jfjoch_extract_hkl: Work in progress (early)

tools/XdsIntegrateParser.cpp

@@ -0,0 +1,48 @@
+// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
+// SPDX-License-Identifier: GPL-3.0-only
+
+#include "XdsIntegrateParser.h"
+
+#include <fstream>
+#include <sstream>
+#include <stdexcept>
+
+IntegrateMap ParseXdsIntegrateHkl(const std::string& filename) {
+    std::ifstream in(filename);
+    if (!in.is_open()) {
+        throw std::runtime_error("Failed to open INTEGRATE.HKL file: " + filename);
+    }
+
+    IntegrateMap result;
+    std::string line;
+
+    while (std::getline(in, line)) {
+        if (line.empty()) continue;
+        char c0 = line.front();
+        if (c0 == '!' || c0 == '#') continue;
+
+        std::istringstream iss(line);
+        int32_t h, k, l;
+        double I, sigma;
+
+        if (!(iss >> h >> k >> l >> I >> sigma)) {
+            continue;
+        }
+
+        HKLData entry;
+        entry.h = h;
+        entry.k = k;
+        entry.l = l;
+        entry.I = I;
+        entry.sigma = sigma;
+
+        double v = 0.0;
+        while (iss >> v) {
+            entry.tail.push_back(v);
+        }
+
+        result[hkl_key_16(h, k, l)].push_back(std::move(entry));
+    }
+
+    return result;
+}