mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
Add SolutionMapping struct and related methods to IPhreeqc and IPhreeqcPOET classes
This commit is contained in:
Max Luebke
Max Lübke
parent
7a719708cf
commit
c79f90a21d
@ -13,7 +13,7 @@
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#include <string>
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#include <vector>
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class IPhreeqcModule : public IPhreeqc {
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class IPhreeqcPOET : public IPhreeqc {
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public:
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std::vector<double>
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get_essential_values(std::size_t cell_number,
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@ -23,13 +23,12 @@ public:
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const std::vector<std::string> &order,
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std::vector<double> &values);
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IPhreeqcModule(const std::string &database, const std::string &input_script,
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const std::vector<int> &ids)
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IPhreeqcPOET(const std::string &database, const std::string &input_script)
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: IPhreeqc() {
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this->LoadDatabase(database.c_str());
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this->RunFile(input_script.c_str());
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this->parseInitValues(ids);
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this->parseInitValues();
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}
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std::vector<std::string> getInitNames() const {
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@ -55,7 +54,7 @@ private:
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std::vector<std::vector<double>> initial_concentrations;
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std::vector<int> solution_ids;
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void parseInitValues(const std::vector<int> &ids);
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void parseInitValues();
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essential_names dump_essential_names(std::size_t cell_number);
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@ -80,6 +79,11 @@ private:
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return Utilities::Rxn_find(this->PhreeqcPtr->Get_Rxn_surface_map(), n);
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}
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void resolveSolutionUseKW(
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const std::vector<IPhreeqc::SolutionMapping> &unresolved,
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std::map<int, std::pair<essential_names, std::vector<double>>>
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&mapped_values);
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void valuesFromModule(const std::string &module_name, int cell_number,
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essential_names &names, std::vector<double> &values);
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@ -38,9 +38,9 @@ createConcVector(const std::vector<std::string> &conc_names,
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return conc_vec;
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}
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void IPhreeqcModule::valuesFromModule(const std::string &module_name,
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int cell_number, essential_names &names,
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std::vector<double> &values) {
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void IPhreeqcPOET::valuesFromModule(const std::string &module_name,
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int cell_number, essential_names &names,
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std::vector<double> &values) {
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std::size_t dest_module_i = 0;
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std::vector<double> to_insert;
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if (module_name == "exchange") { // 1
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@ -65,33 +65,32 @@ void IPhreeqcModule::valuesFromModule(const std::string &module_name,
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values.insert(values.begin() + offset, to_insert.begin(), to_insert.end());
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}
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// void IPhreeqcModule::resolveSolutionUseKW(
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// const std::vector<IPhreeqc::SolutionMapping> &unresolved,
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// std::map<int, std::pair<essential_names, std::vector<double>>>
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// &mapped_values) {
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void IPhreeqcPOET::resolveSolutionUseKW(
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const std::vector<IPhreeqc::SolutionMapping> &unresolved,
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std::map<int, std::pair<essential_names, std::vector<double>>>
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&mapped_values) {
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// for (const auto &input : unresolved) {
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// if (mapped_values.find(input.module_n) != mapped_values.end()) {
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// continue;
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// }
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for (const auto &input : unresolved) {
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if (mapped_values.find(input.module_n) != mapped_values.end()) {
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continue;
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}
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// essential_names new_conc_names;
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// new_conc_names[0] = mapped_values[input.sol_n].first[0];
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essential_names new_conc_names;
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new_conc_names[0] = mapped_values[input.sol_n].first[0];
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// const auto &curr_sol_vec = mapped_values[input.sol_n].second;
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// std::vector<double> new_conc_values(
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// curr_sol_vec.begin(), curr_sol_vec.begin() +
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// new_conc_names[0].size());
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const auto &curr_sol_vec = mapped_values[input.sol_n].second;
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std::vector<double> new_conc_values(
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curr_sol_vec.begin(), curr_sol_vec.begin() + new_conc_names[0].size());
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// valuesFromModule(input.module_name, input.module_n, new_conc_names,
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// new_conc_values);
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valuesFromModule(input.module_name, input.module_n, new_conc_names,
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new_conc_values);
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// mapped_values[input.module_n] =
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// std::make_pair(new_conc_names, new_conc_values);
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// }
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// }
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mapped_values[input.module_n] =
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std::make_pair(new_conc_names, new_conc_values);
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}
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}
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void IPhreeqcModule::parseInitValues(const std::vector<int> &ids) {
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void IPhreeqcPOET::parseInitValues() {
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std::map<int, std::pair<essential_names, std::vector<double>>> init_values;
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@ -107,20 +106,20 @@ void IPhreeqcModule::parseInitValues(const std::vector<int> &ids) {
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curr_conc_names, this->get_essential_values(id, curr_conc_names[0]));
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}
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// const auto unresolved_modules = this->getSolutionMapping();
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// resolveSolutionUseKW(unresolved_modules, init_values);
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const auto unresolved_modules = this->getSolutionMapping();
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resolveSolutionUseKW(unresolved_modules, init_values);
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std::vector<int> ids_to_erase;
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// loop over found initial values and erase those that are not in the ids
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for (const auto &[id, values] : init_values) {
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// find key in vector of ids
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auto it = std::find(ids.begin(), ids.end(), id);
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// auto it = std::find(ids.begin(), ids.end(), id);
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if (it == ids.end()) {
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ids_to_erase.push_back(id);
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continue;
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}
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// if (it == ids.end()) {
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// ids_to_erase.push_back(id);
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// continue;
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// }
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// create a union of all known concentration names
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for (std::size_t i = 0; i < 5; i++) {
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@ -185,8 +184,8 @@ void IPhreeqcModule::parseInitValues(const std::vector<int> &ids) {
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// }
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}
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IPhreeqcModule::essential_names
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IPhreeqcModule::dump_essential_names(std::size_t cell_number) {
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IPhreeqcPOET::essential_names
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IPhreeqcPOET::dump_essential_names(std::size_t cell_number) {
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essential_names eNames;
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@ -224,8 +223,8 @@ IPhreeqcModule::dump_essential_names(std::size_t cell_number) {
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}
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std::vector<double>
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IPhreeqcModule::get_essential_values(std::size_t cell_number,
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const std::vector<std::string> &order) {
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IPhreeqcPOET::get_essential_values(std::size_t cell_number,
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const std::vector<std::string> &order) {
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std::vector<double> essentials;
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// Solutions
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@ -271,9 +270,9 @@ IPhreeqcModule::get_essential_values(std::size_t cell_number,
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return essentials;
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}
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void IPhreeqcModule::set_essential_values(std::size_t cell_number,
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const std::vector<std::string> &order,
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std::vector<double> &values) {
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void IPhreeqcPOET::set_essential_values(std::size_t cell_number,
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const std::vector<std::string> &order,
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std::vector<double> &values) {
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auto dump_it = values.begin();
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310
src/IPhreeqc.cpp
310
src/IPhreeqc.cpp
@ -1,201 +1,162 @@
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#include <memory> // auto_ptr
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#include <map>
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#include <string.h>
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#include "IPhreeqc.hpp" // IPhreeqc
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#include "Phreeqc.h" // Phreeqc
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#include "thread.h"
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#include "IPhreeqc.hpp" // IPhreeqc
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#include "Phreeqc.h" // Phreeqc
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#include "Version.h"
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#include "thread.h"
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#include <map>
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#include <memory> // auto_ptr
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#include <string.h>
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#include "Debug.h" // ASSERT
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#include "ErrorReporter.hxx" // CErrorReporter
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#include "CSelectedOutput.hxx" // CSelectedOutput
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#include "SelectedOutput.h" // SelectedOutput
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#include "dumper.h" // dumper
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#include "CSelectedOutput.hxx" // CSelectedOutput
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#include "Debug.h" // ASSERT
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#include "ErrorReporter.hxx" // CErrorReporter
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#include "SelectedOutput.h" // SelectedOutput
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#include "dumper.h" // dumper
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// statics
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std::map<size_t, IPhreeqc*> IPhreeqc::Instances;
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std::map<size_t, IPhreeqc *> IPhreeqc::Instances;
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size_t IPhreeqc::InstancesIndex = 0;
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std::string IPhreeqc::Version(VERSION_STRING);
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static const char empty[] = "";
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IPhreeqc::IPhreeqc(void)
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: DatabaseLoaded(false)
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, ClearAccumulated(false)
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, UpdateComponents(true)
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, OutputFileOn(false)
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, LogFileOn(false)
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, ErrorFileOn(false)
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, DumpOn(false)
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, DumpStringOn(false)
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, OutputStringOn(false)
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, LogStringOn(false)
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, ErrorStringOn(true)
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, ErrorReporter(0)
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, WarningStringOn(true)
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, WarningReporter(0)
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, CurrentSelectedOutputUserNumber(1)
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, PhreeqcPtr(0)
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, input_file(0)
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, database_file(0)
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{
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this->ErrorReporter = new CErrorReporter<std::ostringstream>;
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this->WarningReporter = new CErrorReporter<std::ostringstream>;
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this->PhreeqcPtr = new Phreeqc(this);
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: DatabaseLoaded(false), ClearAccumulated(false), UpdateComponents(true),
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OutputFileOn(false), LogFileOn(false), ErrorFileOn(false), DumpOn(false),
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DumpStringOn(false), OutputStringOn(false), LogStringOn(false),
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ErrorStringOn(true), ErrorReporter(0), WarningStringOn(true),
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WarningReporter(0), CurrentSelectedOutputUserNumber(1), PhreeqcPtr(0),
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input_file(0), database_file(0) {
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this->ErrorReporter = new CErrorReporter<std::ostringstream>;
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this->WarningReporter = new CErrorReporter<std::ostringstream>;
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this->PhreeqcPtr = new Phreeqc(this);
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ASSERT(this->PhreeqcPtr->phast == 0);
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this->UnLoadDatabase();
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ASSERT(this->PhreeqcPtr->phast == 0);
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this->UnLoadDatabase();
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mutex_lock(&map_lock);
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this->Index = IPhreeqc::InstancesIndex++;
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std::map<size_t, IPhreeqc*>::value_type instance(this->Index, this);
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/*std::pair<std::map<size_t, IPhreeqc*>::iterator, bool> pr = */IPhreeqc::Instances.insert(instance);
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mutex_unlock(&map_lock);
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mutex_lock(&map_lock);
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this->Index = IPhreeqc::InstancesIndex++;
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std::map<size_t, IPhreeqc *>::value_type instance(this->Index, this);
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/*std::pair<std::map<size_t, IPhreeqc*>::iterator, bool> pr = */ IPhreeqc::
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Instances.insert(instance);
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mutex_unlock(&map_lock);
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this->SelectedOutputStringOn[1] = false;
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this->SelectedOutputStringOn[1] = false;
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this->SelectedOutputFileOnMap[1] = false;
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this->SelectedOutputFileNameMap[1] = this->sel_file_name(1);
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this->SelectedOutputFileOnMap[1] = false;
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this->SelectedOutputFileNameMap[1] = this->sel_file_name(1);
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this->OutputFileName = create_file_name("phreeqc", "out");
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this->ErrorFileName = create_file_name("phreeqc", "err");
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this->LogFileName = create_file_name("phreeqc", "log");
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this->OutputFileName = create_file_name("phreeqc", "out");
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this->ErrorFileName = create_file_name("phreeqc", "err");
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this->LogFileName = create_file_name("phreeqc", "log");
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this->DumpFileName = create_file_name("dump", "out");
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this->PhreeqcPtr->dump_info.Set_file_name(this->DumpFileName);
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this->DumpFileName = create_file_name("dump", "out");
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this->PhreeqcPtr->dump_info.Set_file_name(this->DumpFileName);
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}
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IPhreeqc::~IPhreeqc(void)
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{
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IPhreeqc::~IPhreeqc(void) {
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#if !defined(NDEBUG)
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this->OutputFileOn = false;
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this->OutputFileOn = false;
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#endif
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delete this->PhreeqcPtr;
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delete this->WarningReporter;
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delete this->ErrorReporter;
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delete this->PhreeqcPtr;
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delete this->WarningReporter;
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delete this->ErrorReporter;
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std::map< int, CSelectedOutput* >::iterator sit = this->SelectedOutputMap.begin();
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for (; sit != this->SelectedOutputMap.end(); ++sit)
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{
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delete (*sit).second;
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}
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this->SelectedOutputMap.clear();
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std::map<int, CSelectedOutput *>::iterator sit =
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this->SelectedOutputMap.begin();
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for (; sit != this->SelectedOutputMap.end(); ++sit) {
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delete (*sit).second;
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}
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this->SelectedOutputMap.clear();
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mutex_lock(&map_lock);
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std::map<size_t, IPhreeqc*>::iterator it = IPhreeqc::Instances.find(this->Index);
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if (it != IPhreeqc::Instances.end())
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{
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IPhreeqc::Instances.erase(it);
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}
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mutex_unlock(&map_lock);
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mutex_lock(&map_lock);
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std::map<size_t, IPhreeqc *>::iterator it =
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IPhreeqc::Instances.find(this->Index);
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if (it != IPhreeqc::Instances.end()) {
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IPhreeqc::Instances.erase(it);
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}
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mutex_unlock(&map_lock);
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}
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VRESULT IPhreeqc::AccumulateLine(const char *line)
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{
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try
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{
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if (this->ClearAccumulated)
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{
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this->ClearAccumulatedLines();
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this->ClearAccumulated = false;
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}
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VRESULT IPhreeqc::AccumulateLine(const char *line) {
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try {
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if (this->ClearAccumulated) {
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this->ClearAccumulatedLines();
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this->ClearAccumulated = false;
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}
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this->ErrorReporter->Clear();
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this->WarningReporter->Clear();
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this->StringInput.append(line);
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this->StringInput.append("\n");
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return VR_OK;
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}
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catch (...)
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{
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this->AddError("AccumulateLine: An unhandled exception occured.\n");
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throw;
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}
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return VR_OUTOFMEMORY;
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this->ErrorReporter->Clear();
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this->WarningReporter->Clear();
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this->StringInput.append(line);
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this->StringInput.append("\n");
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return VR_OK;
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} catch (...) {
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this->AddError("AccumulateLine: An unhandled exception occured.\n");
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throw;
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}
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return VR_OUTOFMEMORY;
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}
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size_t IPhreeqc::AddError(const char* str)
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{
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return this->ErrorReporter->AddError(str);
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size_t IPhreeqc::AddError(const char *str) {
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return this->ErrorReporter->AddError(str);
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}
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size_t IPhreeqc::AddWarning(const char* str)
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{
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return this->WarningReporter->AddError(str);
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size_t IPhreeqc::AddWarning(const char *str) {
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return this->WarningReporter->AddError(str);
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}
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void IPhreeqc::ClearAccumulatedLines(void)
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{
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this->StringInput.erase();
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void IPhreeqc::ClearAccumulatedLines(void) { this->StringInput.erase(); }
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const std::string &IPhreeqc::GetAccumulatedLines(void) {
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return this->StringInput;
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}
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const std::string& IPhreeqc::GetAccumulatedLines(void)
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{
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return this->StringInput;
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const char *IPhreeqc::GetComponent(int n) {
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static const char empty[] = "";
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this->ListComponents();
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if (n < 0 || n >= (int)this->Components.size()) {
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return empty;
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}
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std::list<std::string>::iterator it = this->Components.begin();
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for (int i = 0; i < n; ++i) {
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++it;
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}
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return (*it).c_str();
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}
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const char* IPhreeqc::GetComponent(int n)
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{
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static const char empty[] = "";
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this->ListComponents();
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if (n < 0 || n >= (int)this->Components.size())
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{
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return empty;
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}
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std::list< std::string >::iterator it = this->Components.begin();
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for(int i = 0; i < n; ++i)
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{
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++it;
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}
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return (*it).c_str();
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size_t IPhreeqc::GetComponentCount(void) {
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this->ListComponents();
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return this->Components.size();
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}
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size_t IPhreeqc::GetComponentCount(void)
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{
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this->ListComponents();
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return this->Components.size();
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int IPhreeqc::GetCurrentSelectedOutputUserNumber(void) const {
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return this->CurrentSelectedOutputUserNumber;
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}
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int IPhreeqc::GetCurrentSelectedOutputUserNumber(void)const
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{
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return this->CurrentSelectedOutputUserNumber;
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const char *IPhreeqc::GetDumpFileName(void) const {
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return this->DumpFileName.c_str();
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}
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const char* IPhreeqc::GetDumpFileName(void)const
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{
|
||||
return this->DumpFileName.c_str();
|
||||
bool IPhreeqc::GetDumpFileOn(void) const { return this->DumpOn; }
|
||||
|
||||
const char *IPhreeqc::GetDumpString(void) const {
|
||||
static const char err_msg[] = "GetDumpString: DumpStringOn not set.\n";
|
||||
if (!this->DumpStringOn) {
|
||||
return err_msg;
|
||||
}
|
||||
return this->DumpString.c_str();
|
||||
}
|
||||
|
||||
bool IPhreeqc::GetDumpFileOn(void)const
|
||||
{
|
||||
return this->DumpOn;
|
||||
const char *IPhreeqc::GetDumpStringLine(int n) {
|
||||
static const char empty[] = "";
|
||||
if (n < 0 || n >= this->GetDumpStringLineCount()) {
|
||||
return empty;
|
||||
}
|
||||
return this->DumpLines[n].c_str();
|
||||
}
|
||||
|
||||
const char* IPhreeqc::GetDumpString(void)const
|
||||
{
|
||||
static const char err_msg[] = "GetDumpString: DumpStringOn not set.\n";
|
||||
if (!this->DumpStringOn)
|
||||
{
|
||||
return err_msg;
|
||||
}
|
||||
return this->DumpString.c_str();
|
||||
}
|
||||
|
||||
const char* IPhreeqc::GetDumpStringLine(int n)
|
||||
{
|
||||
static const char empty[] = "";
|
||||
if (n < 0 || n >= this->GetDumpStringLineCount())
|
||||
{
|
||||
return empty;
|
||||
}
|
||||
return this->DumpLines[n].c_str();
|
||||
}
|
||||
|
||||
int IPhreeqc::GetDumpStringLineCount(void)const
|
||||
{
|
||||
return (int)this->DumpLines.size();
|
||||
int IPhreeqc::GetDumpStringLineCount(void) const {
|
||||
return (int)this->DumpLines.size();
|
||||
}
|
||||
|
||||
bool IPhreeqc::GetDumpStringOn(void)const
|
||||
@ -1398,13 +1359,47 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
|
||||
/*
|
||||
* Calculate distribution for exchangers
|
||||
*/
|
||||
if (this->PhreeqcPtr->new_exchange)
|
||||
this->PhreeqcPtr->initial_exchangers(TRUE);
|
||||
if (this->PhreeqcPtr->new_exchange) {
|
||||
if (this->PhreeqcPtr->use.Get_solution_in()) {
|
||||
for (const auto &n_user :
|
||||
this->PhreeqcPtr->Rxn_new_exchange) {
|
||||
this->use_solutions.push_back(
|
||||
{.module_n = n_user,
|
||||
.module_name = "exchange",
|
||||
.sol_n =
|
||||
this->PhreeqcPtr->use.Get_n_solution_user()});
|
||||
}
|
||||
}
|
||||
this->PhreeqcPtr->initial_exchangers(TRUE);
|
||||
}
|
||||
/*
|
||||
* Calculate distribution for surfaces
|
||||
*/
|
||||
if (this->PhreeqcPtr->new_surface)
|
||||
this->PhreeqcPtr->initial_surfaces(TRUE);
|
||||
if (this->PhreeqcPtr->new_surface) {
|
||||
if (this->PhreeqcPtr->use.Get_solution_in()) {
|
||||
for (const auto &n_user :
|
||||
this->PhreeqcPtr->Rxn_new_surface) {
|
||||
this->use_solutions.push_back(
|
||||
{.module_n = n_user,
|
||||
.module_name = "surface",
|
||||
.sol_n =
|
||||
this->PhreeqcPtr->use.Get_n_solution_user()});
|
||||
}
|
||||
}
|
||||
|
||||
this->PhreeqcPtr->initial_surfaces(TRUE);
|
||||
}
|
||||
|
||||
if (this->PhreeqcPtr->new_kinetics) {
|
||||
if (this->PhreeqcPtr->use.Get_solution_in()) {
|
||||
this->use_solutions.push_back(
|
||||
{.module_n =
|
||||
this->PhreeqcPtr->use.Get_n_kinetics_user(),
|
||||
.module_name = "kinetics",
|
||||
.sol_n = this->PhreeqcPtr->use.Get_n_solution_user()});
|
||||
}
|
||||
}
|
||||
|
||||
/*
|
||||
* Calculate initial gas composition
|
||||
*/
|
||||
@ -1885,5 +1880,6 @@ std::string IPhreeqc::create_file_name(const char *prefix, const char *suffix)
|
||||
{
|
||||
std::ostringstream oss;
|
||||
oss << prefix << "." << this->Index << "." << suffix;
|
||||
return oss.str();
|
||||
|
||||
return oss.str();
|
||||
}
|
||||
|
||||
@ -913,6 +913,12 @@ protected:
|
||||
|
||||
bool get_sel_out_string_on(int n)const;
|
||||
|
||||
struct SolutionMapping {
|
||||
int module_n;
|
||||
std::string module_name;
|
||||
int sol_n;
|
||||
};
|
||||
|
||||
protected:
|
||||
#if defined(_MSC_VER)
|
||||
/* disable warning C4251: 'identifier' : class 'type' needs to have dll-interface to be used by clients of class 'type2' */
|
||||
@ -990,6 +996,10 @@ protected:
|
||||
std::map< int, std::string > SelectedOutputStringMap;
|
||||
std::map< int, std::vector< std::string > > SelectedOutputLinesMap;
|
||||
|
||||
std::vector<SolutionMapping> getSolutionMapping() const {
|
||||
return this->use_solutions;
|
||||
};
|
||||
|
||||
protected:
|
||||
Phreeqc* PhreeqcPtr;
|
||||
FILE *input_file;
|
||||
@ -1021,7 +1031,9 @@ private:
|
||||
/**
|
||||
* operator= not supported
|
||||
*/
|
||||
IPhreeqc& operator=(const IPhreeqc&);
|
||||
IPhreeqc &operator=(const IPhreeqc &);
|
||||
|
||||
std::vector<SolutionMapping> use_solutions;
|
||||
};
|
||||
|
||||
#endif // INC_IPHREEQC_HPP
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user