test: Add test for ChemoSpec_to_hyperSpec and inverse

tests/testthat.R

+# This file is part of the standard setup for testthat.
+# It is recommended that you do not modify it.
+#
+# Where should you do additional test configuration?
+# Learn more about the roles of various files in:
+# * https://r-pkgs.org/tests.html
+# * https://testthat.r-lib.org/reference/test_package.html#special-files
+
+library(testthat)
+library(VISOR)
+
+test_check("VISOR")

tests/testthat/test-ChemoSpec_to_hyperSpec.R

+test_that("ChemoSpec ➡️ hyperSpec: SrE.IR", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(ChemoSpec)
+  })
+
+  data("SrE.IR")
+
+  hy <- ChemoSpec_to_hyperSpec(SrE.IR)
+
+  expect_s4_class(hy, "hyperSpec")
+})
+
+test_that("ChemoSpec ➡️ hyperSpec: SrE.NMR", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(ChemoSpec)
+  })
+
+  data("SrE.NMR")
+
+
+  hy <- ChemoSpec_to_hyperSpec(SrE.NMR)
+
+  expect_s4_class(hy, "hyperSpec")
+})
+
+test_that("ChemoSpec ➡️ hyperSpec: metMUD1", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(ChemoSpec)
+  })
+
+  data("metMUD1")
+
+  hy <- ChemoSpec_to_hyperSpec(metMUD1)
+
+  expect_s4_class(hy, "hyperSpec")
+})
+
+test_that("ChemoSpec ➡️ hyperSpec: metMUD2", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(ChemoSpec)
+  })
+
+  data("metMUD2")
+
+  hy <- ChemoSpec_to_hyperSpec(metMUD2)
+
+  expect_s4_class(hy, "hyperSpec")
+})
+
+test_that("ChemoSpec ➡️ hyperSpec: alignMUD", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(ChemoSpec)
+  })
+
+  data("alignMUD")
+
+  hy <- ChemoSpec_to_hyperSpec(alignMUD)
+
+  expect_s4_class(hy, "hyperSpec")
+})
+

tests/testthat/test-hyperSpec_to_ChemoSpec.R

+test_that("hyperSpec ➡️ ChemoSpec: flu", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(hyperSpec)
+  })
+
+  data(flu)
+
+  suppressMessages({
+    hyperSpec_to_ChemoSpec(
+      flu,
+      names = 1:6 |> as.character(),
+      groups = LETTERS[1:6] |> as.factor()
+    )
+  })
+
+  expect(TRUE, "Should stop if chkSpectra fails")
+})
+
+test_that("hyperSpec ➡️ ChemoSpec: laser", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(hyperSpec)
+  })
+
+  data(laser)
+
+  suppressMessages({
+    hyperSpec_to_ChemoSpec(
+      laser,
+      names = 1:84 |> as.character(),
+      groups = rep("A", 84) |> as.factor()
+    )
+  })
+
+  expect(TRUE, "Should stop if chkSpectra fails")
+})
+
+test_that("hyperSpec ➡️ ChemoSpec: paracetamol", {
+  skip("ChemoSpec does not support duplicate frequencies")
+})
+
+test_that("hyperSpec ➡️ ChemoSpec: barbiturates", {
+  skip_if_not_installed("hyperSpec")
+  skip_if_not_installed("ChemoSpecUtils")
+
+  suppressPackageStartupMessages({
+    library(hyperSpec)
+  })
+
+  data(barbiturates)
+
+  suppressMessages({
+    b <- barbiturates |> hyperSpec::collapse()
+    b[[is.na(b)]] <- 0
+
+    hyperSpec_to_ChemoSpec(
+      b,
+      names = 1:5 |> as.character(),
+      groups = LETTERS[1:5] |> as.factor()
+    )
+  })
+
+  expect(TRUE, "Should stop if chkSpectra fails")
+})