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Environmental Cheminformatics
shinyscreen
Commits
89cfaa81
Commit
89cfaa81
authored
1 year ago
by
Todor Kondić
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Test for `narrow_summ' and start testing `make_eic_ms1_plot'.
parent
07b4dcc2
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tests/testthat/_snaps/plotting.md
+26
-0
26 additions, 0 deletions
tests/testthat/_snaps/plotting.md
tests/testthat/setup-plotting.R
+6
-1
6 additions, 1 deletion
tests/testthat/setup-plotting.R
tests/testthat/test-plotting.R
+15
-7
15 additions, 7 deletions
tests/testthat/test-plotting.R
with
47 additions
and
8 deletions
tests/testthat/_snaps/plotting.md
0 → 100644
+
26
−
0
View file @
89cfaa81
# narrow_summ
Code
ns
Output
set ID set ID adduct tag mz ms1_rt ms1_int Name
1: AAs 4 AAs 4 [M+H]+ AA 120.0655 4 70481520 Threonine
2: AAs 4 AAs 4 [M+H]+ AA 120.0655 4 70481520 Threonine
3: AAs 4 AAs 4 [M+H]+ AA 120.0655 4 70481520 Threonine
4: AAs 4 AAs 4 [M+H]+ KO 120.0655 4 80851056 Threonine
5: AAs 4 AAs 4 [M+H]+ KO 120.0655 4 80851056 Threonine
6: AAs 4 AAs 4 [M+H]+ KO 120.0655 4 80851056 Threonine
7: AAs 4 AAs 4 [M+H]+ WT 120.0655 5 68987250 Threonine
8: AAs 4 AAs 4 [M+H]+ WT 120.0655 5 68987250 Threonine
9: AAs 4 AAs 4 [M+H]+ WT 120.0655 5 68987250 Threonine
SMILES qa_ms1_exists scan ms2_sel
1: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000058 FALSE
2: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000059 TRUE
3: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000060 FALSE
4: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000267 FALSE
5: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000268 TRUE
6: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000269 FALSE
7: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000477 FALSE
8: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000478 TRUE
9: C[C@@H](O)[C@H](N)C(O)=O TRUE F1.S000479 FALSE
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tests/testthat/setup-plotting.R
+
6
−
1
View file @
89cfaa81
PLOTTING_STATE
=
readRDS
(
system.file
(
package
=
"shinyscreen"
,
"testdata"
,
"plotting-state.rds"
))
pre_test_state
=
readRDS
(
system.file
(
package
=
"shinyscreen"
,
"testdata"
,
"plotting-state.rds"
))
synthetise_cgm_ms1
<-
function
(
n
,
fac
,
shift
)
{
...
...
@@ -127,3 +127,8 @@ fix_testing_state_conf <- function(conf) {
## dt = empty_cgram_ms1(
## }
pre_test_state
$
db
=
synthetise_pseudo_state_db
(
pre_test_state
$
db
)
pre_test_state
$
conf
=
fix_testing_state_conf
(
pre_test_state
$
conf
)
pre_test_state
=
prescreen
(
pre_test_state
)
PLOTTING_TEST_STATE
=
pre_test_state
rm
(
pre_test_state
)
This diff is collapsed.
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tests/testthat/test-plotting.R
+
15
−
7
View file @
89cfaa81
test_that
(
"get_data_from_key"
,{
m
=
PLOTTING_STATE
m
$
db
=
synthetise_pseudo_state_db
(
m
$
db
)
m
$
conf
=
fix_testing_state_conf
(
m
$
conf
)
m
=
prescreen
(
m
)
browser
()
expect_identical
(
1L
,
1L
)
test_that
(
"narrow_summ"
,{
m
=
PLOTTING_TEST_STATE
## kvals = list(set="AAs",ID="5") # 5 is interesting (isobars with 19)
kvals
=
list
(
set
=
"AAs"
,
ID
=
"4"
)
labs
=
c
(
"adduct"
,
"tag"
)
ns
=
narrow_summ
(
db
=
m
$
db
,
m
$
out
$
tab
$
summ
,
kvals
,
labs
,
"mz"
,
"ms1_rt"
,
"ms1_int"
,
"Name"
,
"SMILES"
,
"qa_ms1_exists"
,
"scan"
,
"ms2_sel"
)
expect_snapshot
(
ns
)
})
test_that
(
"make_eic_ms1_plot"
,{
m
=
PLOTTING_TEST_STATE
kvals
=
list
(
set
=
"AAs"
,
ID
=
"4"
)
labs
=
c
(
"adduct"
,
"tag"
)
plt
=
make_eic_ms1_plot
(
db
=
m
$
db
,
m
$
db
$
extr
$
cgm
$
ms1
,
m
$
out
$
tab
$
summ
,
kvals
,
labs
)
expect_equal
(
1
,
1
)
})
...
...
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