tests/testthat/test-enrich_wshw.R

In metabodecon: Deconvolution and Alignment of 1d NMR Spectra

test_that("enrich_wshw works", {
    ppm <- c(4.7, 3.4, 2.1, 0.8, -0.5, -1.8, -3.1, -4.4)
    n <- length(ppm)
    ppm_nstep <- (max(ppm) - min(ppm)) / (n)
    ispec <- structure(list(ppm = ppm, n = n, ppm_nstep = ppm_nstep), class = "ispec")
    wsr <- enrich_wshw(wshw = 0.2, ispec)
    # Below results are incorrect but expected nonetheless to maintain backwards
    # compatibility. For details see 'CHECK-3: water signal calculation' from
    # TODOS.md. (Update 2025-09-14: TODOS are no longer tracked in TODOS.md, but
    # outside of the repository. To retrieve the last actively maintained
    # version of `TODOS.md`, checkout commit 8b1f61b, i.e., v1.5.0.)
    expect_equal(rev(wsr), list(
        hwidth_dp = 0.175824175824176, # hwidth_ppm / spec$ppm_nstep
        center_dp = 4, # spec$n / 2
        right_dp = 4.17582417582418, # center_dp + hwidth_dp
        left_dp = 3.82417582417582, # center_dp - hwidth_dp
        hwidth_ppm = 0.2, # wshw
        center_ppm = 0.8, # spec$ppm[center_dp]
        right_ppm = 0.8, # spec$ppm[right_dp]
        left_ppm = 2.1 # spec$ppm[left_dp]
    ))
    wsr2 <- enrich_wshw2(wshw = 0.2, cs = ppm)
    expect_equal(wsr2, wsr)
})