hkl_key: Dedicated header

tools/XdsIntegrateParser.cpp

@@ -8,6 +8,7 @@
 #include <stdexcept>
 
 #include "../common/ResolutionShells.h"
+#include "../common/hkl_key.h"
 
 IntegrateMap ParseXdsIntegrateHkl(const std::string& filename) {
     std::ifstream in(filename);
@@ -47,7 +48,7 @@ IntegrateMap ParseXdsIntegrateHkl(const std::string& filename) {
             entry.tail.push_back(v);
         }
 
-        result[hkl_key_16(-h, k, l)].push_back(std::move(entry));
+        result[hkl_key(-h, k, l)].push_back(std::move(entry));
     }
 
     return result;

tools/XdsIntegrateParser.h

@@ -12,21 +12,12 @@
 
 #include "../common/CrystalLattice.h"
 
-
 struct CcHalfByResolutionResult {
     std::vector<double> cc;
     std::vector<int32_t> pairs;
     std::vector<float> shell_mean_one_over_d2;
 };
 
-inline uint64_t hkl_key_16(int64_t h, int64_t k, int64_t l) {
-    const uint16_t bias = 512; // maps -512..512 -> 0..1024
-    uint64_t uh = static_cast<uint16_t>(std::clamp(h + bias, int64_t(0), int64_t(1024)));
-    uint64_t uk = static_cast<uint16_t>(std::clamp(k + bias, int64_t(0), int64_t(1024)));
-    uint64_t ul = static_cast<uint16_t>(std::clamp(l + bias, int64_t(0), int64_t(1024)));
-    return uh | (uk << 16) | (ul << 32);
-}
-
 struct HKLData {
     int64_t h ,k,l;
     double I = 0.0;