test_that("Calculations are correct", { ex_dat <- generate_numeric_test_data() exp <- 1 - (sum((ex_dat$obs - ex_dat$pred)^2) / sum((ex_dat$obs - mean(ex_dat$obs))^2)) expect_equal( rsq_trad_vec(truth = ex_dat$obs, estimate = ex_dat$pred), exp ) }) test_that("both interfaces gives the same results", { ex_dat <- generate_numeric_test_data() expect_identical( rsq_trad_vec(ex_dat$obs, ex_dat$pred), rsq_trad(ex_dat, obs, pred)[[".estimate"]], ) }) test_that("Calculations handles NAs", { ex_dat <- generate_numeric_test_data() na_ind <- 1:10 ex_dat$pred[na_ind] <- NA exp <- 1 - (sum((ex_dat$obs[-na_ind] - ex_dat$pred[-na_ind])^2) / sum((ex_dat$obs[-na_ind] - mean(ex_dat$obs[-na_ind]))^2)) expect_identical( rsq_trad_vec(ex_dat$obs, ex_dat$pred, na_rm = FALSE), NA_real_ ) expect_equal( rsq_trad_vec(truth = ex_dat$obs, estimate = ex_dat$pred), exp ) }) test_that("Case weights calculations are correct", { solubility_test$weights <- read_weights_solubility_test() expect_equal( rsq_trad_vec( truth = solubility_test$solubility, estimate = solubility_test$prediction, case_weights = solubility_test$weights ), read_pydata("py-rsq-trad")$case_weight ) }) test_that("works with hardhat case weights", { solubility_test$weights <- floor(read_weights_solubility_test()) df <- solubility_test imp_wgt <- hardhat::importance_weights(df$weights) freq_wgt <- hardhat::frequency_weights(df$weights) expect_no_error( rsq_trad_vec(df$solubility, df$prediction, case_weights = imp_wgt) ) expect_no_error( rsq_trad_vec(df$solubility, df$prediction, case_weights = freq_wgt) ) }) test_that("na_rm argument check", { expect_snapshot( error = TRUE, rsq_trad_vec(1, 1, na_rm = "yes") ) }) test_that("range values are correct", { direction <- metric_direction(rsq_trad) range <- metric_range(rsq_trad) perfect <- ifelse(direction == "minimize", range[1], range[2]) worst <- ifelse(direction == "minimize", range[2], range[1]) df <- tibble::tibble( truth = c(5, 6, 2, 6, 4, 1, 3) ) df$estimate <- df$truth df$off <- df$truth + 1 expect_identical( rsq_trad_vec(df$truth, df$estimate), perfect ) if (direction == "minimize") { expect_gt(rsq_trad_vec(df$truth, df$off), perfect) expect_lt(rsq_trad_vec(df$truth, df$off), worst) } if (direction == "maximize") { expect_lt(rsq_trad_vec(df$truth, df$off), perfect) expect_gt(rsq_trad_vec(df$truth, df$off), worst) } })