From a8cd638f9e98267a9530171a8c4e9c89d3611b08 Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Tue, 4 Jun 2019 18:11:15 +0200
Subject: [PATCH] [CL] Create class Output.
---
ChemistryLib/CreateOutput.cpp | 59 ++++++++++++++++++++
ChemistryLib/CreateOutput.h | 26 +++++++++
ChemistryLib/Output.h | 100 ++++++++++++++++++++++++++++++++++
3 files changed, 185 insertions(+)
create mode 100644 ChemistryLib/CreateOutput.cpp
create mode 100644 ChemistryLib/CreateOutput.h
create mode 100644 ChemistryLib/Output.h
diff --git a/ChemistryLib/CreateOutput.cpp b/ChemistryLib/CreateOutput.cpp
new file mode 100644
index 00000000000..e0678dd1c48
--- /dev/null
+++ b/ChemistryLib/CreateOutput.cpp
@@ -0,0 +1,59 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <numeric>
+#include "CreateOutput.h"
+
+namespace ChemistryLib
+{
+std::unique_ptr<Output> createOutput(
+ std::vector<Component> const& components,
+ std::vector<EquilibriumPhase> const& equilibrium_phases,
+ std::vector<KineticReactant> const& kinetic_reactants,
+ std::string const& project_file_name)
+{
+ // Mark which phreeqc output items will be held.
+ std::vector<OutputItem> accepted_items{{"pH", ItemType::pH},
+ {"pe", ItemType::pe}};
+ for (auto const& component : components)
+ accepted_items.emplace_back(component.name, ItemType::Component);
+ for (auto const& equilibrium_phase : equilibrium_phases)
+ accepted_items.emplace_back(equilibrium_phase.name,
+ ItemType::EquilibriumPhase);
+ for (auto const& kinetic_reactant : kinetic_reactants)
+ accepted_items.emplace_back(kinetic_reactant.name,
+ ItemType::KineticReactant);
+
+ // Record ids of which phreeqc output items will be dropped.
+ BasicOutputSetups basic_output_setups(project_file_name);
+ auto const num_dropped_basic_items =
+ basic_output_setups.getNumberOfDroppedItems();
+ std::vector<int> dropped_item_ids(num_dropped_basic_items);
+ std::iota(dropped_item_ids.begin(), dropped_item_ids.end(), 0);
+
+ auto const num_dvalue_equilibrium_phases = equilibrium_phases.size();
+ auto const num_dvalue_kinetic_reactants = kinetic_reactants.size();
+ int const num_dvalue_items =
+ num_dvalue_equilibrium_phases + num_dvalue_kinetic_reactants;
+
+ auto const num_basic_items =
+ basic_output_setups.getNumberOfItemsInDisplay();
+ auto const num_components = components.size();
+ auto dvalue_item_id = num_basic_items + num_components + 1;
+ for (int i = 0; i < num_dvalue_items; ++i)
+ {
+ dropped_item_ids.push_back(dvalue_item_id);
+ dvalue_item_id += 2 * (i + 1);
+ }
+
+ return std::make_unique<Output>(basic_output_setups,
+ std::move(accepted_items),
+ std::move(dropped_item_ids));
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/CreateOutput.h b/ChemistryLib/CreateOutput.h
new file mode 100644
index 00000000000..ae52db8b42a
--- /dev/null
+++ b/ChemistryLib/CreateOutput.h
@@ -0,0 +1,26 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <memory>
+
+#include "Output.h"
+#include "PhreeqcIOData/AqueousSolution.h"
+#include "PhreeqcIOData/EquilibriumPhase.h"
+#include "PhreeqcIOData/KineticReactant.h"
+
+namespace ChemistryLib
+{
+std::unique_ptr<Output> createOutput(
+ std::vector<Component> const& components,
+ std::vector<EquilibriumPhase> const& equilibrium_phases,
+ std::vector<KineticReactant> const& kinetic_reactants,
+ std::string const& project_file_name);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/Output.h b/ChemistryLib/Output.h
new file mode 100644
index 00000000000..8c947702d7e
--- /dev/null
+++ b/ChemistryLib/Output.h
@@ -0,0 +1,100 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <algorithm>
+#include <string>
+#include <vector>
+
+namespace ChemistryLib
+{
+class BasicOutputSetups
+{
+public:
+ BasicOutputSetups(std::string const& project_file_name)
+ : output_file(project_file_name + "_phreeqc.out")
+ {
+ }
+
+ int getNumberOfItemsInDisplay()
+ {
+ return display_simulation_id + display_state + display_solution_id +
+ display_distance + display_current_time + display_time_step +
+ display_pH + display_pe;
+ }
+
+ int getNumberOfDroppedItems()
+ {
+ return display_simulation_id + display_state + display_solution_id +
+ display_distance + display_current_time + display_time_step;
+ }
+
+ std::string const output_file;
+
+private:
+ static const bool display_simulation_id = false;
+ static const bool display_state = true;
+ static const bool display_solution_id = true;
+ static const bool display_distance = false;
+ static const bool display_current_time = false;
+ static const bool display_time_step = false;
+ static const bool display_pH = true;
+ static const bool display_pe = true;
+ static const bool use_high_precision = true;
+};
+
+enum class ItemType
+{
+ pH,
+ pe,
+ Component,
+ EquilibriumPhase,
+ KineticReactant
+};
+
+struct OutputItem
+{
+ OutputItem(std::string name_, ItemType item_type_)
+ : name(std::move(name_)), item_type(item_type_)
+ {
+ }
+
+ std::string const name;
+ ItemType const item_type;
+};
+
+struct Output
+{
+ Output(BasicOutputSetups basic_output_setups_,
+ std::vector<OutputItem>&& accepted_items_,
+ std::vector<int>&& dropped_item_ids_)
+ : basic_output_setups(basic_output_setups_),
+ accepted_items(std::move(accepted_items_)),
+ dropped_item_ids(std::move(dropped_item_ids_))
+ {
+ }
+
+ std::vector<OutputItem> getOutputItemsByItemType(ItemType item_type) const
+ {
+ std::vector<OutputItem> matching_items;
+ std::copy_if(accepted_items.cbegin(),
+ accepted_items.cend(),
+ std::back_inserter(matching_items),
+ [&item_type](OutputItem const& accepted_item) {
+ return accepted_item.item_type == item_type;
+ });
+ return matching_items;
+ }
+
+ BasicOutputSetups const basic_output_setups;
+ std::vector<OutputItem> const accepted_items;
+ std::vector<int> const dropped_item_ids;
+};
+} // namespace ChemistryLib
--
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