Adding LUT stuff.

Author: trisyoungs

src/modules/gr/functions.cpp

@@ -29,13 +29,15 @@ bool GRModule::calculateGRTestSerial(Configuration *cfg)
     // Calculate radial distribution functions with a simple double loop, in serial
     const auto *box = cfg->box();
 
-    dissolve::for_each_pair(
-        ParallelPolicies::seq, cfg->atoms(),
-        [&, box](auto i, auto &ii, auto j, auto &jj)
-        {
-            if (&ii != &jj)
-                histograms_->fullHistogram(ii.localTypeIndex(), jj.localTypeIndex()).bin(box->minimumDistance(ii.r(), jj.r()));
-        });
+    auto lut = histograms_->fullHistograms().lookUpTable(cfg->atomTypePopulations())
+
+                   dissolve::for_each_pair(ParallelPolicies::seq, cfg->atoms(),
+                                           [&, box](auto i, auto &ii, auto j, auto &jj)
+                                           {
+                                               if (&ii != &jj)
+                                                   histograms_->fullHistogram(ii.localTypeIndex(), jj.localTypeIndex())
+                                                       .bin(box->minimumDistance(ii.r(), jj.r()));
+                                           });
 
     return true;
 }

src/templates/doubleKeyedMap.h

@@ -115,4 +115,24 @@ template <typename ValueClass> class DoubleKeyedMap
     const std::map<std::string, ValueClass> &map() const { return data_; }
     // Return number of data in map
     int size() const { return data_.size(); }
+
+    /*
+     * Look-Up Table
+     */
+    public:
+    // Return look-up table mapping element indices in the supplied vector to corresponding map entries
+    template <std::ranges::range Range, class Lam>
+    Array2D<typename std::map<std::string, ValueClass>::iterator> lookUpTable(Range keyedObjects, Lam keyGetter)
+    {
+        Array2D<typename std::map<std::string, ValueClass>::iterator> result;
+        auto nElements = keyedObjects.size();
+        result.initialise(nElements, nElements, mirroredAreEquivalent_);
+        dissolve::for_each_pair(
+            ParallelPolicies::seq, keyedObjects,
+            [&](int i, const auto &itemI, int j, const auto &itemJ) {
+                result[{i, j}] = find(keyGetter(itemI), keyGetter(itemJ));
+            },
+            mirroredAreEquivalent_);
+        return result;
+    }
 };