Merge pull request #52 from meowcat/patch-1

Update chemFormula.R, fixing #51
rformassspectrometry · Feb 11, 2022 · 4c18c07 · 4c18c07
2 parents e3a622b + 869a4ab
commit 4c18c07
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Showing 3 changed files with 11 additions and 2 deletions.
diff --git a/DESCRIPTION b/DESCRIPTION
@@ -27,7 +27,11 @@ Authors@R:
       person(given = "Sebastian", family = "Gibb",
                      email = "mail@sebastiangibb.de",
                      role = "ctb",
-                     comment = c(ORCID = "0000-0001-7406-4443")))
+                     comment = c(ORCID = "0000-0001-7406-4443")),
+      person(given = "Michael", family = "Stravs",
+                     email = "stravsmi@eawag.ch",
+                     role = "ctb",
+                     comment = c(ORCID = "0000-0002-1426-8572")))
 Depends:
     R (>= 4.0)
 Imports:

diff --git a/R/chemFormula.R b/R/chemFormula.R
@@ -170,7 +170,7 @@ standardizeFormula <- function(x) {
 #' containsElements("C6H12O6", "NH3")
 containsElements <- function(x, y) {
     mapply(
-        FUN = function(xx, yy)all(.sum_elements(c(xx, -yy)) > 0),
+        FUN = function(xx, yy)all(.sum_elements(c(xx, -yy)) >= 0),
         xx = countElements(x), yy = countElements(y),
         SIMPLIFY = TRUE, USE.NAMES = FALSE
     )

diff --git a/tests/testthat/test_chemFormula.R b/tests/testthat/test_chemFormula.R
@@ -2,6 +2,11 @@ test_that("correct formula mathematics", {
     ## check if formula contains specific sub formulae
     expect_identical(containsElements("C6H12O6", "H2O"), TRUE)
     expect_identical(containsElements("C6H12O6", "NH3"), FALSE)
+    expect_identical(containsElements("C10H10F3N3", "F"), TRUE)
+    expect_identical(containsElements("C10H10F3N3", "F1"), TRUE)
+    expect_identical(containsElements("C10H10F3N3", "F2"), TRUE)
+    expect_identical(containsElements("C10H10F3N3", "F3"), TRUE)
+    expect_identical(containsElements("C10H10F3N3", "F4"), FALSE)
 
     ## check formula subtraction (single formulae)
     expect_identical(subtractElements("C6H12O6", "H2O"), "C6H10O5")