feat(python): added robust python bindings covering the entire codebase

src/lib/partition/composite/partition_composite.cpp

@@ -0,0 +1,108 @@
+#include "gridfire/partition/composite/partition_composite.h"
+
+#include <vector>
+#include <set>
+
+#include "gridfire/partition/partition_ground.h"
+#include "gridfire/partition/partition_rauscher_thielemann.h"
+#include "quill/LogMacros.h"
+
+namespace gridfire::partition {
+    CompositePartitionFunction::CompositePartitionFunction(
+        const std::vector<BasePartitionType>& partitionFunctions
+    ) {
+        for (const auto& type : partitionFunctions) {
+            LOG_TRACE_L2(m_logger, "Adding partition function of type: {}", basePartitionTypeToString[type]);
+            m_partitionFunctions.push_back(selectPartitionFunction(type));
+        }
+    }
+
+    CompositePartitionFunction::CompositePartitionFunction(const CompositePartitionFunction &other) {
+        m_partitionFunctions.reserve(other.m_partitionFunctions.size());
+        for (const auto& pf : other.m_partitionFunctions) {
+            m_partitionFunctions.push_back(pf->clone());
+        }
+    }
+
+    double CompositePartitionFunction::evaluate(int z, int a, double T9) const {
+        LOG_TRACE_L3(m_logger, "Evaluating partition function for Z={} A={} T9={}", z, a, T9);
+        for (const auto& partitionFunction : m_partitionFunctions) {
+            if (partitionFunction->supports(z, a)) {
+                LOG_TRACE_L3(m_logger, "Partition function of type {} supports Z={} A={}", partitionFunction->type(), z, a);
+                return partitionFunction->evaluate(z, a, T9);
+            } else {
+                LOG_TRACE_L3(m_logger, "Partition function of type {} does not support Z={} A={}", partitionFunction->type(), z, a);
+            }
+        }
+        LOG_ERROR(
+            m_logger,
+            "No partition function supports Z={} A={} T9={}. Tried: {}",
+            z,
+            a,
+            T9,
+            type()
+        );
+        throw std::runtime_error("No partition function supports the given Z, A, and T9 values.");
+    }
+
+    double CompositePartitionFunction::evaluateDerivative(int z, int a, double T9) const {
+        for (const auto& partitionFunction : m_partitionFunctions) {
+            if (partitionFunction->supports(z, a)) {
+                LOG_TRACE_L3(m_logger, "Evaluating derivative of partition function for Z={} A={} T9={}", z, a, T9);
+                return partitionFunction->evaluateDerivative(z, a, T9);
+            }
+        }
+        LOG_ERROR(
+            m_logger,
+            "No partition function supports Z={} A={} T9={}. Tried: {}",
+            z,
+            a,
+            T9,
+            type()
+        );
+        throw std::runtime_error("No partition function supports the given Z, A, and T9 values.");
+    }
+
+    bool CompositePartitionFunction::supports(int z, int a) const {
+        for (const auto& partitionFunction : m_partitionFunctions) {
+            if (partitionFunction->supports(z, a)) {
+                LOG_TRACE_L2(m_logger, "Partition function supports Z={} A={}", z, a);
+                return true;
+            }
+        }
+        return false;
+    }
+
+    std::string CompositePartitionFunction::type() const {
+        std::stringstream ss;
+        ss << "CompositePartitionFunction(";
+        int count = 0;
+        for (const auto& partitionFunction : m_partitionFunctions) {
+            ss << partitionFunction->type();
+            if (count < m_partitionFunctions.size() - 1) {
+                ss << ", ";
+            }
+            count++;
+        }
+        ss << ")";
+        std::string types = ss.str();
+        return types;
+    }
+
+    std::unique_ptr<PartitionFunction> CompositePartitionFunction::selectPartitionFunction(
+        const BasePartitionType type
+    ) const {
+        switch (type) {
+            case RauscherThielemann: {
+                return std::make_unique<RauscherThielemannPartitionFunction>();
+            }
+            case GroundState: {
+                return std::make_unique<GroundStatePartitionFunction>();
+            }
+            default: {
+                LOG_ERROR(m_logger, "Unknown partition function type");
+                throw std::runtime_error("Unknown partition function type");
+            }
+        }
+    }
+}

src/lib/partition/partition_ground.cpp

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+#include "gridfire/partition/partition_ground.h"
+
+#include <ranges>
+
+#include "fourdst/logging/logging.h"
+#include "fourdst/composition/atomicSpecies.h"
+#include "fourdst/composition/species.h"
+
+#include "quill/LogMacros.h"
+
+namespace gridfire::partition {
+    GroundStatePartitionFunction::GroundStatePartitionFunction() {
+        for (const auto &isotope: fourdst::atomic::species | std::views::values) {
+            m_ground_state_spin[make_key(isotope.z(), isotope.a())] = isotope.spin();
+        }
+    }
+
+    double GroundStatePartitionFunction::evaluate(
+        const int z,
+        const int a,
+        const double T9
+    ) const {
+        LOG_TRACE_L2(m_logger, "Evaluating ground state partition function for Z={} A={} T9={}", z, a, T9);
+        const int key = make_key(z, a);
+        const double spin = m_ground_state_spin.at(key);
+        return (2.0 * spin) + 1.0;
+    }
+
+    double GroundStatePartitionFunction::evaluateDerivative(
+        const int z,
+        const int a,
+        const double T9
+    ) const {
+        LOG_TRACE_L2(m_logger, "Evaluating derivative of ground state partition function for Z={} A={} T9={}", z, a, T9);
+        return 0.0;
+    }
+
+    bool GroundStatePartitionFunction::supports(
+        const int z,
+        const int a
+    ) const {
+        return m_ground_state_spin.contains(make_key(z, a));
+    }
+    constexpr int GroundStatePartitionFunction::make_key(
+        const int z,
+        const int a
+    ) {
+        return z * 1000 + a; // Simple key generation for Z and A
+    }
+}

src/lib/partition/partition_rauscher_thielemann.cpp

@@ -0,0 +1,151 @@
+#include "gridfire/partition/partition_rauscher_thielemann.h"
+#include "gridfire/partition/rauscher_thielemann_partition_data.h"
+#include "gridfire/partition/rauscher_thielemann_partition_data_record.h"
+
+#include "fourdst/logging/logging.h"
+#include "quill/LogMacros.h"
+
+#include <stdexcept>
+#include <algorithm>
+#include <vector>
+#include <array>
+#include <iostream>
+
+namespace gridfire::partition {
+    static constexpr std::array<double, 24> RT_TEMPERATURE_GRID_T9 = {
+        0.01, 0.15, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0, 1.5,
+        2.0, 2.5, 3.0, 3.5, 4.0, 4.5, 5.0, 6.0, 7.0, 8.0, 9.0, 10.0
+    };
+
+    RauscherThielemannPartitionFunction::RauscherThielemannPartitionFunction() {
+        constexpr size_t numRecords = rauscher_thielemann_partition_data_len / sizeof(record::RauscherThielemannPartitionDataRecord);
+        m_partitionData.reserve(numRecords);
+        const auto* records = reinterpret_cast<const record::RauscherThielemannPartitionDataRecord*>(rauscher_thielemann_partition_data);
+        for (size_t i = 0; i < numRecords; ++i) {
+            const auto&[z, a, ground_state_spin, normalized_g_values] = records[i];
+            IsotopeData data;
+            data.ground_state_spin = ground_state_spin;
+            std::ranges::copy(normalized_g_values, data.normalized_g_values.begin());
+            const int key = make_key(z, a);
+            LOG_TRACE_L3_LIMIT_EVERY_N(
+                100,
+                m_logger,
+                "(EVERY 100) Adding Rauscher-Thielemann partition data for Z={} A={} (key={})",
+                z,
+                a,
+                key
+            );
+
+            m_partitionData[key] = std::move(data);
+        }
+    }
+
+    double RauscherThielemannPartitionFunction::evaluate(
+        const int z,
+        const int a,
+        const double T9
+    ) const {
+        LOG_TRACE_L2(m_logger, "Evaluating Rauscher-Thielemann partition function for Z={} A={} T9={}", z, a, T9);
+
+        const auto [bound, data, upperIndex, lowerIndex] = find(z, a, T9);
+
+        switch (bound) {
+            case FRONT: {
+                LOG_TRACE_L2(m_logger, "Using FRONT bound for Z={} A={} T9={}", z, a, T9);
+                return data.normalized_g_values.front() * (2.0 * data.ground_state_spin + 1.0);
+            }
+            case BACK: {
+                LOG_TRACE_L2(m_logger, "Using BACK bound for Z={} A={} T9={}", z, a, T9);
+                return data.normalized_g_values.back() * (2.0 * data.ground_state_spin + 1.0);
+            }
+            case MIDDLE: {
+                LOG_TRACE_L2(m_logger, "Using MIDDLE bound for Z={} A={} T9={}", z, a, T9);
+            }
+        }
+
+        const auto [T9_high, G_norm_high, T9_low, G_norm_low] = get_interpolation_points(
+            upperIndex,
+            lowerIndex,
+            data.normalized_g_values
+        );
+
+        const double frac = (T9 - T9_low) / (T9_high - T9_low);
+        const double interpolated_g_norm = G_norm_low + frac * (G_norm_high - G_norm_low);
+
+        return interpolated_g_norm * (2.0 * data.ground_state_spin + 1.0);
+    }
+
+    double RauscherThielemannPartitionFunction::evaluateDerivative(
+        const int z,
+        const int a,
+        const double T9
+    ) const {
+        LOG_TRACE_L2(m_logger, "Evaluating derivative of Rauscher-Thielemann partition function for Z={} A={} T9={}", z, a, T9);
+        const auto [bound, data, upperIndex, lowerIndex] = find(z, a, T9);
+        if (bound == FRONT || bound == BACK) {
+            LOG_TRACE_L2(m_logger, "Derivative is zero for Z={} A={} T9={} (bound: {})", z, a, T9, bound == FRONT ? "FRONT" : "BACK");
+            return 0.0; // Derivative is zero at the boundaries
+        }
+        const auto [T9_high, G_norm_high, T9_low, G_norm_low] = get_interpolation_points(
+            upperIndex,
+            lowerIndex,
+            data.normalized_g_values
+        );
+        const double slope_g_norm = (G_norm_high - G_norm_low) / (T9_high - T9_low);
+        return slope_g_norm * (2.0 * data.ground_state_spin + 1.0);
+    }
+
+    bool RauscherThielemannPartitionFunction::supports(
+        const int z,
+        const int a
+    ) const {
+        return m_partitionData.contains(make_key(z, a));
+    }
+
+    RauscherThielemannPartitionFunction::InterpolationPoints RauscherThielemannPartitionFunction::get_interpolation_points(
+        const size_t upper_index,
+        const size_t lower_index,
+        const std::array<double, 24>& normalized_g_values
+    ) {
+        const double T_high = RT_TEMPERATURE_GRID_T9[upper_index];
+        const double G_norm_high = normalized_g_values[upper_index];
+        const double T_low = RT_TEMPERATURE_GRID_T9[lower_index];
+        const double G_norm_low = normalized_g_values[lower_index];
+        return {T_high, G_norm_high, T_low, G_norm_low};
+    }
+
+    RauscherThielemannPartitionFunction::IdentifiedIsotope RauscherThielemannPartitionFunction::find(
+        const int z,
+        const int a,
+        const double T9
+    ) const {
+        const auto key = make_key(z, a);
+        const auto it = m_partitionData.find(key);
+
+        if (it == m_partitionData.end()) {
+            LOG_ERROR(m_logger, "Rauscher-Thielemann partition function data for Z={} A={} not found.", z, a);
+            throw std::out_of_range("Partition function data not found for Z=" + std::to_string(z) + " A=" + std::to_string(a));
+        }
+
+        const IsotopeData& data = it->second;
+        const auto upper_it = std::ranges::lower_bound(RT_TEMPERATURE_GRID_T9, T9);
+        Bounds bound;
+        if (upper_it == RT_TEMPERATURE_GRID_T9.begin()) {
+            bound = FRONT; // T9 is below the first grid point
+        } else if (upper_it == RT_TEMPERATURE_GRID_T9.end()) {
+            bound = BACK; // T9 is above the last grid point
+        } else {
+            bound = MIDDLE; // T9 is within the grid
+        }
+        const size_t upper_index = std::distance(RT_TEMPERATURE_GRID_T9.begin(), upper_it);
+        const size_t lower_index = upper_index - 1;
+        return {bound, data, upper_index, lower_index};
+    }
+
+    constexpr int RauscherThielemannPartitionFunction::make_key(
+        const int z,
+        const int a
+    ) {
+        return z * 1000 + a; // Simple key generation for Z and A
+    }
+}