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python-RAT/tests/test_orso_utils.py at testing_matlab_engine · RascalSoftware/python-RAT · GitHub
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tests
/
test_orso_utils.py
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testing_matlab_engine
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python-RAT
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tests
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test_orso_utils.py
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"""Tests for the ratapi.utils.orso module."""
import
os
from
io
import
StringIO
from
pathlib
import
Path
import
numpy
as
np
import
pytest
from
orsopy
.
fileio
.
model_language
import
SampleModel
from
ratapi
.
examples
.
bayes_benchmark
.
bayes_benchmark
import
get_project
from
ratapi
.
project
import
Project
from
ratapi
.
utils
.
orso
import
ORSOProject
,
orso_model_to_rat
TEST_DIR_PATH
=
os
.
path
.
join
(
os
.
path
.
dirname
(
os
.
path
.
realpath
(
__file__
)),
"test_data"
)
@
pytest
.
fixture
def
bare_subs
():
"""The bare substrate project from the Bayes Benchmark example."""
return
get_project
()
@
pytest
.
fixture
def
prist
():
"""The project from the model data from prist5_10K_m_025.Rqz.ort"""
return
Project
.
load
(
Path
(
TEST_DIR_PATH
,
"prist.json"
))
@
pytest
.
mark
.
parametrize
(
"model"
,
[
"air | FeO2 0.75 | Fe 10 | Si"
,
"vacuum | 5 (O3 3 | He2 4) | SiO2 0.75 | Si"
,
"Si | 5 (O2 2 | 3 (D2O 1 | H2O 1)) | air"
,
],
)
@
pytest
.
mark
.
parametrize
(
"absorption"
, [
True
,
False
])
def
test_orso_model_to_rat
(
model
,
absorption
):
"""Test that orso_model_to_rat gives the expected parameters, layers and model."""
expected
=
SampleModel
(
model
).
resolve_to_layers
()[
1
:
-
1
]
expected_layers
=
[
layer
.
material
.
formula
for
layer
in
expected
]
expected_thicknesses
=
{
layer
.
material
.
formula
:
layer
.
thickness
for
layer
in
expected
}
expected_roughnesses
=
{
layer
.
material
.
formula
:
layer
.
roughness
for
layer
in
expected
}
actual
=
orso_model_to_rat
(
model
,
absorption
=
absorption
)
assert
actual
.
model
==
expected_layers
for
layer
in
actual
.
layers
:
assert
layer
.
name
in
expected_layers
for
layer
in
expected_layers
:
assert
layer
in
[
actual_layer
.
name
for
actual_layer
in
actual
.
layers
]
expected_parameters
=
[]
# get set of parameters
for
layer
in
set
(
expected_layers
):
expected_parameters
.
extend
([
f"
{
layer
}
Thickness"
,
f"
{
layer
}
Roughness"
,
f"
{
layer
}
SLD"
])
if
absorption
:
expected_parameters
.
append
(
f"
{
layer
}
SLD imaginary"
)
assert
actual
.
parameters
[
f"
{
layer
}
Thickness"
].
value
==
expected_thicknesses
[
layer
].
as_unit
(
"angstrom"
)
assert
actual
.
parameters
[
f"
{
layer
}
Roughness"
].
value
==
expected_roughnesses
[
layer
].
as_unit
(
"angstrom"
)
assert
set
(
p
.
name
for
p
in
actual
.
parameters
)
==
set
(
expected_parameters
)
@
pytest
.
mark
.
parametrize
(
"test_data"
,
[
"bare_substrate.ort"
,
"prist5_10K_m_025.Rqz.ort"
,
],
)
def
test_load_ort_data
(
test_data
):
"""Test that .ort data is loaded correctly."""
# manually get the test data for comparison
data_strings
=
[
""
]
parsing_data
=
False
with
Path
(
TEST_DIR_PATH
,
test_data
).
open
()
as
file
:
for
line
in
file
:
if
line
[
0
]
==
"#"
:
if
parsing_data
:
parsing_data
=
False
data_strings
.
append
(
""
)
else
:
continue
else
:
parsing_data
=
True
data_strings
[
-
1
]
+=
line
expected_data
=
list
(
map
(
lambda
s
:
np
.
loadtxt
(
StringIO
(
s
)),
data_strings
))
actual_data
=
ORSOProject
(
Path
(
TEST_DIR_PATH
,
test_data
)).
data
assert
len
(
actual_data
)
==
len
(
expected_data
)
for
actual_dataset
,
expected_dataset
in
zip
(
actual_data
,
expected_data
):
np
.
testing
.
assert_array_equal
(
actual_dataset
.
data
,
expected_dataset
)
@
pytest
.
mark
.
parametrize
(
"test_data, expected_data"
,
[
[
"bare_substrate.ort"
,
"bare_substrate.json"
],
[
"prist5_10K_m_025.Rqz.ort"
,
"prist.json"
],
],
)
def
test_load_ort_project
(
test_data
,
expected_data
):
"""Test that a project with model data is loaded correctly."""
ort_data
=
ORSOProject
(
Path
(
TEST_DIR_PATH
,
test_data
))
sample
=
ort_data
.
samples
[
0
]
exp_project
=
Project
.
load
(
Path
(
TEST_DIR_PATH
,
expected_data
))
for
class_list
in
[
"bulk_in"
,
"bulk_out"
]:
assert
getattr
(
sample
,
class_list
)
==
getattr
(
exp_project
,
class_list
)[
0
]
assert
sample
.
parameters
==
exp_project
.
parameters
[
1
:]
assert
sample
.
layers
==
exp_project
.
layers
for
data
,
exp_data
in
zip
(
ort_data
.
data
,
exp_project
.
data
[
1
:]):
np
.
testing
.
assert_array_equal
(
data
.
data
,
exp_data
.
data
)
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