generate and test different data

.gitignore

@@ -183,4 +183,4 @@ _deps
 
 # Blender files
 *.blend
-*.blend1
+*.blend1!/utk_experiments/utk/cmake-build-debug/

.idea/.name

@@ -1 +1 @@
-psa
+utk_tests

.idea/codeStyles/Project.xml

@@ -1,19 +0,0 @@
-<component name="ProjectCodeStyleConfiguration">
-  <code_scheme name="Project" version="173">
-    <Objective-C>
-      <option name="INDENT_NAMESPACE_MEMBERS" value="2" />
-      <option name="INDENT_C_STRUCT_MEMBERS" value="2" />
-      <option name="INDENT_CLASS_MEMBERS" value="2" />
-      <option name="INDENT_INSIDE_CODE_BLOCK" value="2" />
-    </Objective-C>
-    <clangFormatSettings>
-      <option name="ENABLED" value="true" />
-    </clangFormatSettings>
-    <codeStyleSettings language="ObjectiveC">
-      <indentOptions>
-        <option name="INDENT_SIZE" value="2" />
-        <option name="TAB_SIZE" value="2" />
-      </indentOptions>
-    </codeStyleSettings>
-  </code_scheme>
-</component>

.idea/misc.xml

@@ -3,7 +3,12 @@
   <component name="CMakePythonSetting">
     <option name="pythonIntegrationState" value="YES" />
   </component>
-  <component name="CMakeWorkspace" PROJECT_DIR="$PROJECT_DIR$/utk_experiments/psa">
+  <component name="CMakeWorkspace" PROJECT_DIR="$PROJECT_DIR$/utk_experiments">
     <contentRoot DIR="$PROJECT_DIR$" />
   </component>
+  <component name="CidrRootsConfiguration">
+    <excludeRoots>
+      <file path="$PROJECT_DIR$/utk_experiments/utk/cmake-build-debug" />
+    </excludeRoots>
+  </component>
 </project>

.idea/vcs.xml

@@ -4,8 +4,5 @@
     <mapping directory="" vcs="Git" />
     <mapping directory="$PROJECT_DIR$/utk_experiments/psa" vcs="Git" />
     <mapping directory="$PROJECT_DIR$/utk_experiments/utk" vcs="Git" />
-    <mapping directory="$PROJECT_DIR$/utk_experiments/utk/cmake-build-debug/_deps/cli11-src" vcs="Git" />
-    <mapping directory="$PROJECT_DIR$/utk_experiments/utk/cmake-build-debug/_deps/semidiscrete_ot_2d-src" vcs="Git" />
-    <mapping directory="$PROJECT_DIR$/utk_experiments/utk/cmake-build-debug/_deps/spdlog-src" vcs="Git" />
   </component>
 </project>

utk_experiments/main.cpp

@@ -1,4 +1,5 @@
 #include "utk/metrics/PCF.hpp"
+#include "utk/metrics/RDF_Heck.hpp"
 #include <utk/metrics/RadialSpectrum.hpp>
 #include <utk/samplers/SamplerStep.hpp>
 #include <utk/utils/Pointset.hpp>
@@ -57,6 +58,28 @@ void writeRadspecToFile(const std::string &filename,
   }
 }
 
+template <typename T>
+void writeRDFtoFile(const std::string &filename,
+                        std::pair<std::vector<T>, std::vector<int32_t>> radspec) {
+    std::ofstream file;
+    file.open(filename);
+
+    auto xs = radspec.first;
+    auto ys = radspec.second;
+
+    if (xs.size() != ys.size()) {
+        std::cerr << "Dimensions of radial spactrum are unequal: xDim: "
+                  << xs.size() << " yDim: " << ys.size() << std::endl;
+        std::terminate();
+    }
+
+    for (int i = 0; i < xs.size(); ++i) {
+        file << std::setprecision(std::numeric_limits<long double>::digits10 + 2)
+             << std::fixed;
+        file << xs[i] << ", " << ys[i] << std::endl;
+    }
+}
+
 int main() {
 
   // load Points from file and generate metrics
@@ -75,10 +98,10 @@ int main() {
 
   for (float i = 0.015625f; i <= 0.5f; i += 0.015625f) {
     // PCF
-    std::cout << "Calculating PCF with " << NBINS << " bins for max radius " << i << "…" << std::endl;
+    std::cout << "Calculating RDF with " << NBINS << " bins for max radius " << i << "…" << std::endl;
-    auto pcf = utk::PCF{true, 0.01, i, NBINS, 0.001}.compute(pointView);
+    auto rdf = utk::RDF{true, NBINS, i}.compute(pointView);
 
-    writePCFToFile("pcffiles/pcf_" + std::to_string(i) + ".txt", pcf);
+    writeRDFtoFile("rdffiles/rdf_" + std::to_string(i) + ".txt", rdf);
   }
 
   // FFT based spectrum

utk_experiments/utk

@@ -1 +1 @@
-Subproject commit a12c408ddac03425444c857a725572bfe6fa4837
+Subproject commit 3a248e347abe6c377a0e87a9434fcec2782a6545