fix: iterate over SO headers instead of values during initialization

fix: ensure proper value assignment for exchange totals

See merge request naaice/iphreeqc!31

poet/CMakeLists.txt

@@ -2,6 +2,7 @@ set(POET_SOURCE_FILES
     src/Engine.cpp
     src/Runner.cpp 
     src/Knobs.cpp
+    src/SelectedOutputParser.cpp
     #Wrappers
     src/Wrapper/EquilibriumWrapper.cpp
     src/Wrapper/EquilibriumCompWrapper.cpp

poet/include/PhreeqcMatrix.hpp

@@ -7,6 +7,7 @@
 #include <vector>
 
 #include "PhreeqcKnobs.hpp"
+#include "PhreeqcSelectedOutputParser.hpp"
 
 class IPhreeqc;
 
@@ -170,7 +171,8 @@ public:
     EXCHANGE,
     KINETIC,
     EQUILIBRIUM,
-    SURFACE_COMPS
+    SURFACE_COMPS,
+    SELECTED_OUTPUT
   };
 
   struct element {
@@ -185,12 +187,17 @@ public:
       KINETICS,
       EQUILIBRIUM,
       SURACE_COMP,
-      SURFACE_CHARGE
+      SURFACE_CHARGE,
+      SELECTED_OUTPUT
     } type;
 
     std::string name;
   };
 
+  const PhreeqcSelectedOutputParser &getSelectedOutput() const {
+    return *_m_selected_output_parser;
+  }
+
   /**
    * @brief Get all found solution names.
    *
@@ -319,41 +326,51 @@ public:
    *
    * This function returns a string vector.
    *
-   * @return std::vector<std::string> Whole vector of names. Empty if no KINETICS
+   * @return std::vector<std::string> Whole vector of names. Empty if no
-   * is defined
+   * KINETICS is defined
    */
-   std::vector<std::string> getMatrixKinetics() const;
+  std::vector<std::string> getMatrixKinetics() const;
 
   /**
    * @brief Returns all column names of the Matrix pertaining to EQUILIBRIUM
    *
    * This function returns a string vector.
    *
-   * @return std::vector<std::string> Whole vector of names. Empty if no EQUILIBRIUM
+   * @return std::vector<std::string> Whole vector of names. Empty if no
-   * is defined
+   * EQUILIBRIUM is defined
    */
-   std::vector<std::string> getMatrixEquilibrium() const;
+  std::vector<std::string> getMatrixEquilibrium() const;
 
+  /*
 
-   /*
+  @brief Returns all column names of the Matrix pertaining to
+  quantities that must be transported
 
-   @brief Returns all column names of the Matrix pertaining to
+  @return std::vector<std::string> vector of names
-   quantities that must be transported
 
-   @return std::vector<std::string> vector of names
+  */
+  std::vector<std::string> getMatrixTransported() const;
 
+  /*
+
+  @brief Returns all column names of the Matrix pertaining to
+  quantities that must NOT be transported but have to be included in
+  the output
+
+  @return std::vector<std::string> vector of names
+  */
+  std::vector<std::string> getMatrixOutOnly() const;
+
+  /**
+   * @brief Returns all column names of the Matrix pertaining to
+   * quantities that are user defined in the SELECTED_OUTPUT or USER_PUNCH
+   * blocks of the Phreeqc input script.
+   *
+   * @return std::vector<std::string> vector of names
    */
-   std::vector<std::string> getMatrixTransported() const;
+  std::vector<std::string> getSelectedOutputNames() const {
-
+    return this->_m_selected_output_parser->getHeader();
-   /*
+  }
-
-   @brief Returns all column names of the Matrix pertaining to
-   quantities that must NOT be transported but have to be included in
-   the output
-   
-   @return std::vector<std::string> vector of names
-   */
-   std::vector<std::string> getMatrixOutOnly() const;
 
 private:
   std::map<int, std::vector<element>> _m_map;
@@ -367,6 +384,7 @@ private:
 
   std::shared_ptr<IPhreeqc> _m_pqc;
   std::shared_ptr<PhreeqcKnobs> _m_knobs;
+  std::shared_ptr<PhreeqcSelectedOutputParser> _m_selected_output_parser;
 
   std::string _m_database;
 

poet/include/PhreeqcSelectedOutputParser.hpp

@@ -0,0 +1,95 @@
+#include "IPhreeqc.hpp"
+#include <cstdint>
+
+/**
+ * @class PhreeqcSelectedOutputParser
+ * @brief Parses and manages the SELECTED_OUTPUT block from a PHREEQC input
+ * script.
+ *
+ * This class is responsible for extracting and handling the SELECTED_OUTPUT
+ * block from a PHREEQC input script. It provides methods to check if a
+ * SELECTED_OUTPUT block is present, retrieve its string representation, access
+ * the parsed header, and obtain output values for a specific cell.
+ *
+ * @note The class requires an instance of IPhreeqc to function.
+ */
+class PhreeqcSelectedOutputParser {
+public:
+  /**
+   * @brief Constructs a PhreeqcSelectedOutputParser object.
+   *
+   * Initializes the parser with a given IPhreeqc instance and an input script.
+   * The parser will use the provided PHREEQC instance to process the specified
+   * input script and extract selected output data.
+   *
+   * @param pqc_instance Pointer to an IPhreeqc instance used for PHREEQC
+   * calculations.
+   * @param input_script The PHREEQC input script to be processed.
+   */
+  PhreeqcSelectedOutputParser(IPhreeqc *pqc_instance,
+                              const std::string &input_script);
+
+  /**
+   * @brief Constructs a PhreeqcSelectedOutputParser by associating it with an
+   * existing IPhreeqc instance and initializing it using another
+   * PhreeqcSelectedOutputParser.
+   *
+   * This constructor allows creating a new parser that shares the IPhreeqc
+   * context and copies relevant state or configuration from an existing parser
+   * instance.
+   *
+   * @param pqc_instance Pointer to an IPhreeqc instance to be used by the
+   * parser.
+   * @param input_parser Reference to an existing PhreeqcSelectedOutputParser to
+   * initialize from.
+   */
+  PhreeqcSelectedOutputParser(IPhreeqc *pqc_instance,
+                              const PhreeqcSelectedOutputParser &input_parser);
+
+  /**
+   * @brief Checks if selected output is available.
+   *
+   * @return true if selected output is present, false otherwise.
+   */
+  bool hasSelectedOutput() const { return _m_has_selected_output; }
+
+  /**
+   * @brief Retrieves the string representation of the selected output block.
+   *
+   * @return A constant reference to the string containing the selected output
+   * block.
+   */
+  const std::string &getSelectedOutputBlockString() const {
+    return _m_selected_output_block_string;
+  }
+
+  /**
+   * @brief Retrieves the header row of the selected output.
+   *
+   * @return A vector of strings containing the column headings.
+   */
+  std::vector<std::string> getHeader() const { return _m_headings; }
+
+  /**
+   * @brief Retrieves the selected output values for a specified cell.
+   *
+   * This function returns a vector containing the output values associated with
+   * the given cell ID.
+   *
+   * @param cell_id The identifier of the Phreeqc cell for which to retrieve the
+   * output values.
+   * @return std::vector<double> A vector of output values corresponding to the
+   * specified cell.
+   */
+  std::vector<double> getValues(std::uint32_t cell_id) const;
+
+private:
+  void parseSelectedOutputBlock(const std::string &input_script);
+  void parseHeader();
+
+  bool _m_has_selected_output{false}; // true if selected output was defined
+  std::string _m_selected_output_block_string;
+
+  IPhreeqc *_m_pqc_instance;
+  std::vector<std::string> _m_headings;
+};

poet/src/Engine.cpp

@@ -1,6 +1,7 @@
 #include "PhreeqcEngine.hpp"
 #include <cstddef>
 #include <iomanip>
+#include <memory>
 #include <regex>
 #include <span>
 #include <sstream>
@@ -52,11 +53,14 @@ public:
   std::unique_ptr<KineticWrapper> kineticsWrapperPtr;
   std::unique_ptr<EquilibriumWrapper> equilibriumWrapperPtr;
   std::unique_ptr<SurfaceWrapper> surfaceWrapperPtr;
+  std::unique_ptr<PhreeqcSelectedOutputParser> _m_selected_output_parser;
 
   bool has_exchange = false;
   bool has_kinetics = false;
   bool has_equilibrium = false;
   bool has_surface = false;
+  bool has_selected_output = false;
+
   struct InitCell {
     std::vector<std::string> solutions;
     bool with_redox;
@@ -94,6 +98,10 @@ PhreeqcEngine::Impl::Impl(const PhreeqcMatrix &pqc_mat, const int cell_id) {
   const std::string pqc_string =
       replaceRawKeywordID(pqc_mat.getDumpStringsPQI(cell_id));
 
+  this->_m_selected_output_parser =
+      std::make_unique<PhreeqcSelectedOutputParser>(
+          this, pqc_mat.getSelectedOutput());
+
   this->RunString(pqc_string.c_str());
 
   InitCell cell = {pqc_mat.getSolutionNames(),
@@ -173,6 +181,9 @@ void PhreeqcEngine::Impl::init_wrappers(const InitCell &cell) {
 
     this->has_surface = true;
   }
+
+  this->has_selected_output =
+      this->_m_selected_output_parser->hasSelectedOutput();
 }
 
 void PhreeqcEngine::Impl::get_essential_values(std::span<double> &data) {
@@ -209,6 +220,20 @@ void PhreeqcEngine::Impl::get_essential_values(std::span<double> &data) {
     std::span<double> surf_span{
         data.subspan(offset, this->surfaceWrapperPtr->size())};
     this->surfaceWrapperPtr->get(surf_span);
+
+    offset += this->surfaceWrapperPtr->size();
+  }
+
+  if (this->has_selected_output) {
+    std::vector<double> selected_output_values =
+        this->_m_selected_output_parser->getValues(1);
+
+    std::span<double> sel_out_span{
+        data.subspan(offset, selected_output_values.size())};
+    std::copy(selected_output_values.begin(), selected_output_values.end(),
+              sel_out_span.begin());
+
+    offset += selected_output_values.size();
   }
 }
 

poet/src/PhreeqcMatrix/Access.cpp

@@ -85,8 +85,8 @@ PhreeqcMatrix::STLExport PhreeqcMatrix::get(VectorExportType type,
   }
 
   for (std::size_t component = 1;
-       component <=
+       component <= static_cast<std::size_t>(
-       static_cast<std::size_t>(PhreeqcMatrix::PhreeqcComponent::SURFACE_COMPS);
+                        PhreeqcMatrix::PhreeqcComponent::SELECTED_OUTPUT);
        component++) {
     std::vector<std::string> values;
     for (const auto &[id, elements] : _m_map) {
@@ -241,79 +241,75 @@ double PhreeqcMatrix::operator()(int cell_id, const std::string &name) const {
   return it->value;
 }
 
-
 // MDL
 std::vector<std::string> PhreeqcMatrix::getMatrixKinetics() const {
-    std::vector<std::string> names;
+  std::vector<std::string> names;
 
-    auto n = this->getIds().size();
+  auto n = this->getIds().size();
-    for (auto i = 0; i<n; ++i) {
+  for (auto i = 0; i < n; ++i) {
-	auto pqc_kinnames = this->getKineticsNames(i);
+    auto pqc_kinnames = this->getKineticsNames(i);
-	for (auto nam : pqc_kinnames ) {
+    for (auto nam : pqc_kinnames) {
-	    for (auto mat_name : this->get().names){
+      for (auto mat_name : this->get().names) {
-		if (mat_name.starts_with(nam)) {
+        if (mat_name.starts_with(nam)) {
-		    // check if we already have this mat_name
+          // check if we already have this mat_name
-		    if (std::find(names.begin(), names.end(), mat_name) == names.end()) {
+          if (std::find(names.begin(), names.end(), mat_name) == names.end()) {
-			names.push_back(mat_name);
+            names.push_back(mat_name);
-		    }
+          }
-		}
+        }
-	    }
+      }
-	}
     }
-    return names;
+  }
+  return names;
 }
 
-
 // MDL
 std::vector<std::string> PhreeqcMatrix::getMatrixEquilibrium() const {
 
-    std::vector<std::string> names;
+  std::vector<std::string> names;
-    std::vector<std::string> mat_names = this->get().names;
+  std::vector<std::string> mat_names = this->get().names;
-    auto n = this->getIds().size();
+  auto n = this->getIds().size();
-    for (auto i = 0; i<n; ++i) {
+  for (auto i = 0; i < n; ++i) {
-	auto pqc_eqnames = this->getEquilibriumNames(i);
+    auto pqc_eqnames = this->getEquilibriumNames(i);
-	for (auto nam : pqc_eqnames ) {
+    for (auto nam : pqc_eqnames) {
-	    for (auto mat_name : mat_names){
+      for (auto mat_name : mat_names) {
-		if (mat_name.starts_with(nam)) {
+        if (mat_name.starts_with(nam)) {
-		    // check if we already have this mat_name
+          // check if we already have this mat_name
-		    if (std::find(names.begin(), names.end(), mat_name) == names.end()) {
+          if (std::find(names.begin(), names.end(), mat_name) == names.end()) {
-			names.push_back(mat_name);
+            names.push_back(mat_name);
-		    }
+          }
-		}
+        }
-	    }
+      }
-	}
     }
-    return names;
+  }
+  return names;
 }
 
 // MDL
 std::vector<std::string> PhreeqcMatrix::getMatrixTransported() const {
-    std::vector<std::string> names;
+  std::vector<std::string> names;
 
-    const std::vector<std::string> to_remove = {
+  const std::vector<std::string> to_remove = {"tc", "patm", "SolVol", "pH",
-	"tc", "patm", "SolVol", "pH", "pe"
+                                              "pe"};
-    };
 
-    // sols contains all solutes; we must remove { tc, patm, SolVol, pH, pe }
+  // sols contains all solutes; we must remove { tc, patm, SolVol, pH, pe }
-    auto sols = this->getSolutionNames();
+  auto sols = this->getSolutionNames();
-    for (auto name : sols) {
+  for (auto name : sols) {
-	if (std::find(to_remove.begin(), to_remove.end(), name) == to_remove.end()) {
+    if (std::find(to_remove.begin(), to_remove.end(), name) ==
-	    names.push_back(name);
+        to_remove.end()) {
-	}
+      names.push_back(name);
     }
+  }
 
-    return names;
+  return names;
 }
 
 // MDL
 std::vector<std::string> PhreeqcMatrix::getMatrixOutOnly() const {
-    // MDL we must append here selected_output / user_punch
+  // MDL we must append here selected_output / user_punch
-    std::vector<std::string> defaultnames = {
+  std::vector<std::string> defaultnames = {"tc", "patm", "SolVol", "pH", "pe"};
-	"tc", "patm", "SolVol", "pH", "pe"
+  std::vector<std::string> ret;
-    };
+  for (auto nm : defaultnames) {
-    std::vector<std::string> ret;
+    ret.push_back(nm);
-    for (auto nm : defaultnames) {
+  }
-	ret.push_back(nm);
+  return ret;
-    }
-    return ret;
 }

poet/src/PhreeqcMatrix/Ctor.cpp

@@ -4,7 +4,6 @@
 
 #include <Phreeqc.h>
 #include <Solution.h>
-#include <cmath>
 #include <memory>
 #include <string>
 
@@ -16,6 +15,9 @@ PhreeqcMatrix::PhreeqcMatrix(const std::string &database,
   this->_m_pqc = std::make_shared<IPhreeqc>();
 
   this->_m_pqc->LoadDatabaseString(database.c_str());
+
+  this->_m_pqc->SetSelectedOutputStringOn(true);
+
   this->_m_pqc->RunString(input_script.c_str());
 
   if (this->_m_pqc->GetErrorStringLineCount() > 0) {
@@ -24,38 +26,12 @@ PhreeqcMatrix::PhreeqcMatrix(const std::string &database,
     throw std::runtime_error("Phreeqc script error");
   }
 
+  this->_m_selected_output_parser =
+      std::make_shared<PhreeqcSelectedOutputParser>(this->_m_pqc.get(),
+                                                    input_script);
+
   this->_m_knobs =
       std::make_shared<PhreeqcKnobs>(this->_m_pqc.get()->GetPhreeqcPtr());
 
   this->initialize();
 }
-
-// PhreeqcMatrix::PhreeqcMatrix(const PhreeqcMatrix &other)
-//     : _m_map(other._m_map), _m_internal_names(other._m_internal_names),
-//       _m_surface_primaries(other._m_surface_primaries), _m_pqc(other._m_pqc),
-//       _m_database(other._m_database) {}
-
-// PhreeqcMatrix::PhreeqcMatrix(PhreeqcMatrix &&other)
-//     : _m_map(other._m_map), _m_internal_names(other._m_internal_names),
-//       _m_surface_primaries(other._m_surface_primaries), _m_pqc(other._m_pqc),
-//       _m_database(other._m_database) {}
-
-// PhreeqcMatrix &PhreeqcMatrix::operator=(const PhreeqcMatrix &other) {
-//   _m_map = other._m_map;
-//   _m_internal_names = other._m_internal_names;
-//   _m_surface_primaries = other._m_surface_primaries;
-//   _m_pqc = other._m_pqc;
-//   _m_database = other._m_database;
-
-//   return *this;
-// }
-
-// PhreeqcMatrix &PhreeqcMatrix::operator=(PhreeqcMatrix &&other) {
-//   _m_map = other._m_map;
-//   _m_internal_names = other._m_internal_names;
-//   _m_surface_primaries = other._m_surface_primaries;
-//   _m_pqc = other._m_pqc;
-//   _m_database = other._m_database;
-
-//   return *this;
-// }

poet/src/PhreeqcMatrix/Init.cpp

@@ -12,6 +12,7 @@
 #include <cmath>
 #include <cstddef>
 #include <iterator>
+#include <limits>
 #include <map>
 #include <set>
 #include <string>
@@ -224,9 +225,23 @@ void PhreeqcMatrix::initialize() {
     if (id < 0) {
       continue;
     }
-    const auto &[elements, base_names] = create_vector_from_phreeqc(
+    auto [elements, base_names] = create_vector_from_phreeqc(
         phreeqc, id, solutions, this->_m_surface_primaries);
 
+    if (this->_m_selected_output_parser->hasSelectedOutput()) {
+      // Add selected output elements
+      std::vector<double> selected_output_values =
+          this->_m_selected_output_parser->getValues(id);
+
+      const auto &headers = this->_m_selected_output_parser->getHeader();
+
+      for (const auto &hdr_str : headers) {
+        elements.push_back(
+            {hdr_str, PhreeqcMatrix::PhreeqcComponent::SELECTED_OUTPUT, 0});
+        base_names.push_back(
+            {PhreeqcMatrix::base_names::Components::SELECTED_OUTPUT, hdr_str});
+      }
+    }
     _m_map[id] = elements;
     _m_internal_names[id] = base_names;
   }

poet/src/SelectedOutputParser.cpp

@@ -0,0 +1,170 @@
+#include "PhreeqcSelectedOutputParser.hpp"
+
+#include <limits>
+#include <regex>
+#include <sstream>
+
+PhreeqcSelectedOutputParser::PhreeqcSelectedOutputParser(
+    IPhreeqc *pqc_instance, const std::string &input_script)
+    : _m_pqc_instance(pqc_instance) {
+  if (!_m_pqc_instance->GetSelectedOutputStringOn()) {
+    throw std::runtime_error("Selected output string is not enabled.");
+  }
+
+  this->parseSelectedOutputBlock(input_script);
+
+  if (this->_m_has_selected_output) {
+    parseHeader();
+    if (this->_m_headings.size() != this->getValues(1).size()) {
+      throw std::runtime_error(
+          "Number of headings does not match number of values in selected "
+          "output.");
+    }
+  }
+}
+
+PhreeqcSelectedOutputParser::PhreeqcSelectedOutputParser(
+    IPhreeqc *pqc_instance, const PhreeqcSelectedOutputParser &input_parser)
+    : _m_pqc_instance(pqc_instance),
+      _m_has_selected_output(input_parser._m_has_selected_output),
+      _m_selected_output_block_string(
+          input_parser._m_selected_output_block_string),
+      _m_headings(input_parser._m_headings) {
+  if (_m_has_selected_output) {
+    this->_m_pqc_instance->SetSelectedOutputStringOn(true);
+    this->_m_pqc_instance->RunString(
+        this->_m_selected_output_block_string.c_str());
+
+    if (this->_m_pqc_instance->GetErrorStringLineCount() > 0) {
+      throw std::runtime_error("Error running selected output block!");
+    }
+  }
+}
+
+std::string getBlockByKeyword(const std::string &input_script,
+                              const std::string &&keyword) {
+  const std::regex keyword_regex("^" + keyword + "*$");
+  const std::regex block_regex(R"(^[A-Z]+.*$)");
+
+  bool block_found = false;
+  std::size_t block_start = 0;
+  std::size_t block_end = 0;
+  std::size_t current_pos = 0;
+
+  std::istringstream input_stream(input_script);
+
+  for (std::string line; std::getline(input_stream, line);
+       current_pos += line.length() + 1) {
+
+    // remove trailing whitespaces
+    std::size_t first_char_pos = line.find_first_not_of(" \t\r");
+
+    if (first_char_pos == std::string::npos) {
+      continue; // Skip empty lines
+    }
+
+    if (std::regex_search(line, keyword_regex)) {
+      block_start = current_pos;
+      block_found = true;
+      continue;
+    }
+
+    if (!block_found) {
+      continue;
+    }
+
+    if (!std::regex_search(
+            line.substr(first_char_pos, line.length() - first_char_pos),
+            block_regex)) {
+      continue; // Skip lines that do not start with a capitalized keyword
+    }
+
+    block_end = current_pos - 1; // End of KEYWORD block
+    break;
+  }
+
+  if (!block_found) {
+    return {""};
+  }
+
+  return std::string(input_script, block_start, block_end - block_start + 1);
+}
+
+void PhreeqcSelectedOutputParser::parseSelectedOutputBlock(
+    const std::string &input_script) {
+  std::string selected_output_block =
+      getBlockByKeyword(input_script, "SELECTED_OUTPUT");
+
+  std::string user_punch_block = getBlockByKeyword(input_script, "USER_PUNCH");
+
+  if (selected_output_block.empty() && user_punch_block.empty()) {
+    return;
+  }
+
+  if (selected_output_block.empty() && !user_punch_block.empty()) {
+    throw std::runtime_error(
+        "USER_PUNCH block found without a SELECTED_OUTPUT block.");
+  }
+
+  this->_m_has_selected_output = true;
+  this->_m_selected_output_block_string =
+      selected_output_block + user_punch_block;
+}
+
+void PhreeqcSelectedOutputParser::parseHeader() {
+  const std::string selected_output_string =
+      _m_pqc_instance->GetSelectedOutputString();
+
+  std::istringstream stream(selected_output_string);
+  std::string header_line;
+
+  if (!std::getline(stream, header_line)) {
+    throw std::runtime_error("No headings found in selected output string.");
+  }
+
+  std::istringstream header_stream(header_line);
+
+  for (std::string heading; std::getline(header_stream, heading, '\t');) {
+    std::size_t first_char_pos = heading.find_first_not_of(" ");
+    _m_headings.push_back(
+        heading.substr(first_char_pos, heading.length() - first_char_pos) +
+        "_SO");
+  }
+}
+
+std::vector<double>
+PhreeqcSelectedOutputParser::getValues(std::uint32_t cell_id) const {
+  if (!this->hasSelectedOutput()) {
+    return {}; // No selected output defined
+  }
+  this->_m_pqc_instance->SetCurrentSelectedOutputUserNumber(cell_id);
+
+  const std::string selected_output_string =
+      _m_pqc_instance->GetSelectedOutputString();
+
+  if (selected_output_string.empty()) {
+    throw std::runtime_error("Selected output string is empty.");
+  }
+
+  std::istringstream stream(selected_output_string);
+  std::string line, tmp_line;
+  std::vector<double> values;
+
+  while (std::getline(stream, tmp_line)) {
+    line = tmp_line;
+  }
+
+  std::istringstream line_stream(line);
+
+  for (std::string value; std::getline(line_stream, value, '\t');) {
+    try {
+      values.push_back(std::stod(value));
+    } catch (const std::invalid_argument &) {
+      values.push_back(
+          std::numeric_limits<double>::quiet_NaN()); // If conversion fails,
+                                                     // store NaN
+    }
+  }
+
+  return values;
+}

poet/src/Wrapper/ExchangeCompWrapper.cpp

@@ -8,6 +8,9 @@ ExchangeWrapper::ExchangeCompWrapper::ExchangeCompWrapper(cxxExchComp &comp)
 
 void ExchangeWrapper::ExchangeCompWrapper::get(
     std::span<LDBLE> &exchange) const {
+
+  std::size_t exch_index = this->NUM_NOT_TOTALS;
+
   exchange[0] = exch_comp.Get_totals().find(exch_comp.Get_formula())->second;
   exchange[1] = exch_comp.Get_charge_balance();
   exchange[2] = exch_comp.Get_la();
@@ -16,15 +19,16 @@ void ExchangeWrapper::ExchangeCompWrapper::get(
 
   for (const auto &[name, value] : exch_comp.Get_totals()) {
     if (name != exch_comp.Get_formula()) {
-      exchange[NUM_NOT_TOTALS +
+      exchange[exch_index++] = value;
-               std::distance(exch_comp.Get_totals().begin(),
-                             exch_comp.Get_totals().find(name))] = value;
     }
   }
 }
 
 void ExchangeWrapper::ExchangeCompWrapper::set(
     const std::span<LDBLE> &exchange) {
+
+  std::size_t exch_index = this->NUM_NOT_TOTALS;
+
   exch_comp.Get_totals().find(exch_comp.Get_formula())->second = exchange[0];
   exch_comp.Set_charge_balance(exchange[1]);
   exch_comp.Set_la(exchange[2]);
@@ -33,9 +37,7 @@ void ExchangeWrapper::ExchangeCompWrapper::set(
 
   for (auto &[name, value] : exch_comp.Get_totals()) {
     if (name != exch_comp.Get_formula()) {
-      value = exchange[NUM_NOT_TOTALS +
+      value = exchange[exch_index++];
-                       std::distance(exch_comp.Get_totals().begin(),
-                                     exch_comp.Get_totals().find(name))];
     }
   }
 }

poet/test/testGetters.cpp

@@ -1,4 +1,4 @@
-//  Time-stamp: "Last modified 2025-07-28 20:14:08 delucia"
+//  Time-stamp: "Last modified 2025-08-01 10:54:30 delucia"
 #include <iostream>
 #include <iomanip>
 #include <linux/limits.h>
@@ -96,6 +96,10 @@ int main(int argc, char *argv[]) {
     auto outonly = pqc_mat1.getMatrixOutOnly(); 
     std::cout << ":: pqc_mat1.getMatrixOutOnly(): \n";
     std::cout << outonly << "\n\n";
+
+    auto selout = pqc_mat1.getSelectedOutputNames(); 
+    std::cout << ":: pqc_mat1.getSelectedOutputNames(): \n";
+    std::cout << selout << "\n\n";
     return 0;
 }