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Implementing mass_h2o into ESSENTIALS

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This commit is contained in:
Marco De Lucia 2025-11-13 15:17:25 +01:00
parent 115fe2f272
commit 51162a4c1d
7 changed files with 13 additions and 10 deletions
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2
CMakeLists.txt
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@ -41,7 +41,7 @@ endif()
# compile Var.c as c++ # compile Var.c as c++
set_source_files_properties(src/Var.c PROPERTIES LANGUAGE CXX) set_source_files_properties(src/Var.c PROPERTIES LANGUAGE CXX)
add_library(IPhreeqc STATIC src/IPhreeqc.cpp) add_library(IPhreeqc src/IPhreeqc.cpp)
target_sources(IPhreeqc target_sources(IPhreeqc
PRIVATE PRIVATE

3
litephreeqc/CMakeLists.txt
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@ -21,7 +21,8 @@ set(LPQC_SOURCE_FILES
src/PhreeqcMatrix/Misc.cpp src/PhreeqcMatrix/Misc.cpp
) )
add_library(litephreeqc STATIC ${LPQC_SOURCE_FILES}) # add_library(litephreeqc STATIC ${LPQC_SOURCE_FILES})
add_library(litephreeqc ${LPQC_SOURCE_FILES})
target_link_libraries(litephreeqc PUBLIC IPhreeqc) target_link_libraries(litephreeqc PUBLIC IPhreeqc)
target_include_directories(litephreeqc PUBLIC target_include_directories(litephreeqc PUBLIC
$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include> $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>

4
litephreeqc/src/PhreeqcMatrix/Access.cpp
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@ -304,7 +304,7 @@ 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", "pe" "tc", "patm", "SolVol", "pH", "pe", "MassH2O"
}; };
// sols contains all solutes; we must remove { tc, patm, SolVol, pH, pe } // sols contains all solutes; we must remove { tc, patm, SolVol, pH, pe }
@ -322,7 +322,7 @@ std::vector<std::string> PhreeqcMatrix::getMatrixTransported() const {
std::vector<std::string> PhreeqcMatrix::getMatrixOutOnly() const { 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", "MassH2O"
}; };
std::vector<std::string> ret; std::vector<std::string> ret;
for (auto nm : defaultnames) { for (auto nm : defaultnames) {

4
litephreeqc/src/Wrapper/SolutionWrapper.cpp
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@ -36,6 +36,7 @@ void SolutionWrapper::get(std::span<LDBLE> &data) const {
data[5] = solution->Get_soln_vol(); data[5] = solution->Get_soln_vol();
data[6] = solution->Get_ph(); data[6] = solution->Get_ph();
data[7] = solution->Get_pe(); data[7] = solution->Get_pe();
data[8] = solution->Get_mass_water();
const cxxNameDouble &totals = const cxxNameDouble &totals =
(_with_redox ? solution->Get_totals() (_with_redox ? solution->Get_totals()
@ -61,6 +62,7 @@ void SolutionWrapper::set(const std::span<LDBLE> &data) {
const double &cb = data[2]; const double &cb = data[2];
const double &tc = data[3]; const double &tc = data[3];
const double &patm = data[4]; const double &patm = data[4];
const double &massh2o = data[5];
for (const auto &tot_name : solution_order) { for (const auto &tot_name : solution_order) {
const double value = data[i++]; const double value = data[i++];
@ -71,7 +73,7 @@ void SolutionWrapper::set(const std::span<LDBLE> &data) {
new_totals[tot_name] = value; new_totals[tot_name] = value;
} }
this->solution->Update(total_h, total_o, cb, tc, patm, this->solution->Update(total_h, total_o, cb, tc, patm, massh2o,
_with_redox ? new_totals _with_redox ? new_totals
: new_totals.Simplify_redox()); : new_totals.Simplify_redox());
} }

4
litephreeqc/src/Wrapper/SolutionWrapper.hpp
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@ -40,10 +40,10 @@ private:
cxxSolution *solution; cxxSolution *solution;
const std::vector<std::string> solution_order; const std::vector<std::string> solution_order;
static constexpr std::array<const char *, 8> ESSENTIALS = { static constexpr std::array<const char *, 9> ESSENTIALS = {
"H", "O", "Charge", "tc", "patm", "H", "O", "Charge", "tc", "patm",
"SolVol", "pH", "pe"}; // MDL; ML: only output "SolVol", "pH", "pe", "MassH2O"}; // MDL; ML: only output
static constexpr std::size_t NUM_ESSENTIALS = ESSENTIALS.size(); static constexpr std::size_t NUM_ESSENTIALS = ESSENTIALS.size();

4
src/phreeqcpp/Solution.cxx
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@ -1070,7 +1070,7 @@ void cxxSolution::read_raw(CParser &parser, bool check) {
} }
void cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc, void cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc,
LDBLE patm, const cxxNameDouble &const_nd) { LDBLE patm, LDBLE massh2o, const cxxNameDouble &const_nd) {
this->new_def = false; this->new_def = false;
this->patm = patm; this->patm = patm;
// this->potV = 0.0; // this->potV = 0.0;
@ -1083,7 +1083,7 @@ void cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc,
this->total_h = h_tot; this->total_h = h_tot;
this->total_o = o_tot; this->total_o = o_tot;
this->cb = charge; this->cb = charge;
this->mass_water = o_tot / 55.55; this->mass_water = massh2o; // o_tot / 55.55; MDL
// this->density = 1.0; // this->density = 1.0;
// this->viscosity = 1.0; // this->viscosity = 1.0;

2
src/phreeqcpp/Solution.h
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@ -123,7 +123,7 @@ public:
// void modify_activities(const cxxSolution & original); // void modify_activities(const cxxSolution & original);
// void Simplify_totals(); // void Simplify_totals();
void Update(const cxxNameDouble &nd); void Update(const cxxNameDouble &nd);
void Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc, LDBLE patm, const cxxNameDouble &nd); void Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc, LDBLE patm, LDBLE massh2o, const cxxNameDouble &nd);
void Update_activities(const cxxNameDouble &original_tot); void Update_activities(const cxxNameDouble &original_tot);
void Serialize(Dictionary &dictionary, std::vector<int> &ints, void Serialize(Dictionary &dictionary, std::vector<int> &ints,
std::vector<double> &doubles); std::vector<double> &doubles);