From 521937a52766ecbb2332e66cd1852f0b20d4701d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Max=20L=C3=BCbke?= <mluebke@uni-potsdam.de>
Date: Tue, 17 Dec 2024 10:08:58 +0100
Subject: [PATCH] refactor: streamline WorkPackage constructor and improve
 DHT_Wrapper::fillDHT logic

---
 src/Chemistry/ChemistryDefs.hpp               |  7 +-
 src/Chemistry/SurrogateModels/DHT_Wrapper.cpp | 71 ++++++++++---------
 2 files changed, 38 insertions(+), 40 deletions(-)

diff --git a/src/Chemistry/ChemistryDefs.hpp b/src/Chemistry/ChemistryDefs.hpp
index cc0aa5232..655eaf2d5 100644
--- a/src/Chemistry/ChemistryDefs.hpp
+++ b/src/Chemistry/ChemistryDefs.hpp
@@ -14,10 +14,7 @@ struct WorkPackage {
   std::vector<std::vector<double>> output;
   std::vector<std::uint8_t> mapping;
 
-  WorkPackage(std::size_t _size) : size(_size) {
-    input.resize(size);
-    output.resize(size);
-    mapping.resize(size, CHEM_PQC);
-  }
+  WorkPackage(std::size_t _size)
+      : size(_size), input(size), output(size), mapping(size, CHEM_PQC) {}
 };
 } // namespace poet
\ No newline at end of file
diff --git a/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp b/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp
index 0d9d2d2f6..4aa697e3e 100644
--- a/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp
+++ b/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp
@@ -129,42 +129,43 @@ void DHT_Wrapper::fillDHT(const WorkPackage &work_package) {
   dht_results.filledDHT = std::vector<bool>(length, false);
   for (int i = 0; i < length; i++) {
     // If true grid cell was simulated, needs to be inserted into dht
-    if (work_package.mapping[i] == CHEM_PQC) {
-
-      // check if calcite or dolomite is absent and present, resp.n and vice
-      // versa in input/output. If this is the case -> Do not write to DHT!
-      // HACK: hardcoded, should be fixed!
-      if (hooks.dht_fill.isValid()) {
-        NamedVector<double> old_values(output_names, work_package.input[i]);
-        NamedVector<double> new_values(output_names, work_package.output[i]);
-
-        if (hooks.dht_fill(old_values, new_values)) {
-          continue;
-        }
-      }
-
-      uint32_t proc, index;
-      auto &key = dht_results.keys[i];
-      const auto data =
-          (with_interp ? outputToInputAndRates(work_package.input[i],
-                                               work_package.output[i])
-                       : work_package.output[i]);
-      // void *data = (void *)&(work_package[i * this->data_count]);
-      // fuzz data (round, logarithm etc.)
-
-      // insert simulated data with fuzzed key into DHT
-      int res = DHT_write(this->dht_object, key.data(),
-                          const_cast<double *>(data.data()), &proc, &index);
-
-      dht_results.locations[i] = {proc, index};
-
-      // if data was successfully written ...
-      if ((res != DHT_SUCCESS) && (res == DHT_WRITE_SUCCESS_WITH_EVICTION)) {
-        dht_evictions++;
-      }
-
-      dht_results.filledDHT[i] = true;
+    if (work_package.mapping[i] != CHEM_PQC) {
+      continue;
     }
+
+    // check if calcite or dolomite is absent and present, resp.n and vice
+    // versa in input/output. If this is the case -> Do not write to DHT!
+    // HACK: hardcoded, should be fixed!
+    if (hooks.dht_fill.isValid()) {
+      NamedVector<double> old_values(output_names, work_package.input[i]);
+      NamedVector<double> new_values(output_names, work_package.output[i]);
+
+      if (hooks.dht_fill(old_values, new_values)) {
+        continue;
+      }
+    }
+
+    uint32_t proc, index;
+    auto &key = dht_results.keys[i];
+    const auto data =
+        (with_interp ? outputToInputAndRates(work_package.input[i],
+                                             work_package.output[i])
+                     : work_package.output[i]);
+    // void *data = (void *)&(work_package[i * this->data_count]);
+    // fuzz data (round, logarithm etc.)
+
+    // insert simulated data with fuzzed key into DHT
+    int res = DHT_write(this->dht_object, key.data(),
+                        const_cast<double *>(data.data()), &proc, &index);
+
+    dht_results.locations[i] = {proc, index};
+
+    // if data was successfully written ...
+    if ((res != DHT_SUCCESS) && (res == DHT_WRITE_SUCCESS_WITH_EVICTION)) {
+      dht_evictions++;
+    }
+
+    dht_results.filledDHT[i] = true;
   }
 }