From 1ce1fd01f1eb6a2a772f00fadd1796bf5f7415f9 Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Tue, 9 Jun 2020 22:55:03 +0200
Subject: [PATCH] [CL] initialize num_chemical systems.
---
ChemistryLib/ChemicalSolverInterface.h | 2 ++
ChemistryLib/PhreeqcIO.cpp | 10 ++++++++++
ChemistryLib/PhreeqcIO.h | 3 +++
3 files changed, 15 insertions(+)
diff --git a/ChemistryLib/ChemicalSolverInterface.h b/ChemistryLib/ChemicalSolverInterface.h
index ed55c782aad..1572924bc35 100644
--- a/ChemistryLib/ChemicalSolverInterface.h
+++ b/ChemistryLib/ChemicalSolverInterface.h
@@ -17,6 +17,8 @@ namespace ChemistryLib
class ChemicalSolverInterface
{
public:
+ virtual void initialize() {}
+
virtual void executeInitialCalculation(
std::vector<GlobalVector*>& process_solutions) = 0;
diff --git a/ChemistryLib/PhreeqcIO.cpp b/ChemistryLib/PhreeqcIO.cpp
index 54ec132c52c..33778212c4c 100644
--- a/ChemistryLib/PhreeqcIO.cpp
+++ b/ChemistryLib/PhreeqcIO.cpp
@@ -15,6 +15,7 @@
#include <boost/algorithm/string.hpp>
#include <cmath>
#include <fstream>
+#include <numeric>
#include "BaseLib/Algorithm.h"
#include "BaseLib/ConfigTreeUtil.h"
@@ -101,6 +102,15 @@ PhreeqcIO::PhreeqcIO(std::string const project_file_name,
}
}
+void PhreeqcIO::initialize()
+{
+ _num_chemical_systems = std::accumulate(
+ begin(chemical_system_index_map), end(chemical_system_index_map), 0,
+ [](auto result, auto const& chemical_system_index) {
+ return result + chemical_system_index.size();
+ });
+}
+
void PhreeqcIO::executeInitialCalculation(
std::vector<GlobalVector*>& process_solutions)
{
diff --git a/ChemistryLib/PhreeqcIO.h b/ChemistryLib/PhreeqcIO.h
index 4c59ca563b2..0f8dcf15650 100644
--- a/ChemistryLib/PhreeqcIO.h
+++ b/ChemistryLib/PhreeqcIO.h
@@ -51,6 +51,8 @@ public:
std::unique_ptr<Dump>&& dump,
Knobs&& knobs);
+ void initialize() override;
+
void executeInitialCalculation(
std::vector<GlobalVector*>& process_solutions) override;
@@ -97,6 +99,7 @@ private:
Knobs const _knobs;
double _dt = std::numeric_limits<double>::quiet_NaN();
const int phreeqc_instance_id = 0;
+ int _num_chemical_systems = -1;
};
} // namespace PhreeqcIOData
} // namespace ChemistryLib
--
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