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database.cpp
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Created
Sat, Oct 12, 10:47
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2 KB
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text/x-c
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Mon, Oct 14, 10:47 (2 d)
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blob
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rSPECMICP SpecMiCP / ReactMiCP
database.cpp
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/*-------------------------------------------------------
- Module : database
- File : database.cpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien Georget, Princeton University
---------------------------------------------------------*/
#include "database.hpp"
#include <iostream>
#include "selector.hpp"
#include "canonicalizer.hpp"
#include "switch_basis.hpp"
#include "mineral_selector.hpp"
#include "reader.hpp"
namespace
specmicp
{
namespace
database
{
void
Database
::
make_canonical
()
{
canonicalize_database
(
data
);
}
void
Database
::
change_basis
(
std
::
vector
<
int
>&
new_basis
)
{
BasisSwitcher
(
data
).
change_basis
(
new_basis
);
}
// this is a proxy to a DatabaseSelector
void
Database
::
remove_components
(
const
std
::
vector
<
int
>&
id_components_to_remove
)
{
DatabaseSelector
selector
(
data
);
selector
.
remove_component
(
id_components_to_remove
);
}
// this is a proxy to a DatabaseSelector
void
Database
::
keep_only_components
(
const
std
::
vector
<
int
>&
id_components_to_keep
)
{
DatabaseSelector
selector
(
data
);
selector
.
keep_only_component
(
id_components_to_keep
);
}
void
Database
::
minerals_keep_only
(
const
std
::
vector
<
std
::
string
>&
minerals_to_keep
)
{
MineralSelector
(
data
).
keep_only
(
minerals_to_keep
);
}
void
Database
::
swap_components
(
std
::
map
<
std
::
string
,
std
::
string
>&
swap_to_make
)
{
std
::
vector
<
int
>
id_swap
;
id_swap
.
reserve
(
data
->
nb_component
);
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
id_swap
.
push_back
(
i
);
}
for
(
auto
it
=
swap_to_make
.
begin
();
it
!=
swap_to_make
.
end
();
++
it
)
{
if
(
it
->
first
==
"H2O"
)
{
throw
std
::
invalid_argument
(
"Basis switch : water cannot be swapped from basis"
);
}
const
int
idc
=
safe_label_to_id
(
it
->
first
,
data
->
labels_basis
);
const
int
idaq
=
data
->
nb_component
+
label_to_id
(
it
->
second
,
data
->
labels_aqueous
);
id_swap
[
idc
]
=
idaq
;
}
change_basis
(
id_swap
);
}
void
Database
::
parse_database
(
std
::
string
filepath
)
{
DataReader
reader
(
filepath
);
reader
.
parse
();
set_database
(
reader
.
get_database
());
}
}
// end namespace database
}
// end namespace specmicp
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