Extend MetaData to account for Physical Parameters

.github/actions/cache-data/action.yml

@@ -0,0 +1,19 @@
+# .github/actions/cache-data/action.yml
+
+name: Cache Data for the Tests
+description: Caches and downloads data
+runs:
+  using: "composite"
+  steps:
+    - name: Cache data
+      id: cache-data
+      uses: actions/cache@v4
+      with:
+        path: neopdf-data
+        key: data-v4
+    - name: Download data if cache miss
+      if: steps.cache-data.outputs.cache-hit != 'true'
+      run: |
+        cd maintainer
+        ./download-data.sh
+      shell: bash

.github/workflows/benchmarks.yml

@@ -20,17 +20,7 @@ jobs:
         uses: dtolnay/rust-toolchain@stable
 
       - name: Get data
-        id: cache-data
-        uses: actions/cache@v4
-        with:
-          path: neopdf-data
-          key: data-v3
-
-      - name: Download data
-        if: steps.cache-data.outputs.cache-hit != 'true'
-        run: |
-          cd maintainer
-          ./download-data.sh
+        uses: ./.github/actions/cache-data
 
       - name: Cache Criterion baseline
         uses: actions/cache@v4

.github/workflows/run-tests.yml

@@ -19,16 +19,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Get data
-        id: cache-data
-        uses: actions/cache@v4
-        with:
-          path: neopdf-data
-          key: data-v3
-      - name: Download data
-        if: steps.cache-data.outputs.cache-hit != 'true'
-        run: |
-          cd maintainer
-          ./download-data.sh
+        uses: ./.github/actions/cache-data
       - name: Build NeoPDF crate 🦀
         run: cargo build --release
       - name: Run tests 🚀

docs/custom.css

@@ -11,3 +11,18 @@ body {
 .md-content__inner li {
   text-align: justify;
 }
+
+/* Hide Jupyter input/output prompts in mkdocs-jupyter */
+.jp-InputPrompt, .jp-OutputPrompt, .prompt, .nbinput .prompt, .nboutput .prompt {
+    display: none !important;
+}
+
+/* Slightly increase font size in notebook code cells for mkdocs-jupyter and similar renderers */
+div.nbinput .input_area pre,
+div.input_area pre,
+div.jp-InputArea-editor,
+div.jp-CodeCell .jp-InputArea-editor,
+div.highlight pre,
+pre {
+    font-size: 1.06em !important;
+}

docs/examples/c-oop.md

@@ -281,8 +281,7 @@ below in the case the grid should explicitly depend on more parameters.
     is correct. However, this makes the codes very verbose. To easily spot the parts that
     actually fills the grid, some lines are highlighted.
 
-```cpp linenums="1" hl_lines="62-70 73-81 93 101 118-138 148"
-#include "neopdf_capi.h"
+```cpp linenums="1" hl_lines="62-70 51-59 62-70 83-95 97-115 126"
 #include <NeoPDF.hpp>
 #include <cassert>
 #include <cmath>
@@ -315,31 +314,21 @@ int main() {
     // Extract the number of subgrids
     std::size_t num_subgrids = ref_pdf.num_subgrids();
 
-    // Create a collection
-    NeoPDFGridArrayCollection* collection = neopdf_gridarray_collection_new();
-    if (!collection) {
-        std::cerr << "Failed to create grid array collection!\n";
-        return 1;
-    }
+    // Create a grid writer
+    GridWriter writer;
 
     // For each member, build a grid
     for (size_t m = 0; m < neo_pdfs.size(); ++m) {
         NeoPDF& pdf = neo_pdfs[m];
-        NeoPDFGrid* grid = neopdf_grid_new();
-
-        if (!grid) {
-            std::cerr << "Failed to create grid for member: " << m << "!\n";
-            continue;
-        }
 
-        bool member_ok = true;
         // Loop over the Subgrids
         for (std::size_t subgrid_idx = 0; subgrid_idx != num_subgrids; subgrid_idx++) {
-            // Extract the parameter values of the given subgrid
+            // Extract the knot values of the parameters for the subgrid
             auto xs = pdf.subgrid_for_param(NEOPDF_SUBGRID_PARAMS_MOMENTUM, subgrid_idx);
             auto q2s = pdf.subgrid_for_param(NEOPDF_SUBGRID_PARAMS_SCALE, subgrid_idx);
             auto alphas = pdf.subgrid_for_param(NEOPDF_SUBGRID_PARAMS_ALPHAS, subgrid_idx);
             auto nucleons = pdf.subgrid_for_param(NEOPDF_SUBGRID_PARAMS_NUCLEONS, subgrid_idx);
+            auto kts = pdf.subgrid_for_param(NEOPDF_SUBGRID_PARAMS_KT, subgrid_idx);
 
             // Compute grid_data: [q2s][xs][flavors], instead of [nucleons][alphas][q2s][xs][flavors]
             // NOTE: This assumes that there is no 'A' and `alphas` dependence.
@@ -353,87 +342,76 @@ int main() {
                 }
             }
 
-            // Add subgrid
-            int add_subgrid =neopdf_grid_add_subgrid(
-                grid,
-                nucleons.data(), nucleons.size(),
-                alphas.data(), alphas.size(),
-                kts.data(), kts.size(),
-                xs.data(), xs.size(),
-                q2s.data(), q2s.size(),
-                grid_data.data(), grid_data.size()
+            // Add grid
+            writer.add_grid(
+                nucleons,
+                alphas,
+                kts,
+                xs,
+                q2s,
+                grid_data,
+                pids
             );
-            if (add_subgrid != NEOPDF_RESULT_SUCCESS) {
-                std::cerr << "Failed to add subgrid for member: " << m << "!\n";
-                neopdf_grid_free(grid);
-                member_ok = false;
-                break;
-            }
-        }
-
-        if (!member_ok) continue;
-
-        // Set flavor PIDs
-        int add_flavors = neopdf_grid_set_flavors(grid, pids.data(), pids.size());
-        if (add_flavors != NEOPDF_RESULT_SUCCESS) {
-            std::cerr << "Failed to set flavors for member: " << m << "!\n";
-            neopdf_grid_free(grid);
-            continue;
-        }
-
-        // Add grid to collection
-        int add_grid = neopdf_gridarray_collection_add_grid(collection, grid);
-        if (add_grid != NEOPDF_RESULT_SUCCESS) {
-            std::cerr << "Failed to add grid to collection for member: " << m << "!\n";
-            neopdf_grid_free(grid);
-            continue;
         }
         std::cout << "Added grid for member " << m << "\n";
     }
 
     // Fill the running of alphas with some random values
-    double alphas_qs[] = {2.0};
-    double alphas_vals[] = {0.118};
+    std::vector<double> alphas_qs = {2.0};
+    std::vector<double> alphas_vals = {0.118};
 
     // Extract the ranges for the momentum x and scale Q2
     auto x_range = ref_pdf.param_range(NEOPDF_SUBGRID_PARAMS_MOMENTUM);
     auto q2_range = ref_pdf.param_range(NEOPDF_SUBGRID_PARAMS_SCALE);
 
-    NeoPDFMetaData meta = {
+    PhysicsParameters phys_params = {
+        .flavor_scheme = "variable",
+        .order_qcd = 2,
+        .alphas_order_qcd = 2,
+        .m_w = 80.352,
+        .m_z = 91.1876,
+        .m_up = 0.0,
+        .m_down = 0.0,
+        .m_strange = 0.0,
+        .m_charm = 1.51,
+        .m_bottom = 4.92,
+        .m_top = 172.5,
+    };
+
+    MetaData meta = {
         .set_desc = "NNPDF40_nnlo_as_01180 collection",
         .set_index = 0,
         .num_members = (uint32_t)neo_pdfs.size(),
         .x_min = x_range[0],
         .x_max = x_range[1],
         .q_min = sqrt(q2_range[0]),
         .q_max = sqrt(q2_range[1]),
-        .flavors = pids.data(),
-        .num_flavors = (size_t)pids.size(),
+        .flavors = pids,
         .format = "neopdf",
         .alphas_q_values = alphas_qs,
-        .num_alphas_q = 1,
         .alphas_vals = alphas_vals,
-        .num_alphas_vals = 1,
         .polarised = false,
-        .set_type = SET_TYPE_PDF,
+        .set_type = SET_TYPE_SPACE_LIKE,
         .interpolator_type = INTERPOLATOR_TYPE_LOG_BICUBIC,
         .error_type = "replicas",
         .hadron_pid = 2212,
+        .phys_params = phys_params,
     };
 
     // Check if `NEOPDF_DATA_PATH` is defined and store the Grid there.
-    const char* filename = "check-writer.neopdf.lz4";
+    const char* filename = "check-writer-oop.neopdf.lz4";
     const char* neopdf_path = std::getenv("NEOPDF_DATA_PATH");
     std::string output_path = neopdf_path
         ? std::string(neopdf_path) + (std::string(neopdf_path).back() == '/' ? "" : "/") + filename
         : filename;
 
     // Write the PDF Grid into disk
-    int result = neopdf_grid_compress(collection, &meta, output_path.c_str());
-    if (result != 0) {
-        std::cerr << "Compression failed with code " << result << "\n";
-    } else {
-        std::cout << "Compression succeeded!" << "\n";
+    try {
+        writer.compress(meta, output_path);
+        std::cout << "Compression succeeded!\n";
+    } catch (const std::runtime_error& err) {
+        std::cerr << "Compression failed: " << err.what() << "\n";
+        return EXIT_FAILURE;
     }
 
     // If `NEOPDF_DATA_PATH` is defined, reload the grid and check ther results.
@@ -454,7 +432,7 @@ int main() {
         assert(std::abs(res2 - ref2) < TOLERANCE);
     }
 
-    return result == 0 ? 0 : 1;
+    return EXIT_SUCCESS;
 }
 ```
 

docs/examples/c.md

@@ -215,7 +215,7 @@ the process of constructing a grid for each PDF member and serializing the colle
     is correct. However, this makes the codes very verbose. To easily spot the parts that
     actually fills the grid, some lines are highlighted.
 
-```cpp linenums="1" hl_lines="110-119 122-130 139 147 166-186 196"
+```cpp linenums="1" hl_lines="112-121 124-132 141 149 168-180 182-203 213"
 #include <cstddef>
 #include <neopdf_capi.h>
 #include <cassert>
@@ -320,11 +320,13 @@ int main() {
             auto q2s = extract_subgrid_params(pdf, NEOPDF_SUBGRID_PARAMS_SCALE, subgrid_idx, num_subgrids);
             auto alphas = extract_subgrid_params(pdf, NEOPDF_SUBGRID_PARAMS_ALPHAS, subgrid_idx, num_subgrids);
             auto nucleons = extract_subgrid_params(pdf, NEOPDF_SUBGRID_PARAMS_NUCLEONS, subgrid_idx, num_subgrids);
+            auto kts = extract_subgrid_params(pdf, NEOPDF_SUBGRID_PARAMS_KT, subgrid_idx, num_subgrids);
 
             // Compute grid_data: [q2s][xs][flavors], instead of [nucleons][alphas][q2s][xs][flavors]
             // NOTE: This assumes that there is no 'A' and `alphas` dependence.
             assert(nucleons.size() == 1);
             assert(alphas.size() == 1);
+            assert(kts.size() == 1);
             std::vector<double> grid_data;
             for (size_t xi = 0; xi < xs.size(); ++xi) {
                 for (size_t qi = 0; qi < q2s.size(); ++qi) {
@@ -381,6 +383,20 @@ int main() {
     neopdf_pdf_param_range(neo_pdfs.pdfs[0], NEOPDF_SUBGRID_PARAMS_MOMENTUM, x_range.data());
     neopdf_pdf_param_range(neo_pdfs.pdfs[0], NEOPDF_SUBGRID_PARAMS_SCALE, q2_range.data());
 
+    NeoPDFPhysicsParameters phys_params = {
+        .flavor_scheme = "variable",
+        .order_qcd = 2,
+        .alphas_order_qcd = 2,
+        .m_w = 80.352,
+        .m_z = 91.1876,
+        .m_up = 0.0,
+        .m_down = 0.0,
+        .m_strange = 0.0,
+        .m_charm = 1.51,
+        .m_bottom = 4.92,
+        .m_top = 172.5,
+    };
+
     NeoPDFMetaData meta = {
         .set_desc = "NNPDF40_nnlo_as_01180 collection",
         .set_index = 0,
@@ -397,10 +413,11 @@ int main() {
         .alphas_vals = alphas_vals,
         .num_alphas_vals = 1,
         .polarised = false,
-        .set_type = SET_TYPE_PDF,
+        .set_type = SET_TYPE_SPACE_LIKE,
         .interpolator_type = INTERPOLATOR_TYPE_LOG_BICUBIC,
         .error_type = "replicas",
         .hadron_pid = 2212,
+        .phys_params = phys_params,
     };
 
     // Check if `NEOPDF_DATA_PATH` is defined and store the Grid there.
@@ -439,7 +456,7 @@ int main() {
         neopdf_pdf_free(wpdf);
     }
 
-    // Remove objects from memory.
+    // Cleanup
     neopdf_gridarray_collection_free(collection);
     neopdf_pdf_array_free(neo_pdfs);