context('calculation tools')
test_that('calcAccurateMass works',{
am <- calcAccurateMass('C4H5O5',charge = 0)
expect_equal(am,133.0137)
})
test_that('calculate accurate mass with charge != 0',{
am <- calcAccurateMass('C4H5O5',charge = 1)
expect_equal(am,133.01315)
})
test_that('calcM works',{
M <- calcM(
118.08626,
adduct = '[M+H]1+',
isotope = '13C',
transformation = 'M - [O] + [NH2]')
expect_equal(M,116.05182)
})
test_that('calcM errors when incorrect adduct specified',{
expect_error(calcM(
118.08626,
adduct = 'wrong',
isotope = '13C',
transformation = 'M - [O] + [NH2]'))
})
test_that('calcM errors when incorrect isotope specified',{
expect_error(calcM(
118.08626,
adduct = '[M+H]1+',
isotope = 'wrong',
transformation = 'M - [O] + [NH2]'))
})
test_that('calcM errors when incorrect transformation specified',{
expect_error(calcM(
118.08626,
adduct = '[M+H]1+',
isotope = '13C',
transformation = 'wrong'))
})
test_that('calcMZ works',{
mz <- calcMZ(
116.05182,
adduct = '[M+H]1+',
isotope = '13C',
transformation = 'M - [O] + [NH2]')
expect_equal(mz,118.08626)
})
test_that('calcMZ errors when incorrect adduct specified',{
expect_error(calcMZ(
116.05182,
adduct = 'wrong',
isotope = '13C',
transformation = 'M - [O] + [NH2]'))
})
test_that('calcMZ errors when incorrect isotope specified',{
expect_error(calcMZ(
116.05182,
adduct = '[M+H]1+',
isotope = 'wrong',
transformation = 'M - [O] + [NH2]'))
})
test_that('calcMZ errors when incorrect transformation specified',{
expect_error(calcMZ(
116.05182,
adduct = '[M+H]1+',
isotope = '13C',
transformation = 'wrong'))
})
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