Homec4science
Diffusion SpecMiCP / ReactMiCP (database) Browse

specmicp/src/database/oxydo_selector.cpp
9641dcf37708database

Last Change
Raw File

oxydo_selector.cpp
View Options

/*-------------------------------------------------------
Copyright (c) 2014,2015 Fabien Georget <fabieng@princeton.edu>, Princeton University
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright
notice, this list of conditions and the following disclaimer in the
documentation and/or other materials provided with the distribution.
* Neither the name of the Princeton University nor the
names of its contributors may be used to endorse or promote products
derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
---------------------------------------------------------*/
#include "oxydo_selector.hpp"
namespace specmicp {
namespace database {
void OxydoSelector::remove_half_cells(const std::vector<std::string>& list_components)
{
std::vector<index_t> list_id_components(list_components.size());
for (auto i=0; i<list_components.size(); ++i)
{
list_id_components[i] = safe_component_label_to_id(list_components[i]);
}
remove_half_cells(list_id_components);
}
void OxydoSelector::remove_half_cells(const std::vector<index_t>& list_components)
{
remove_half_cells_secondary(&(data->aqueous), list_components);
remove_half_cells_secondary(&(data->sorbed), list_components);
remove_half_cells_secondary(&(data->gas), list_components);
remove_half_cells_secondary(&(data->minerals), list_components);
remove_half_cells_secondary(&(data->minerals_kinetic), list_components);
}
//! \brief Remove the half-cells reaction for the aqueous species
void OxydoSelector::remove_half_cells_secondary(
ReactiveSpeciesList* slist,
const std::vector<index_t>& list_components)
{
// first we select the species to remove
std::vector<bool> to_remove(slist->size(), false);
for (auto id: slist->range())
{
if (slist->nu_ji(id, DataContainer::electron_index()) == 0.0) continue;
for (const auto& component: list_components)
{
if (slist->nu_ji(id, component) != 0.0)
to_remove[id] = true;
}
}
// then we remove them, in two steps
const auto nb_to_keep = std::count(to_remove.cbegin(), to_remove.cend(), false);
auto new_j = 0;
// 1) first we copy data in the beginning of the arrays
for (index_t j: slist->range())
{
if (to_remove[j]) continue;
slist->move_erase(j, new_j);
++new_j;
}
specmicp_assert(new_j == nb_to_keep);
// 2) then we resize the arrays
slist->resize(nb_to_keep);
slist->set_valid();
}
} // end namespace database
} // end namespace specmicp
c4science · Help