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Update RAW Keywords to always refer to ID 1

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This commit is contained in:
Max Luebke 2024-03-13 22:05:06 +01:00
parent f7a4bcd0aa
commit 2a0dc93778
1 changed files with 22 additions and 14 deletions
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36
src/Init/GridInit.cpp
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@ -3,12 +3,12 @@
#include <IPhreeqcPOET.hpp>
#include <Rcpp/Function.h>
#include <Rcpp/vector/instantiation.h>
#include <map>
#include <regex>
#include <string>
namespace poet {
static Rcpp::NumericMatrix
pqcScriptToGrid(RInside &R, const std::string &script, const std::string &db,
std::map<int, std::string> &raw_dumps) {
IPhreeqcPOET phreeqc(db, script);
static Rcpp::NumericMatrix pqcScriptToGrid(IPhreeqcPOET &phreeqc, RInside &R) {
const auto solution_ids = phreeqc.getSolutionIds();
auto col_names = phreeqc.getInitNames();
@ -32,24 +32,29 @@ pqcScriptToGrid(RInside &R, const std::string &script, const std::string &db,
Rcpp::colnames(mat) = Rcpp::wrap(col_names);
raw_dumps = phreeqc.raw_dumps();
return mat;
}
static inline Rcpp::List matToGrid(RInside &R, const Rcpp::NumericMatrix &mat,
const Rcpp::NumericMatrix &grid) {
// Rcpp::List res;
// res["init_mat"] = mat;
// res["grid_mat"] = grid;
Rcpp::Function pqc_to_grid("pqc_to_grid");
// R.parseEvalQ("res_df <- pqc_to_grid(init_mat, grid_mat)");
return pqc_to_grid(mat, grid);
}
static inline std::map<int, std::string>
replaceRawSolutionsIDs(std::map<int, std::string> raws) {
for (auto &raw : raws) {
std::string &s = raw.second;
// find at beginning of line '*_RAW' followed by a number and change this
// number to 1
std::regex re(R"((RAW\s+)(\d+))");
s = std::regex_replace(s, re, "RAW 1");
}
return raws;
}
void InitialList::initGrid(const Rcpp::List &grid_input) {
// parse input values
const std::string script = Rcpp::as<std::string>(grid_input["pqc_in"]);
@ -95,10 +100,13 @@ void InitialList::initGrid(const Rcpp::List &grid_input) {
throw std::runtime_error("Grid size must be positive.");
}
this->phreeqc_mat =
pqcScriptToGrid(R, script_rp, database_rp, this->pqc_raw_dumps);
IPhreeqcPOET phreeqc(database_rp, script_rp);
this->phreeqc_mat = pqcScriptToGrid(phreeqc, R);
this->initial_grid = matToGrid(R, this->phreeqc_mat, grid_def);
this->pqc_raw_dumps = replaceRawSolutionsIDs(phreeqc.raw_dumps());
R["pqc_mat"] = this->phreeqc_mat;
R["grid_def"] = initial_grid;