library(ptm) context("S-Aromatic Motifs") ## ----------------------------------------------- ## # Testing the saro.dist # ## ----------------------------------------------- ## test_that('saro.dist() works properly', { a <- saro.dist('1cll', rawdata = TRUE) b <- saro.dist('3ug0') c <- saro.dist('2lo1') d <- saro.dist('xxxx') expect_equal(typeof(a), 'list') expect_equal(class(a[[1]]), 'data.frame') expect_equal(nrow(a[[1]]), 9) expect_equal(ncol(a[[1]]), 10) expect_equal(class(a[[2]]), 'data.frame') expect_equal(nrow(a[[2]]), 9) expect_equal(typeof(b), 'list') expect_equal(class(b), 'data.frame') expect_equal(nrow(b), 3) expect_equal(ncol(b), 10) expect_true(is.na(b$Wd[1])) expect_true(is.null(d)) }) ## ----------------------------------------------- ## # Testing the saro.geometry # ## ----------------------------------------------- ## test_that('saro.geometry() works properly', { a <- saro.geometry('1cll', rA = 145, rB = 141) b <- saro.geometry('3ug0', rA = 74, rB = 78) c <- saro.geometry(pdb = '1d0g', rA = 99, chainA = 'R', rB = 237, chainB = 'A') d <- saro.geometry('xxxx', rA = 1, rB = 5) expect_equal(typeof(a), 'list') expect_equal(class(a), 'data.frame') expect_equal(nrow(a), 2) expect_equal(ncol(a), 8) expect_equal(a$resid[1], 'MET') expect_equal(a$resid[2], 'PHE') expect_lt(a$length[2], 7) expect_equal(typeof(b), 'list') expect_equal(class(b), 'data.frame') expect_equal(nrow(b), 2) expect_equal(ncol(b), 8) expect_equal(b$resid[1], 'MET') expect_equal(b$resid[2], 'TYR') expect_lt(b$length[2], 7) expect_equal(typeof(c), 'list') expect_equal(class(c), 'data.frame') expect_equal(nrow(c), 2) expect_equal(ncol(c), 8) expect_equal(c$resid[1], 'MET') expect_equal(c$resid[2], 'TYR') expect_lt(c$length[2], 7) expect_true(is.null(d)) }) ## ----------------------------------------------- ## # Testing the saro.motif # ## ----------------------------------------------- ## test_that('saro.motif() works properly', { a <- saro.motif('1cll', onlySaro = FALSE) b <- saro.motif(pdb = '1d0g', threshold = 5) c <- saro.motif(pdb = '2lo1', threshold = 7) # No motifs d <- saro.motif('xxxx') expect_equal(class(a), 'data.frame') expect_equal(nrow(a), 10) expect_true(max(a$Length, na.rm = TRUE) < 7) expect_equal(class(b), 'data.frame') expect_equal(nrow(b), 12) expect_true(max(b$Length) < 5) expect_is(c, 'data.frame') expect_equal(nrow(c), 0) expect_equal(ncol(c), 4) expect_true(is.null(d)) })