Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F85088289
database.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Sep 26, 17:05
Size
2 KB
Mime Type
text/x-c
Expires
Sat, Sep 28, 17:05 (2 d)
Engine
blob
Format
Raw Data
Handle
21120877
Attached To
rSPECMICP SpecMiCP / ReactMiCP
database.cpp
View Options
/*-------------------------------------------------------
- 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
Event Timeline
Log In to Comment