
+      BoxAction  None
+    EndAdd
+    Add  'Add03'
+      Species  'P'
+      Population  '8'
+      Density  '0.1'  atoms/A3
+      Positioning  Random
+      BoxAction  None
+    EndAdd
+    ImportCoordinates  'ImportCoordinates01'
+      File  xyz  'dissolve/input/modifierOSites.xyz'
+      EndFile
+    EndImportCoordinates
+  EndGenerator
+
+  Temperature  298
+
+EndConfiguration
+
+#==============================================================================#
+#                              Processing Layers                               #
+#==============================================================================#
+
+Layer  'Processing'
+  Frequency  1
+
+  Module  ModifierOSites  'M'
+    Frequency  1
+    Configuration  'Bulk'
+    BondingOxygen  'O'  'Y'
+    NetworkFormer  'Si'  'X'
+    SiteA  'P'  'Z'
+    DistanceRange  0.000000e+00  2.100000e+00
+    ModifierDistanceRange  0.000000e+00  2.100000e+00
+  EndModule
+EndLayer
diff --git a/tests/data/dissolve/input/modifierOSites.xyz b/tests/data/dissolve/input/modifierOSites.xyz
new file mode 100644
index 0000000000..5df162d221
--- /dev/null
+++ b/tests/data/dissolve/input/modifierOSites.xyz
@@ -0,0 +1,32 @@
+30
+Simple network test
+Si            0.000000    -4.000000     0.000000     0.000000
+Si            0.000000     0.000000     0.000000     0.000000
+Si            0.000000     4.000000     0.000000     0.000000
+Si            0.000000     0.000000    -4.000000     0.000000
+Si            0.000000     4.000000    -4.000000     0.000000
+Si            4.000000     0.000000     0.000000     0.000000
+Si            4.000000     0.000000    -4.000000     0.000000
+Si            8.000000     0.000000     0.000000     0.000000
+Si            8.000000     0.000000    -4.000000     0.000000
+O             0.000000     2.000000     0.000000     0.000000
+O             0.000000    -2.000000     0.000000     0.000000
+O            -2.000000     0.000000     0.000000     0.000000
+O             2.000000     0.000000     0.000000     0.000000
+O             0.000000     0.000000    -2.000000     0.000000
+O             0.000000     0.000000     2.000000     0.000000
+O             0.000000     4.000000    -2.000000     0.000000
+O             0.000000     2.000000    -4.000000     0.000000
+O             2.000000     0.000000    -4.000000     0.000000
+O             6.000000     0.000000     0.000000     0.000000
+O             8.000000     2.000000    -4.000000     0.000000
+O	     10.000000    10.000000    10.000000     0.000000
+O             6.000000     6.000000     6.000000     0.000000
+P	      0.000000     2.000000    -6.000000     0.000000
+P             10.00000     2.000000    -4.000000     0.000000
+P             0.000000     0.000000     4.000000     0.000000
+P	      6.000000     2.000000     0.000000     0.000000
+P            -4.000000     0.000000    -0.000000     0.000000
+P	      2.000000     0.000000    -6.000000     0.000000
+P            10.000000    12.000000    10.000000     0.000000
+P             4.000000     6.000000     6.000000     0.000000
diff --git a/tests/data/dissolve/input/modifierTotalOSites-test2.dat b/tests/data/dissolve/input/modifierTotalOSites-test2.dat
new file mode 100644
index 0000000000..8c26c56092
--- /dev/null
+++ b/tests/data/dissolve/input/modifierTotalOSites-test2.dat
@@ -0,0 +1,4 @@
+0  0.1 0.01
+1  0.7 0.07
+2  0.0 0.0
+3  0.2 0.02
\ No newline at end of file
diff --git a/tests/data/dissolve/input/modifierTotalOSites.dat b/tests/data/dissolve/input/modifierTotalOSites.dat
new file mode 100644
index 0000000000..b62ac36d44
--- /dev/null
+++ b/tests/data/dissolve/input/modifierTotalOSites.dat
@@ -0,0 +1 @@
+1  1.0 0.1
diff --git a/tests/modules/CMakeLists.txt b/tests/modules/CMakeLists.txt
index b982c506ff..e30eb6ea60 100644
--- a/tests/modules/CMakeLists.txt
+++ b/tests/modules/CMakeLists.txt
@@ -22,3 +22,4 @@ dissolve_add_test(SRC sdf.cpp)
 dissolve_add_test(SRC siteRDF.cpp)
 dissolve_add_test(SRC sq.cpp)
 dissolve_add_test(SRC xRaySQ.cpp)
+dissolve_add_test(SRC modifierOSites.cpp)
diff --git a/tests/modules/modifierOSites.cpp b/tests/modules/modifierOSites.cpp
new file mode 100644
index 0000000000..e8ff6b8911
--- /dev/null
+++ b/tests/modules/modifierOSites.cpp
@@ -0,0 +1,38 @@
+// SPDX-License-Identifier: GPL-3.0-or-later
+// Copyright (c) 2024 Team Dissolve and contributors
+
+#include "tests/testData.h"
+#include <gtest/gtest.h>
+#include <vector>
+
+namespace UnitTest
+{
+class ModifierOSitesModuleTest : public ::testing::Test
+{
+    protected:
+    DissolveSystemTest systemTest;
+};
+
+TEST_F(ModifierOSitesModuleTest, Simple)
+{
+    ASSERT_NO_THROW(systemTest.setUp("dissolve/input/modifierOSites.txt"));
+    ASSERT_TRUE(systemTest.dissolve().iterate(1));
+
+    EXPECT_TRUE(systemTest.checkData1D(
+        "M//OTypes", {"dissolve/input/modifierOSites.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2}, 1.0e-8));
+    EXPECT_TRUE(systemTest.checkData1D(
+        "M//TotalOSites", {"dissolve/input/modifierTotalOSites.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2},
+        1.0e-8));
+}
+TEST_F(ModifierOSitesModuleTest, TotalOSites)
+{
+    ASSERT_NO_THROW(systemTest.setUp("dissolve/input/modifierOSites-test2.txt"));
+    ASSERT_TRUE(systemTest.dissolve().iterate(1));
+    EXPECT_TRUE(systemTest.checkData1D(
+        "M//OTypes", {"dissolve/input/modifierOSites-test2.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2},
+        1.0e-8));
+    EXPECT_TRUE(systemTest.checkData1D(
+        "M//TotalOSites",
+        {"dissolve/input/modifierTotalOSites-test2.dat", Data1DImportFileFormat::Data1DImportFormat::XY, 1, 2}, 1.0e-8));
+}
+} // namespace UnitTest

From dbdcb95a44699ad655305d0f755e215434e8d66c Mon Sep 17 00:00:00 2001
From: Adam Washington <adam.washington@stfc.ac.uk>
Date: Fri, 22 Mar 2024 13:56:23 +0000
Subject: [PATCH 11/13] fix: include final line of multi-line error messages
 (#1822) (#1823)

---
 src/base/messenger.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/base/messenger.cpp b/src/base/messenger.cpp
index b185122115..4c2c0befb0 100644
--- a/src/base/messenger.cpp
+++ b/src/base/messenger.cpp
@@ -26,15 +26,15 @@ void Messenger::splitAndPrint(std::string_view s)
 {
     // The created text may be over multiple lines (separated by '\n') so split it, prepending the prefix and/or process id to
     // each line as necessary
-    size_t pos = s.find('\n');
+    size_t pos;
     do
     {
+        pos = s.find('\n');
         // Output the current line (up to the next newline delimiter)
         outputText(s.substr(0, pos));
 
         // Adjust our view of the working string and find the next newline (if any)
         s = s.substr(pos + 1);
-        pos = s.find('\n');
     } while (pos != std::string::npos);
 }
 

From 2b69884fc43fa534789e92cbbc9d3754cef021d4 Mon Sep 17 00:00:00 2001
From: Noella Spitz <101950441+rhinoella@users.noreply.github.com>
Date: Tue, 2 Apr 2024 15:04:20 +0100
Subject: [PATCH 12/13] ci: Remove -user flag from pip install (#1830)

---
 .github/workflows/build/osx/action.yml   | 2 +-
 .github/workflows/package/osx/action.yml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/build/osx/action.yml b/.github/workflows/build/osx/action.yml
index 6445fcf8d0..44e32c7a97 100644
--- a/.github/workflows/build/osx/action.yml
+++ b/.github/workflows/build/osx/action.yml
@@ -29,7 +29,7 @@ runs:
   - name: Install Python Dependencies
     shell: bash
     run: |
-      pip3 install --user aqtinstall conan==1.*
+      pip3 install aqtinstall conan==1.* --break-system-packages
 
   - name: Retrieve Qt Cache
     id: cache-qt
diff --git a/.github/workflows/package/osx/action.yml b/.github/workflows/package/osx/action.yml
index c38e318ba5..9925c89de4 100644
--- a/.github/workflows/package/osx/action.yml
+++ b/.github/workflows/package/osx/action.yml
@@ -20,7 +20,7 @@ runs:
   - name: Install Python Dependencies
     shell: bash
     run: |
-      pip3 install --user dmgbuild biplist
+      pip3 install dmgbuild biplist --break-system-packages
 
   - name: Install Custom Dependencies
     shell: bash

From 46fe9129137a448622eff1fd1fc1aeabc367d1b9 Mon Sep 17 00:00:00 2001
From: Noella Spitz <101950441+rhinoella@users.noreply.github.com>
Date: Tue, 2 Apr 2024 15:09:48 +0100
Subject: [PATCH 13/13] feat: pass strings as const-references

Co-authored-by: Tristan Youngs <tristan.youngs@stfc.ac.uk>
---
 src/gui/gui.h         | 2 +-
 src/gui/menu_file.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/gui/gui.h b/src/gui/gui.h
index 29cc52b908..9baaaa0f6e 100644
--- a/src/gui/gui.h
+++ b/src/gui/gui.h
@@ -127,7 +127,7 @@ class DissolveWindow : public QMainWindow
 
     private:
     // Set the input file path
-    void setInputFilename(const QString filename);
+    void setInputFilename(const QString &filename);
     // Check whether current input needs to be saved and, if so, if it saved successfully
     bool checkSaveCurrentInput();
     // Clear all data and start new simulation afresh
diff --git a/src/gui/menu_file.cpp b/src/gui/menu_file.cpp
index 54326e6cbc..e5d7965cc2 100644
--- a/src/gui/menu_file.cpp
+++ b/src/gui/menu_file.cpp
@@ -8,7 +8,7 @@
 #include <QSettings>
 
 // Set the input filename and the working directory of dissolve
-void DissolveWindow::setInputFilename(const QString filename)
+void DissolveWindow::setInputFilename(const QString &filename)
 {
     QFileInfo inputFileInfo(filename);
     QDir::setCurrent(inputFileInfo.absoluteDir().absolutePath());