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database.py
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Created
Sat, Aug 31, 17:40
Size
2 KB
Mime Type
text/x-python
Expires
Mon, Sep 2, 17:40 (2 d)
Engine
blob
Format
Raw Data
Handle
20324420
Attached To
rSPECMICP SpecMiCP / ReactMiCP
database.py
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#!/usr/bin/env python
import
unittest
as
ut
import
sys
lib_directory
=
"@python_module_path@"
database_path
=
b
"@database_path@"
sys
.
path
.
insert
(
0
,
lib_directory
)
import
specmicp.database
as
database
class
TestDatabase
(
ut
.
TestCase
):
def
test_init
(
self
):
db
=
database
.
DatabaseManager
(
database_path
)
self
.
assertTrue
(
db
.
is_canonical
())
self
.
assertTrue
(
db
.
nb_component
>
0
)
self
.
assertTrue
(
db
.
nb_aqueous
>
0
)
self
.
assertTrue
(
db
.
nb_mineral
>
0
)
def
test_access_aqueous
(
self
):
db
=
database
.
DatabaseManager
(
database_path
)
self
.
assertTrue
(
db
.
nb_aqueous
>
0
)
self
.
assertTrue
(
db
.
nb_aqueous
>
2
)
self
.
assertTrue
(
db
.
nb_component
>
3
)
label
=
db
.
aqueous_id_to_label
(
2
)
self
.
assertEqual
(
db
.
aqueous_label_to_id
(
label
),
2
)
self
.
assertIsNotNone
(
db
.
nu_aqueous
(
2
,
2
))
self
.
assertEqual
(
db
.
l_nu_aqueous
(
label
,
db
.
component_id_to_label
(
2
)),
db
.
nu_aqueous
(
2
,
2
))
self
.
assertIsNotNone
(
db
.
nu_aqueous
(
2
,
3
))
self
.
assertEqual
(
db
.
l_nu_aqueous
(
label
,
db
.
component_id_to_label
(
3
)),
db
.
nu_aqueous
(
2
,
3
))
def
test_access_mineral
(
self
):
db
=
database
.
DatabaseManager
(
database_path
)
self
.
assertTrue
(
db
.
nb_mineral
>
0
)
self
.
assertTrue
(
db
.
nb_mineral
>
2
)
self
.
assertTrue
(
db
.
nb_component
>
3
)
label
=
db
.
mineral_id_to_label
(
2
)
self
.
assertEqual
(
db
.
mineral_label_to_id
(
label
),
2
)
self
.
assertIsNotNone
(
db
.
nu_mineral
(
2
,
2
))
self
.
assertEqual
(
db
.
l_nu_mineral
(
label
,
db
.
component_id_to_label
(
2
)),
db
.
nu_mineral
(
2
,
2
))
self
.
assertIsNotNone
(
db
.
nu_mineral
(
2
,
3
))
self
.
assertEqual
(
db
.
l_nu_mineral
(
label
,
db
.
component_id_to_label
(
3
)),
db
.
nu_mineral
(
2
,
3
))
def
test_switch_basis
(
self
):
db
=
database
.
DatabaseManager
(
database_path
)
swapping
=
{
b
"H[+]"
:
b
"HO[-]"
,
b
"Al[3+]"
:
b
"Al(OH)4[-]"
}
db
.
swap_components
(
swapping
)
for
(
key
,
value
)
in
swapping
.
items
():
self
.
assertRaises
(
ValueError
,
db
.
component_label_to_id
,
key
)
self
.
assertNotEqual
(
db
.
aqueous_label_to_id
(
key
),
-
1
)
self
.
assertNotEqual
(
db
.
component_label_to_id
(
value
),
-
1
)
self
.
assertRaises
(
ValueError
,
db
.
aqueous_label_to_id
,
value
)
def
mineral_keep_only
(
self
):
db
=
database
.
DatabaseManager
(
database_path
)
mineral_to_keep
=
(
b
"Portlandite"
,
b
"Gypsum"
,
b
"Straetlingite"
)
logks
=
[
db
.
l_logk_mineral
(
mineral
)
for
mineral
in
mineral_to_keep
]
db
.
minerals_keep_only
(
mineral_to_keep
)
db
.
assertEqual
(
db
.
nb_mineral
,
3
)
for
i
in
range
(
db
.
nb_mineral
):
assertTrue
(
db
.
mineral_id_to_label
(
i
)
in
mineral_to_keep
)
assertTrue
(
db
.
logk_mineral
(
i
)
in
logks
)
if
__name__
==
'__main__'
:
ut
.
main
()
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