diff --git a/tests/testthat/test-simpol1.R b/tests/testthat/test-simpol1.R index 86ba1e1..ec6f1ec 100644 --- a/tests/testthat/test-simpol1.R +++ b/tests/testthat/test-simpol1.R @@ -15,3 +15,11 @@ test_that("isoprene is more volatile than glucose", { expect_gt(log10P_together[1], log10P_together[2]) expect_equal(log10P_together, log10P_separate) }) + +test_that("changing temperature does something", { + isoprene <- ChemmineR::read.SDFset(mol_example()[5]) + groups <- get_fx_groups(isoprene) + c_30 <- simpol1(groups, temp_c = 30)$log10_P + c_20 <- simpol1(groups, temp_c = 20)$log10_P + expect_gt(c_30, c_20) +})