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feat: add support for redox in PhreeqcMatrix initialization

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This commit is contained in:
Max Luebke 2024-12-18 17:34:46 +01:00 committed by Max Lübke
parent 6fb226887e
commit e5588a2ee9
3 changed files with 14 additions and 5 deletions
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2
ext/iphreeqc

@ -1 +1 @@
Subproject commit 2c8c311934cd54f0923d8b92dcccd9894825ce1b Subproject commit 6e727e2f896e853745b4dd123c5772a9b40ad705

10
src/Init/GridInit.cpp
View File

@ -179,7 +179,15 @@ PhreeqcMatrix InitialList::prepareGrid(const Rcpp::List &grid_input,
throw std::runtime_error("Grid size must be positive."); throw std::runtime_error("Grid size must be positive.");
} }
PhreeqcMatrix pqc_mat = PhreeqcMatrix(database, script, include_h0_o0); bool with_redox =
grid_input.containsElementNamed(
GRID_MEMBER_STR(GridMembers::PQC_WITH_REDOX))
? Rcpp::as<bool>(
grid_input[GRID_MEMBER_STR(GridMembers::PQC_WITH_REDOX)])
: false;
PhreeqcMatrix pqc_mat =
PhreeqcMatrix(database, script, include_h0_o0, with_redox);
this->transport_names = pqc_mat.getSolutionNames(); this->transport_names = pqc_mat.getSolutionNames();

7
src/Init/InitialList.hpp
View File

@ -75,6 +75,7 @@ private:
enum class GridMembers { enum class GridMembers {
PQC_SCRIPT_STRING, PQC_SCRIPT_STRING,
PQC_SCRIPT_FILE, PQC_SCRIPT_FILE,
PQC_WITH_REDOX,
PQC_DB_STRING, PQC_DB_STRING,
PQC_DB_FILE, PQC_DB_FILE,
GRID_DEF, GRID_DEF,
@ -88,9 +89,9 @@ private:
static_cast<std::size_t>(InitialList::GridMembers::ENUM_SIZE); static_cast<std::size_t>(InitialList::GridMembers::ENUM_SIZE);
static constexpr std::array<const char *, size_GridMembers> static constexpr std::array<const char *, size_GridMembers>
GridMembersString = {"pqc_in_string", "pqc_in_file", "pqc_db_string", GridMembersString = {"pqc_in_string", "pqc_in_file", "pqc_with_redox",
"pqc_db_file", "grid_def", "grid_size", "pqc_db_string", "pqc_db_file", "grid_def",
"constant_cells", "porosity"}; "grid_size", "constant_cells", "porosity"};
constexpr const char *GRID_MEMBER_STR(GridMembers member) const { constexpr const char *GRID_MEMBER_STR(GridMembers member) const {
return GridMembersString[static_cast<std::size_t>(member)]; return GridMembersString[static_cast<std::size_t>(member)];