Bin count in ProbabilityEvolution

PKua007 · Oct 13, 2023 · 9549a38 · 9549a38
1 parent a0a79f3
commit 9549a38
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Showing 4 changed files with 27 additions and 14 deletions.
diff --git a/src/core/observables/correlation/ProbabilityEvolution.cpp b/src/core/observables/correlation/ProbabilityEvolution.cpp
@@ -9,11 +9,12 @@ ProbabilityEvolution::ProbabilityEvolution(double maxDistance, std::size_t numDi
                                            std::shared_ptr<PairEnumerator> pairEnumerator,
                                            std::pair<double, double> functionRange,
                                            std::size_t numFunctionBins, std::shared_ptr<CorrelationFunction> function,
-                                           Normalization normalization, std::size_t numThreads)
+                                           Normalization normalization, bool printCount, std::size_t numThreads)
         : PairConsumer(numThreads), maxDistance{maxDistance}, functionRange{functionRange},
           histogramBuilder({0, functionRange.first}, {maxDistance, functionRange.second},
                            {numDistanceBins, numFunctionBins}, numThreads),
-          pairEnumerator{std::move(pairEnumerator)}, function{std::move(function)}, normalization{normalization}
+          pairEnumerator{std::move(pairEnumerator)}, function{std::move(function)}, normalization{normalization},
+          printCount{printCount}
 {
     Expects(maxDistance > 0);
 }
@@ -29,8 +30,12 @@ void ProbabilityEvolution::print(std::ostream &out) const {
     Histogram2D histogram = this->histogramBuilder.dumpHistogram(ReductionMethod::SUM);
     this->renormalizeHistogram(histogram);
 
-    for (auto [xy, z, count] : histogram.dumpValues())
-        out << xy[0] << " " << xy[1] << " " << z << std::endl;
+    for (auto [xy, z, count] : histogram.dumpValues()) {
+        out << xy[0] << " " << xy[1] << " " << z;
+        if (this->printCount)
+            out << " " << count;
+        out << std::endl;
+    }
 }
 
 void ProbabilityEvolution::clear() {

diff --git a/src/core/observables/correlation/ProbabilityEvolution.h b/src/core/observables/correlation/ProbabilityEvolution.h
@@ -49,6 +49,7 @@ class ProbabilityEvolution : public BulkObservable, public PairConsumer {
     std::shared_ptr<PairEnumerator> pairEnumerator;
     std::shared_ptr<CorrelationFunction> function;
     Normalization normalization{};
+    bool printCount{};
 
     void renormalizeHistogram(Histogram2D &histogram) const;
     void consumePair(const Packing &packing, const std::pair<std::size_t, std::size_t> &idxPair,
@@ -64,30 +65,34 @@ class ProbabilityEvolution : public BulkObservable, public PairConsumer {
      * @param numFunctionBins number of bins for the CorrelationFunction values
      * @param function the CorrelationFunctions to compute
      * @param normalization type of normalization
+     * @param printCount if @a true, raw bin count will be printed in addition to function values
      * @param numThreads number of threads used to generate the histogram. If 0, all available threads will be used
      */
     ProbabilityEvolution(double maxDistance, std::size_t numDistanceBins,
                          std::shared_ptr<PairEnumerator> pairEnumerator, std::pair<double, double> functionRange,
                          std::size_t numFunctionBins, std::shared_ptr<CorrelationFunction> function,
-                         Normalization normalization = Normalization::PDF, std::size_t numThreads = 1);
+                         Normalization normalization = Normalization::PDF, bool printCount = false,
+                         std::size_t numThreads = 1);
 
     void addSnapshot(const Packing &packing, double temperature, double pressure,
                      const ShapeTraits &shapeTraits) override;
 
     /**
-     * @brief Output the histogram.
+     * @brief Outputs the histogram.
      * @details The format is
      * @code
-     * [distance 1] [function value 1] [probability/count 1,1]
+     * [distance 1] [function value 1] [probability/count 1,1] [raw count 1,1]
      * ...
-     * [distance 1] [function value N] [probability/count 1,N]
+     * [distance 1] [function value N] [probability/count 1,N] [raw count 1,N]
      *
      *   ...
      *
-     * [distance M] [function value 1] [probability/count M,1]
+     * [distance M] [function value 1] [probability/count M,1] [raw count M,1]
      * ...
-     * [distance M] [function value N] [probability/count M,N]
+     * [distance M] [function value N] [probability/count M,N] [raw count M,N]
      * @endcode
+     *
+     * The last column is outputted only if @a printCount was set @a true.
      */
     void print(std::ostream &out) const override;
 

diff --git a/src/frontend/matchers/ObservablesMatcher.cpp b/src/frontend/matchers/ObservablesMatcher.cpp
@@ -449,7 +449,8 @@ namespace {
                         {"fun_range", functionRange},
                         {"n_bins_fun", nBins},
                         {"function", correlationFunction},
-                        {"normalization", normalization, "None"}})
+                        {"normalization", normalization, "None"},
+                        {"print_count", MatcherBoolean{}, "False"}})
             .mapTo([maxThreads](const DataclassData &probEvolution) -> std::shared_ptr<BulkObservable> {
                 auto maxR = probEvolution["max_r"].as<double>();
                 auto nBinsR = probEvolution["n_bins_r"].as<std::size_t>();
@@ -458,8 +459,10 @@ namespace {
                 auto nBinsFun = probEvolution["n_bins_fun"].as<std::size_t>();
                 auto function = probEvolution["function"].as<std::shared_ptr<CorrelationFunction>>();
                 auto normalization = probEvolution["normalization"].as<Normalization>();
+                auto printCount = probEvolution["print_count"].as<bool>();
+
                 return std::make_shared<ProbabilityEvolution>(
-                    maxR, nBinsR, binning, funRange, nBinsFun, function, normalization, maxThreads
+                    maxR, nBinsR, binning, funRange, nBinsFun, function, normalization, printCount, maxThreads
                 );
             });
     }

diff --git a/test/unit_tests/core/observables/ProbabilityEvolutionTest.cpp b/test/unit_tests/core/observables/ProbabilityEvolutionTest.cpp
@@ -83,7 +83,7 @@ TEST_CASE("ProbabilityEvolution") {
     }
 
     SECTION("normalization: PDF") {
-        ProbabilityEvolution evolution(2, 2, enumerator, {0, 2}, 2, function, Normalization::PDF);
+        ProbabilityEvolution evolution(2, 2, enumerator, {0, 2}, 2, function, Normalization::PDF, false);
         evolution.addSnapshot(packing, 1, 1, traits);
         evolution.addSnapshot(packing, 1, 1, traits);
 
@@ -93,7 +93,7 @@ TEST_CASE("ProbabilityEvolution") {
     }
 
     SECTION("normalization: UNIT") {
-        ProbabilityEvolution evolution(2, 2, enumerator, {0, 2}, 2, function, Normalization::UNIT);
+        ProbabilityEvolution evolution(2, 2, enumerator, {0, 2}, 2, function, Normalization::UNIT, false);
         evolution.addSnapshot(packing, 1, 1, traits);
         evolution.addSnapshot(packing, 1, 1, traits);