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Add queueCell, dequeueCells, runQueuedCells, setCell, and getCell methods

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This commit is contained in:
Max Lübke 2024-03-28 14:23:05 +00:00
parent d6e7130746
commit f695619875
1 changed files with 57 additions and 9 deletions
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66
poet/include/IPhreeqcPOET.hpp
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@ -11,7 +11,9 @@
#include <cstddef>
#include <cstdint>
#include <cxxKinetics.h>
#include <iomanip>
#include <map>
#include <sstream>
#include <string>
#include <sys/types.h>
#include <utility>
@ -21,14 +23,6 @@ enum { POET_SOL = 0, POET_EXCH, POET_KIN, POET_EQUIL, POET_SURF };
class IPhreeqcPOET : public IPhreeqc {
public:
std::vector<double>
get_essential_values(std::size_t cell_number,
const std::vector<std::string> &order);
void set_essential_values(std::size_t cell_number,
const std::vector<std::string> &order,
std::vector<double> &values);
IPhreeqcPOET(const std::string &database, const std::string &input_script)
: IPhreeqc() {
this->LoadDatabaseString(database.c_str());
@ -50,6 +44,51 @@ public:
}
}
void queueCell(std::vector<double> &values) {
if (this->queued_cell_pointer > this->n_cells) {
return;
}
setCell(this->queued_cell_pointer++, values);
}
void dequeueCells(std::vector<std::vector<double>> &values) {
if (this->queued_cell_pointer == 1) {
return;
}
for (std::size_t i = 1; i < this->queued_cell_pointer; i++) {
std::vector<double> cell_values;
getCell(i, cell_values);
values.push_back(cell_values);
}
}
void runQueuedCells(double time_step) {
if (this->queued_cell_pointer == 1) {
return;
}
run(1, this->queued_cell_pointer - 1, time_step);
}
void setCell(int cell_number, std::vector<double> &values) {
this->set_essential_values(cell_number, this->solutionInitVector, values);
}
void getCell(int cell_number, std::vector<double> &values) {
values = this->get_essential_values(cell_number, this->solutionInitVector);
}
void run(int start_cell, int end_cell, 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 " + std::to_string(start_cell) + "-" +
std::to_string(end_cell) + "\n -time_step " + time_ss.str();
this->RunString(runs_string.c_str());
}
struct PhreeqcMat {
std::vector<std::string> names;
std::vector<int> ids;
@ -57,7 +96,6 @@ public:
};
PhreeqcMat getPhreeqcMat();
// PhreeqcMat getPhreeqcMat(const std::vector<int> &ids);
std::map<int, std::string> raw_dumps() {
std::map<int, std::string> dumps;
@ -133,5 +171,15 @@ private:
return name;
};
std::vector<double>
get_essential_values(std::size_t cell_number,
const std::vector<std::string> &order);
void set_essential_values(std::size_t cell_number,
const std::vector<std::string> &order,
std::vector<double> &values);
RawMap raw_initials;
std::size_t queued_cell_pointer = 1;
};