Merge branch 'ml/remove-cpp20-api' into 'poet'

Improve interoperability with exclusive Cpp language features

See merge request naaice/iphreeqc!9

CMakeLists.txt

@@ -393,6 +393,7 @@ if (BUILD_CLR_LIBS)
 endif()
 
 add_subdirectory(poet)
+add_subdirectory(app)
 
 include (CTest)
 

app/CMakeLists.txt

@@ -0,0 +1,25 @@
+## Time-stamp: "Last modified 2024-08-26 17:42:18 delucia"
+
+add_executable(ipqMain 
+    ipqMain.cpp
+  )
+add_executable(ipqEngine 
+    ipqEngine.cpp
+  )
+
+# add_library(IPhreeqcPOET ${PQC_POET_SRC})
+##target_link_libraries(IPhreeqcPOET PUBLIC IPhreeqc)
+
+target_include_directories(IPhreeqcPOET PUBLIC
+    $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>
+    $<INSTALL_INTERFACE:include>
+    PRIVATE src)
+
+
+target_link_libraries(ipqMain 
+    IPhreeqcPOET
+)
+
+target_link_libraries(ipqEngine 
+    IPhreeqcPOET
+)

app/ipqEngine.cpp

@@ -0,0 +1,140 @@
+#include <algorithm>
+#include <cstddef>
+#include <cstdio>
+#include <iomanip>
+#include <linux/limits.h>
+#include <stdlib.h>
+#include <string>
+#include <unistd.h>
+#include <vector>
+#include <wordexp.h>
+
+#include "POETInit.hpp"
+#include "PhreeqcEngine.hpp"
+#include "PhreeqcInit.hpp"
+
+
+static std::string readFile(const std::string &path) {
+  std::string string_rpath(PATH_MAX, '\0');
+
+  if (realpath(path.c_str(), string_rpath.data()) == nullptr) {
+    throw std::runtime_error("Failed to resolve the realpath to file " + path);
+  }
+
+  std::ifstream file(string_rpath);
+
+  if (!file.is_open()) {
+    throw std::runtime_error("Failed to open file: " + path);
+  }
+
+  std::stringstream buffer;
+  buffer << file.rdbuf();
+
+  return buffer.str();
+}
+
+void printVectorsAsTable(const std::vector<std::string> &names,
+                         const std::vector<double> &values) {
+  if (names.size() != values.size()) {
+    std::cerr << "Error: Vectors are not of the same length." << std::endl;
+    return;
+  }
+
+  std::cout << std::left << std::setw(20) << "Array Index" << std::setw(20)
+            << "Name" << std::setw(20) << "Value" << std::endl;
+  std::cout << std::string(40, '-') << std::endl;
+
+  for (std::size_t i = 0; i < names.size(); ++i) {
+    std::cout << std::left << std::setw(20) << std::to_string(i)
+              << std::setw(20) << names[i] << std::setw(20) << values[i]
+              << std::endl;
+  }
+}
+
+template <class T> void printVector(const std::vector<T> &vec) {
+  for (const auto &elem : vec) {
+    std::cout << elem << " ";
+  }
+  std::cout << std::endl;
+}
+
+
+
+static std::string TestInput = R"(SOLUTION 1
+  units mol/kgw
+  temp 25
+  Ca 0.1
+  Mg 0.1
+  Cl 0.5 charge
+  Na 0.1
+  PURE 1
+  Calcite  0.0 1
+  Dolomite 0.0 0
+  ## RUN_CELLS
+  ##  -cells 1
+  END)";
+
+
+int main(int argc, char *argv[]) {
+
+  if (argc < 2) {
+    std::cout << "PHREEQC database needed as argument" << std::endl;
+    return 1;
+  }
+
+  const std::string &database = argv[1];
+  wordexp_t exp_result;
+
+  // std::cout << "Reading script from file " << script << " using database "
+  //           << database << std::endl;
+
+  // expand the script and database path
+  // const std::string read_script = readFile(script);
+  const std::string read_database = readFile(database);
+
+  // initialize the module instance "ipqcmod"
+  PhreeqcInit ipqcmod(read_database, TestInput);
+
+  // allocate tabular data
+  PhreeqcInit::PhreeqcMat pqc_mat = ipqcmod.getPhreeqcMat();
+
+  // for (std::size_t i = 0; i < nrows; ++i) {
+  auto pure_names = ipqcmod.getEquilibriumNames(pqc_mat.ids[0]);
+  auto totals_names = ipqcmod.getSolutionNames(pqc_mat.ids[0]);
+
+  POETConfig MyConfig;
+  MyConfig.database = read_database;
+  MyConfig.input_script = TestInput;
+  MyConfig.cell = POETInitCell{
+      // H, O and charge need to be removed. I'm not sure why I did it this way.
+      std::vector<std::string>(totals_names.begin() + 3, totals_names.end()),
+      {},
+      {},
+      {},
+      pure_names,
+      {},
+      {}};
+
+  std::vector<std::string> full_names = {"ID"};
+  full_names.insert(full_names.end(), pqc_mat.names.begin(),
+                    pqc_mat.names.end());
+
+  PhreeqcEngine MyEngine(MyConfig);
+  std::vector<double> NewInp = pqc_mat.values[0];
+  NewInp.insert(NewInp.begin(), 1);
+
+  std::cout << "Before running the cell:\n";
+  printVectorsAsTable(full_names, NewInp);
+
+  // std::for_each(NewInp.begin()+3, NewInp.end(),
+  //               [](double a) { return a * 0.8;});
+
+  NewInp[5] += 0.2; // Cl
+  NewInp[7] += 0.2; // Na
+  MyEngine.runCell(NewInp, 200);
+
+  std::cout << "\n\nAfter running the cell:\n";
+  printVectorsAsTable(full_names, NewInp);
+
+  return 0;
+}

app/ipqMain.cpp

@@ -0,0 +1,92 @@
+//  Time-stamp: "Last modified 2024-08-27 09:00:18 delucia"
+#include <cstddef>
+#include <linux/limits.h>
+#include <stdlib.h>
+#include <string>
+#include <unistd.h>
+#include <vector>
+#include <wordexp.h>
+
+#include "POETInit.hpp"
+#include "PhreeqcEngine.hpp"
+#include "PhreeqcInit.hpp"
+
+static std::string readFile(const std::string &path) {
+  std::string string_rpath(PATH_MAX, '\0');
+
+  if (realpath(path.c_str(), string_rpath.data()) == nullptr) {
+    throw std::runtime_error("Failed to resolve the realpath to file " + path);
+  }
+
+  std::ifstream file(string_rpath);
+
+  if (!file.is_open()) {
+    throw std::runtime_error("Failed to open file: " + path);
+  }
+
+  std::stringstream buffer;
+  buffer << file.rdbuf();
+
+  return buffer.str();
+}
+
+int main(int argc, char *argv[]) {
+
+  const std::string &script = argv[1];
+  const std::string &database = argv[2];
+  // wordexp_t exp_result;
+
+  std::cout << "Reading script from file " << script << " using database "
+            << database << std::endl;
+
+  // expand the script and database path
+  const std::string read_script = readFile(script);
+  const std::string read_database = readFile(database);
+
+  // initialize the module instance "ipqcmod"
+  PhreeqcInit ipqcmod(read_database, read_script);
+
+  // allocate tabular data
+  PhreeqcInit::PhreeqcMat pqc_mat = ipqcmod.getPhreeqcMat();
+
+  const std::size_t ncols = pqc_mat.names.size();
+  const std::size_t nrows = pqc_mat.values.size();
+
+  std::cout << "Script contains " << nrows << " rows and " << ncols
+            << " columns" << std::endl;
+
+  // pqc_mat.names.insert(pqc_mat.names.begin(), "ID");
+
+  // Rcpp::NumericMatrix mat(nrows, ncols + 1);
+
+  std::cout << std::endl << "Number of CELLS/SOLUTIONS: " << nrows << std::endl;
+
+  for (std::size_t i = 0; i < nrows; ++i) {
+    auto pure_names = ipqcmod.getEquilibriumNames(pqc_mat.ids[i]);
+    auto totals_names = ipqcmod.getSolutionNames(pqc_mat.ids[i]);
+
+    std::cout << std::endl << "SOL " << pqc_mat.ids[i] << " - Pure phases : ";
+    for (std::size_t j = 0; j < pure_names.size(); j++) {
+      std::cout << pure_names[j] << ", ";
+    }
+
+    std::cout << std::endl << "SOL " << pqc_mat.ids[i] << " - Total concs: ";
+    for (std::size_t j = 0; j < totals_names.size(); j++) {
+      std::cout << totals_names[j] << ", ";
+    }
+    std::cout << std::endl;
+  }
+
+  // alternatively, use the pqc_mat object
+  std::cout << std::endl << "Total pqc_mat: " << std::endl;
+  for (std::size_t i = 0; i < nrows; ++i) {
+    std::cout << "ID: " << pqc_mat.ids[i] << " - ";
+    for (std::size_t j = 0; j < ncols; ++j) {
+      std::cout << pqc_mat.names[j] << ": " << pqc_mat.values[i][j] << ", ";
+    }
+    std::cout << std::endl;
+  }
+  std::cout << std::endl;
+
+  return 0;
+}

app/testEngine.pqi

@@ -0,0 +1,13 @@
+SOLUTION 1
+units mol/kgw
+temp 25
+Ca 0.1
+Mg 0.1
+Cl 0.5 charge
+Na 0.1
+PURE 1
+Calcite  0.0 1
+Dolomite 0.0 0
+## RUN_CELLS
+##  -cells 1
+END 

poet/CMakeLists.txt

@@ -9,4 +9,4 @@ target_include_directories(IPhreeqcPOET PUBLIC
     PRIVATE src)
 
 # Set C++23 standard
-target_compile_features(IPhreeqcPOET PUBLIC cxx_std_23)
+target_compile_features(IPhreeqcPOET PUBLIC cxx_std_20)

poet/include/PhreeqcEngine.hpp

@@ -1,49 +1,35 @@
-
 #pragma once
 
-#include "EquilibriumWrapper.hpp"
-#include "ExchangeWrapper.hpp"
-#include "KineticWrapper.hpp"
 #include "POETInit.hpp"
-#include "SolutionWrapper.hpp"
-#include "SurfaceWrapper.hpp"
 
-#include <IPhreeqc.hpp>
-
-#include <Exchange.h>
-#include <PPassemblage.h>
-#include <Phreeqc.h>
-#include <Solution.h>
-#include <Surface.h>
-#include <cstddef>
-#include <cxxKinetics.h>
 #include <memory>
-#include <span>
-#include <string>
 #include <vector>
 
 /**
  * @brief Class for running Phreeqc wrappped in POET
  *
- * Direct interface to Phreeqc, without utilizing *_MODIFY keywords/scripts to
+ * Direct interface to Phreeqc, without utilizing *_MODIFY keywords/scripts
+ to
  * set new values. Use with already initialized Phreeqc config.
  *
  */
-class PhreeqcEngine : public IPhreeqc {
+class PhreeqcEngine {
 public:
   /**
    * @brief Construct a new Phreeqc Engine object
    *
-   * Construct a new Phreeqc Engine object by previously initialized POETConfig.
+   * Construct a new Phreeqc Engine object by previously initialized
+   POETConfig.
    *
    * @param config Holds the configuration for the Phreeqc engine.
    */
-  PhreeqcEngine(const POETConfig &config) : IPhreeqc() {
-    this->LoadDatabaseString(config.database.c_str());
-    this->RunString(config.input_script.c_str());
+  PhreeqcEngine(const POETConfig &config);
 
-    this->init_wrappers(config.cell);
-  }
+  /**
+   * @brief Destroy the Phreeqc Engine object
+   *
+   */
+  ~PhreeqcEngine();
 
   /**
    * @brief Siimulate a cell for a given time step
@@ -56,42 +42,6 @@ public:
   void runCell(std::vector<double> &cell_values, double time_step);
 
 private:
-  void init_wrappers(const POETInitCell &cell);
-  void run(double time_step);
-
-  cxxSolution *Get_solution(std::size_t n) {
-    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_solution_map(), n);
-  }
-
-  cxxExchange *Get_exchange(std::size_t n) {
-    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_exchange_map(), n);
-  }
-
-  cxxKinetics *Get_kinetic(std::size_t n) {
-    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_kinetics_map(), n);
-  }
-
-  cxxPPassemblage *Get_equilibrium(std::size_t n) {
-    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_pp_assemblage_map(),
-                               n);
-  }
-
-  cxxSurface *Get_surface(std::size_t n) {
-    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_surface_map(), n);
-  }
-
-  void get_essential_values(std::span<double> &data);
-
-  void set_essential_values(const std::span<double> &data);
-
-  std::unique_ptr<SolutionWrapper> solutionWrapperPtr;
-  std::unique_ptr<ExchangeWrapper> exchangeWrapperPtr;
-  std::unique_ptr<KineticWrapper> kineticsWrapperPtr;
-  std::unique_ptr<EquilibriumWrapper> equilibriumWrapperPtr;
-  std::unique_ptr<SurfaceWrapper> surfaceWrapperPtr;
-
-  bool has_exchange = false;
-  bool has_kinetics = false;
-  bool has_equilibrium = false;
-  bool has_surface = false;
+  class Impl;
+  std::unique_ptr<Impl> impl;
 };

poet/include/PhreeqcInit.hpp

@@ -102,7 +102,7 @@ public:
    * cell. Empty if no exchange is defined.
    */
   std::vector<std::string> getExchanger(int id) {
-    if (this->exchanger.contains(id)) {
+    if (contains_id(this->exchanger, id)) {
       return this->exchanger[id];
     }
 
@@ -117,7 +117,7 @@ public:
    * cell. Empty if no kinetics are defined.
    */
   std::vector<std::string> getKineticsNames(int id) {
-    if (this->kinetics.contains(id)) {
+    if (contains_id(this->kinetics, id)) {
       return this->kinetics[id];
     }
 
@@ -132,7 +132,7 @@ public:
    * cell. Empty if no equilibrium is defined.
    */
   std::vector<std::string> getEquilibriumNames(int id) {
-    if (this->equilibrium.contains(id)) {
+    if (contains_id(this->equilibrium, id)) {
       return this->equilibrium[id];
     }
 
@@ -147,7 +147,7 @@ public:
    * for the cell. Empty if no surface is defined.
    */
   std::vector<std::string> getSurfaceCompNames(int id) {
-    if (this->surface_comps.contains(id)) {
+    if (contains_id(this->surface_comps, id)) {
       return this->surface_comps[id];
     }
 
@@ -162,7 +162,7 @@ public:
    * the cell. Empty if no surface is defined.
    */
   std::vector<std::string> getSurfaceChargeNames(int id) {
-    if (this->surface_charge.contains(id)) {
+    if (contains_id(this->surface_charge, id)) {
       return this->surface_charge[id];
     }
 
@@ -216,6 +216,15 @@ private:
   std::map<int, std::vector<std::string>> surface_comps;
   std::map<int, std::vector<std::string>> surface_charge;
 
+  bool contains_id(const std::map<int, std::vector<std::string>> &map,
+                   int id) const {
+#if __cplusplus >= 202002L
+    return map.contains(id);
+#else
+    return map.find(id) != map.end();
+#endif
+  }
+
   std::set<std::string> surface_primaries;
 
   using RawMap = std::map<int, std::pair<essential_names, std::vector<double>>>;

poet/src/Engine.cpp

@@ -4,7 +4,89 @@
 #include <span>
 #include <sstream>
 
-void PhreeqcEngine::init_wrappers(const POETInitCell &cell) {
+#include <IPhreeqc.hpp>
+#include <Phreeqc.h>
+
+#include "Wrapper/EquilibriumWrapper.hpp"
+#include "Wrapper/ExchangeWrapper.hpp"
+#include "Wrapper/KineticWrapper.hpp"
+#include "Wrapper/SolutionWrapper.hpp"
+#include "Wrapper/SurfaceWrapper.hpp"
+class PhreeqcEngine::Impl : public IPhreeqc {
+public:
+  Impl(const POETConfig &config);
+  void init_wrappers(const POETInitCell &cell);
+  void run(double time_step);
+
+  cxxSolution *Get_solution(std::size_t n) {
+    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_solution_map(), n);
+  }
+
+  cxxExchange *Get_exchange(std::size_t n) {
+    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_exchange_map(), n);
+  }
+
+  cxxKinetics *Get_kinetic(std::size_t n) {
+    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_kinetics_map(), n);
+  }
+
+  cxxPPassemblage *Get_equilibrium(std::size_t n) {
+    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_pp_assemblage_map(),
+                               n);
+  }
+
+  cxxSurface *Get_surface(std::size_t n) {
+    return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_surface_map(), n);
+  }
+
+  void get_essential_values(std::span<double> &data);
+
+  void set_essential_values(const std::span<double> &data);
+
+  std::unique_ptr<SolutionWrapper> solutionWrapperPtr;
+  std::unique_ptr<ExchangeWrapper> exchangeWrapperPtr;
+  std::unique_ptr<KineticWrapper> kineticsWrapperPtr;
+  std::unique_ptr<EquilibriumWrapper> equilibriumWrapperPtr;
+  std::unique_ptr<SurfaceWrapper> surfaceWrapperPtr;
+
+  bool has_exchange = false;
+  bool has_kinetics = false;
+  bool has_equilibrium = false;
+  bool has_surface = false;
+};
+
+PhreeqcEngine::PhreeqcEngine(const POETConfig &config)
+    : impl(std::make_unique<Impl>(config)) {}
+
+PhreeqcEngine::Impl::Impl(const POETConfig &config) {
+  this->LoadDatabaseString(config.database.c_str());
+  this->RunString(config.input_script.c_str());
+
+  this->init_wrappers(config.cell);
+}
+
+PhreeqcEngine::~PhreeqcEngine() = default;
+
+void PhreeqcEngine::runCell(std::vector<double> &cell_values,
+                            double time_step) {
+  // skip ID
+  std::span<double> cell_data{cell_values.begin() + 1, cell_values.end()};
+
+  this->impl->set_essential_values(cell_data);
+  this->impl->run(time_step);
+  this->impl->get_essential_values(cell_data);
+}
+
+void PhreeqcEngine::Impl::run(double time_step) {
+  std::stringstream time_ss;
+  time_ss << std::fixed << std::setprecision(20) << time_step;
+
+  const std::string runs_string =
+      "RUN_CELLS\n -cells 1\n -time_step " + time_ss.str() + "\nEND\n";
+  this->RunString(runs_string.c_str());
+}
+
+void PhreeqcEngine::Impl::init_wrappers(const POETInitCell &cell) {
 
   // Solutions
   this->solutionWrapperPtr =
@@ -41,7 +123,7 @@ void PhreeqcEngine::init_wrappers(const POETInitCell &cell) {
   }
 }
 
-void PhreeqcEngine::get_essential_values(std::span<double> &data) {
+void PhreeqcEngine::Impl::get_essential_values(std::span<double> &data) {
 
   this->solutionWrapperPtr->get(data);
 
@@ -76,54 +158,9 @@ void PhreeqcEngine::get_essential_values(std::span<double> &data) {
         data.subspan(offset, this->surfaceWrapperPtr->size())};
     this->surfaceWrapperPtr->get(surf_span);
   }
-
-  // // Exchange
-  // if (this->Get_exchange(cell_number) != NULL) {
-  //   std::vector<double> exch_values(this->exchangeWrapperPtr->size());
-
-  //   std::span<double> exch_span{exch_values};
-
-  //   this->exchangeWrapperPtr->get(exch_span);
-
-  //   // this->Get_exchange(cell_number)->get_essential_values(exch_values);
-  //   essentials.insert(essentials.end(), exch_values.begin(),
-  //   exch_values.end());
-  // }
-
-  // // Kinetics
-  // if (this->Get_kinetic(cell_number) != NULL) {
-  //   std::vector<double> kin_values;
-
-  //   this->Get_kinetic(cell_number)->get_essential_values(kin_values);
-  //   essentials.insert(essentials.end(), kin_values.begin(),
-  //   kin_values.end());
-  // }
-
-  // // PPassemblage
-  // if (this->Get_equilibrium(cell_number) != NULL) {
-  //   std::vector<double> equ_values;
-
-  //   this->Get_equilibrium(cell_number)->get_essential_values(equ_values);
-  //   essentials.insert(essentials.end(), equ_values.begin(),
-  //   equ_values.end());
-  // }
-
-  // // Surface
-  // if (this->Get_surface(cell_number) != NULL) {
-  //   std::vector<double> surf_values(this->surfaceWrapperPtr->size());
-  //   std::span<double> surf_span{surf_values};
-
-  //   this->surfaceWrapperPtr->get(surf_span);
-
-  //   // this->Get_surface(cell_number)->get_essential_values(surf_values);
-  //   essentials.insert(essentials.end(), surf_values.begin(),
-  //   surf_values.end());
-  // }
-
-  // return essentials;
 }
 
-void PhreeqcEngine::set_essential_values(const std::span<double> &data) {
+void PhreeqcEngine::Impl::set_essential_values(const std::span<double> &data) {
 
   this->solutionWrapperPtr->set(data);
   this->PhreeqcPtr->initial_solutions_poet(1);
@@ -159,71 +196,4 @@ void PhreeqcEngine::set_essential_values(const std::span<double> &data) {
         data.subspan(offset, this->surfaceWrapperPtr->size())};
     this->surfaceWrapperPtr->set(surf_span);
   }
-
-  // // Solutions
-  // if (this->Get_solution(cell_number) != NULL) {
-  //   this->Get_solution(cell_number)->set_essential_values(dump_it, order);
-  //   this->PhreeqcPtr->initial_solutions_poet(cell_number);
-  // }
-
-  // // Exchange
-  // if (this->Get_exchange(cell_number) != NULL) {
-  //   auto &exch_pointer = this->exchangeWrapperPtr;
-  //   std::span<double> exch_span{dump_it, exch_pointer->size()};
-  //   exch_pointer->set(exch_span);
-
-  //   dump_it += exch_pointer->size();
-
-  //   // this->Get_exchange(cell_number)->set_essential_values(dump_it);
-  //   // this->PhreeqcPtr->Rxn_new_exchange.insert(cell_number);
-  //   // this->Get_exchange(cell_number)->Set_new_def(true);
-  //   // this->Get_exchange(cell_number)->Set_solution_equilibria(true);
-  //   // this->Get_exchange(cell_number)->Set_n_solution(cell_number);
-  //   // this->PhreeqcPtr->initial_exchangers(FALSE);
-  // }
-
-  // // Kinetics
-  // if (this->Get_kinetic(cell_number) != NULL) {
-  //   this->Get_kinetic(cell_number)->set_essential_values(dump_it);
-  // }
-
-  // // PPassemblage
-  // if (this->Get_equilibrium(cell_number) != NULL) {
-  //   this->Get_equilibrium(cell_number)->set_essential_values(dump_it);
-  // }
-
-  // // Surface
-  // if (this->Get_surface(cell_number) != NULL) {
-  //   auto *tmp = this->Get_surface(cell_number);
-  //   auto &surf_pointer = this->surfaceWrapperPtr;
-  //   std::span<double> surf_span{dump_it, surf_pointer->size()};
-  //   surf_pointer->set(surf_span);
-
-  //   dump_it += surf_pointer->size();
-
-  //   // this->PhreeqcPtr->Rxn_new_surface.insert(cell_number);
-
-  //   // this->Get_surface(cell_number)->set_essential_values(dump_it);
-  //   // this->PhreeqcPtr->Rxn_new_surface.insert(cell_number);
-  //   // this->PhreeqcPtr->initial_surfaces(TRUE);
-  // }
-}
-
-void PhreeqcEngine::runCell(std::vector<double> &cell_values,
-                            double time_step) {
-  // skip ID
-  std::span<double> cell_data{cell_values.begin() + 1, cell_values.end()};
-
-  this->set_essential_values(cell_data);
-  this->run(time_step);
-  this->get_essential_values(cell_data);
-}
-
-void PhreeqcEngine::run(double time_step) {
-  std::stringstream time_ss;
-  time_ss << std::fixed << std::setprecision(20) << time_step;
-
-  const std::string runs_string =
-      "RUN_CELLS\n -cells 1\n -time_step " + time_ss.str() + "\nEND\n";
-  this->RunString(runs_string.c_str());
 }

poet/src/InitGetSet.cpp

@@ -1,9 +1,9 @@
-#include "EquilibriumWrapper.hpp"
-#include "ExchangeWrapper.hpp"
-#include "KineticWrapper.hpp"
 #include "PhreeqcInit.hpp"
-#include "SolutionWrapper.hpp"
-#include "SurfaceWrapper.hpp"
+#include "Wrapper/EquilibriumWrapper.hpp"
+#include "Wrapper/ExchangeWrapper.hpp"
+#include "Wrapper/KineticWrapper.hpp"
+#include "Wrapper/SolutionWrapper.hpp"
+#include "Wrapper/SurfaceWrapper.hpp"
 #include "global_structures.h"
 
 #include <cassert>