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selector.cpp
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Fri, May 17, 17:33
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text/x-c
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Sun, May 19, 17:33 (2 d)
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rSPECMICP SpecMiCP / ReactMiCP
selector.cpp
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/*-------------------------------------------------------
- Module : database
- File : selector.cpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien Georget, Princeton University
---------------------------------------------------------*/
#include "selector.hpp"
namespace
specmicp
{
namespace
database
{
void
DatabaseSelector
::
remove_component
(
const
std
::
vector
<
int
>&
id_component_to_remove
)
{
analyse_component
(
id_component_to_remove
);
select_aqueous
(
id_component_to_remove
);
select_minerals
(
id_component_to_remove
);
select_minerals_kinetic
(
id_component_to_remove
);
if
(
data
->
nb_gas
!=
0
)
select_gas
(
id_component_to_remove
);
select_components
();
}
void
DatabaseSelector
::
analyse_component
(
const
std
::
vector
<
int
>
&
id_component_to_remove
)
{
for
(
auto
it
=
id_component_to_remove
.
begin
();
it
!=
id_component_to_remove
.
end
();
++
it
)
{
m_is_component_to_remove
[
*
it
]
=
true
;
}
m_nb_component_to_keep
=
data
->
nb_component
-
id_component_to_remove
.
size
();
int
new_i
=
0
;
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
if
(
is_component_to_remove
(
i
))
continue
;
data
->
param_aq
.
row
(
new_i
)
=
data
->
param_aq
.
row
(
i
);
data
->
molar_mass_basis
(
new_i
)
=
data
->
molar_mass_basis
(
i
);
++
new_i
;
}
assert
(
new_i
==
nb_component_to_keep
());
data
->
molar_mass_basis
.
conservativeResize
(
nb_component_to_keep
());
}
void
DatabaseSelector
::
select_aqueous
(
const
std
::
vector
<
int
>&
id_component_to_remove
)
{
// first we select which aqueous species we should remove
std
::
vector
<
bool
>
aqueous_to_remove
(
data
->
nb_aqueous
,
false
);
for
(
int
j
=
0
;
j
<
data
->
nb_aqueous
;
++
j
)
{
for
(
auto
it
=
id_component_to_remove
.
begin
();
it
!=
id_component_to_remove
.
end
();
++
it
)
{
if
(
data
->
nu_aqueous
(
j
,
*
it
)
!=
0
)
{
aqueous_to_remove
[
j
]
=
true
;
break
;
}
}
}
// then we remove them, in two steps
const
int
nb_aq_to_keep
=
std
::
count
(
aqueous_to_remove
.
begin
(),
aqueous_to_remove
.
end
(),
false
);
int
new_j
=
0
;
// 1) first we copy data in the beginning of the arrays
for
(
int
j
=
0
;
j
<
data
->
nb_aqueous
;
++
j
)
{
if
(
aqueous_to_remove
[
j
])
continue
;
data
->
logk_aqueous
(
new_j
)
=
data
->
logk_aqueous
(
j
);
data
->
param_aq
.
row
(
nb_component_to_keep
()
+
new_j
)
=
data
->
param_aq
.
row
(
data
->
nb_component
+
j
);
data
->
labels_aqueous
[
new_j
]
=
data
->
labels_aqueous
[
j
];
int
new_i
=
0
;
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
if
(
is_component_to_remove
(
i
))
continue
;
data
->
nu_aqueous
(
new_j
,
new_i
)
=
data
->
nu_aqueous
(
j
,
i
);
++
new_i
;
}
assert
(
new_i
==
nb_component_to_keep
());
++
new_j
;
}
assert
(
new_j
==
nb_aq_to_keep
);
// 2) then we resize the arrays
data
->
nu_aqueous
.
conservativeResize
(
nb_aq_to_keep
,
nb_component_to_keep
());
data
->
logk_aqueous
.
conservativeResize
(
nb_aq_to_keep
);
data
->
labels_aqueous
.
resize
(
nb_aq_to_keep
);
data
->
param_aq
.
conservativeResize
(
nb_component_to_keep
()
+
nb_aq_to_keep
,
Eigen
::
NoChange
);
data
->
nb_aqueous
=
nb_aq_to_keep
;
// By doing in this order, we avoid bulk copy of arrays
}
void
DatabaseSelector
::
select_minerals
(
const
std
::
vector
<
int
>&
id_component_to_remove
)
{
// first we select which minerals we should remove
std
::
vector
<
bool
>
minerals_to_remove
(
data
->
nb_mineral
,
false
);
for
(
int
m
=
0
;
m
<
data
->
nb_mineral
;
++
m
)
{
for
(
auto
it
=
id_component_to_remove
.
begin
();
it
!=
id_component_to_remove
.
end
();
++
it
)
{
if
(
data
->
nu_mineral
(
m
,
*
it
)
!=
0
)
{
minerals_to_remove
[
m
]
=
true
;
break
;
}
}
}
// then we remove them, in two steps
const
int
nb_min_to_keep
=
std
::
count
(
minerals_to_remove
.
begin
(),
minerals_to_remove
.
end
(),
false
);
int
new_m
=
0
;
// 1) first we copy data in the beginning of the arrays
for
(
int
m
=
0
;
m
<
data
->
nb_mineral
;
++
m
)
{
if
(
minerals_to_remove
[
m
])
continue
;
data
->
logk_mineral
(
new_m
)
=
data
->
logk_mineral
(
m
);
data
->
labels_minerals
[
new_m
]
=
data
->
labels_minerals
[
m
];
data
->
_molar_volume_mineral
(
new_m
)
=
data
->
_molar_volume_mineral
(
m
);
int
new_i
=
0
;
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
if
(
is_component_to_remove
(
i
))
continue
;
data
->
nu_mineral
(
new_m
,
new_i
)
=
data
->
nu_mineral
(
m
,
i
);
++
new_i
;
}
assert
(
new_i
==
nb_component_to_keep
());
++
new_m
;
}
assert
(
new_m
==
nb_min_to_keep
);
// 2) then we resize the arrays
data
->
nu_mineral
.
conservativeResize
(
nb_min_to_keep
,
nb_component_to_keep
());
data
->
logk_mineral
.
conservativeResize
(
nb_min_to_keep
);
data
->
labels_minerals
.
resize
(
nb_min_to_keep
);
data
->
_molar_volume_mineral
.
conservativeResize
(
nb_min_to_keep
);
data
->
nb_mineral
=
nb_min_to_keep
;
// By doing in this order, we avoid bulk copy of arrays
}
void
DatabaseSelector
::
select_minerals_kinetic
(
const
std
::
vector
<
int
>&
id_component_to_remove
)
{
// first we select which minerals we should remove
std
::
vector
<
bool
>
minerals_to_remove
(
data
->
nb_mineral_kinetic
,
false
);
for
(
int
m
=
0
;
m
<
data
->
nb_mineral_kinetic
;
++
m
)
{
for
(
auto
it
=
id_component_to_remove
.
begin
();
it
!=
id_component_to_remove
.
end
();
++
it
)
{
if
(
data
->
nu_mineral_kinetic
(
m
,
*
it
)
!=
0
)
{
minerals_to_remove
[
m
]
=
true
;
break
;
}
}
}
// then we remove them, in two steps
const
int
nb_min_to_keep
=
std
::
count
(
minerals_to_remove
.
begin
(),
minerals_to_remove
.
end
(),
false
);
int
new_m
=
0
;
// 1) first we copy data in the beginning of the arrays
for
(
int
m
=
0
;
m
<
data
->
nb_mineral_kinetic
;
++
m
)
{
if
(
minerals_to_remove
[
m
])
continue
;
data
->
logk_mineral_kinetic
(
new_m
)
=
data
->
logk_mineral_kinetic
(
m
);
data
->
labels_minerals_kinetic
[
new_m
]
=
data
->
labels_minerals_kinetic
[
m
];
data
->
_molar_volume_mineral_kinetic
(
new_m
)
=
data
->
_molar_volume_mineral_kinetic
(
m
);
int
new_i
=
0
;
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
if
(
is_component_to_remove
(
i
))
continue
;
data
->
nu_mineral_kinetic
(
new_m
,
new_i
)
=
data
->
nu_mineral_kinetic
(
m
,
i
);
++
new_i
;
}
assert
(
new_i
==
nb_component_to_keep
());
++
new_m
;
}
assert
(
new_m
==
nb_min_to_keep
);
// 2) then we resize the arrays
data
->
nu_mineral_kinetic
.
conservativeResize
(
nb_min_to_keep
,
nb_component_to_keep
());
data
->
logk_mineral_kinetic
.
conservativeResize
(
nb_min_to_keep
);
data
->
labels_minerals_kinetic
.
resize
(
nb_min_to_keep
);
data
->
_molar_volume_mineral_kinetic
.
conservativeResize
(
nb_min_to_keep
);
data
->
nb_mineral_kinetic
=
nb_min_to_keep
;
// By doing in this order, we avoid bulk copy of arrays
}
void
DatabaseSelector
::
select_gas
(
const
std
::
vector
<
int
>&
id_component_to_remove
)
{
// first we select which aqueous species we should remove
std
::
vector
<
bool
>
gas_to_remove
(
data
->
nb_gas
,
false
);
for
(
int
j
=
0
;
j
<
data
->
nb_gas
;
++
j
)
{
for
(
auto
it
=
id_component_to_remove
.
begin
();
it
!=
id_component_to_remove
.
end
();
++
it
)
{
if
(
data
->
nu_gas
(
j
,
*
it
)
!=
0
)
{
gas_to_remove
[
j
]
=
true
;
break
;
}
}
}
// then we remove them, in two steps
const
int
nb_gas_to_keep
=
std
::
count
(
gas_to_remove
.
begin
(),
gas_to_remove
.
end
(),
false
);
int
new_j
=
0
;
// 1) first we copy data in the beginning of the arrays
for
(
int
j
=
0
;
j
<
data
->
nb_gas
;
++
j
)
{
if
(
gas_to_remove
[
j
])
continue
;
data
->
logk_gas
(
new_j
)
=
data
->
logk_gas
(
j
);
data
->
labels_gas
[
new_j
]
=
data
->
labels_gas
[
j
];
int
new_i
=
0
;
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
if
(
is_component_to_remove
(
i
))
continue
;
data
->
nu_gas
(
new_j
,
new_i
)
=
data
->
nu_gas
(
j
,
i
);
++
new_i
;
}
assert
(
new_i
==
nb_component_to_keep
());
++
new_j
;
}
assert
(
new_j
==
nb_gas_to_keep
);
// 2) then we resize the arrays
data
->
nu_gas
.
conservativeResize
(
nb_gas_to_keep
,
nb_component_to_keep
());
data
->
logk_gas
.
conservativeResize
(
nb_gas_to_keep
);
data
->
labels_gas
.
resize
(
nb_gas_to_keep
);
data
->
nb_gas
=
nb_gas_to_keep
;
// By doing in this order, we avoid bulk copy of arrays
}
void
DatabaseSelector
::
select_components
()
{
int
new_i
=
0
;
for
(
int
i
=
0
;
i
<
data
->
nb_component
;
++
i
)
{
if
(
is_component_to_remove
(
i
))
continue
;
data
->
labels_basis
[
new_i
]
=
data
->
labels_basis
[
i
];
++
new_i
;
}
assert
(
new_i
==
nb_component_to_keep
());
data
->
labels_basis
.
resize
(
nb_component_to_keep
());
data
->
nb_component
=
nb_component_to_keep
();
}
void
DatabaseSelector
::
keep_only_component
(
const
std
::
vector
<
int
>&
id_to_keep
)
{
// First build the list of components to remove
std
::
vector
<
int
>
id_to_remove
;
id_to_remove
.
reserve
(
data
->
nb_component
-
id_to_keep
.
size
());
for
(
int
id
=
0
;
id
<
data
->
nb_component
;
++
id
)
{
auto
search
=
std
::
find
(
id_to_keep
.
begin
(),
id_to_keep
.
end
(),
id
);
if
(
search
==
id_to_keep
.
end
())
id_to_remove
.
push_back
(
id
);
}
// Then remove them
remove_component
(
id_to_remove
);
}
}
// end namespace database
}
// end namespace specmicp
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