1. Rdisop
  2. Commit 87d7cdab9bca48097f07ed0673cffd0901089405
Browse code

unit Tests including a bug report

git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@48670 bc3139a8-67e5-0310-9ffc-ced21a209358

s.neumann authored on 04/08/2010 09:28:00
Showing 3 changed files
ChangeLog
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+2010-05-18  Steffen Neumann  <sneumann@ipb-halle.de>
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+	* added Runit test infrastructure
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+
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 2010-04-02  Steffen Neumann	<sneumann@ipb-halle.de>
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 	* added Selenium to list of elements
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 	* added Cobalt to list of elements
R/elements.R
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-
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-#
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-# Create a set of elements
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-# as a subset of PSE
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-#
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-# Example:
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-#
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-# elements <- initializeCHNOPS()
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-#
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-initializeElements <- function(names) {
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-    elements <- initializePSE()
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-    lapply(names, function (name) {.getElement(name, elements)})
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-}
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-
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-#
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-# Create a set of elements
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-# with standard CHNOPS
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-#
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-# Example:
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-#
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-# elements <- initializeCHNOPS()
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-#
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-initializeCHNOPS <- function() {
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-    initializeElements(c("C", "H", "N", "O", "P", "S"))
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-}
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-
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-#
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-# Create a set of elements
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-# with standard CHNOPS+Ions
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-#
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-# Example:
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-#
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-# elements <- initializeCHNOPSMgKCaFe()
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-#
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-initializeCHNOPSMgKCaFe <- function() {
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-    initializeElements(c("C", "H", "N", "O", "P", "S", "Mg", "K", "Ca", "Fe"))
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-}
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-
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-initializeCHNOPSNaK <- function() {
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-    initializeElements(c("C", "H", "N", "O", "P", "S", "Na", "K"))
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-}
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-
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-
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 #
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 # Create a set of Elements containing the full PSE
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 #
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@@ -123,6 +80,49 @@ initializePSE <- function() {
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 }
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+#
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+# Create a set of elements
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+# as a subset of PSE
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+#
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+# Example:
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+#
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+# elements <- initializeCHNOPS()
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+#
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+initializeElements <- function(names) {
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+    elements <- initializePSE()
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+    lapply(names, function (name) {.getElement(name, elements)})
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+}
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+
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+#
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+# Create a set of elements
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+# with standard CHNOPS
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+#
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+# Example:
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+#
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+# elements <- initializeCHNOPS()
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+#
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+initializeCHNOPS <- function() {
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+    initializeElements(c("C", "H", "N", "O", "P", "S"))
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+}
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+
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+#
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+# Create a set of elements
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+# with standard CHNOPS+Ions
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+#
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+# Example:
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+#
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+# elements <- initializeCHNOPSMgKCaFe()
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+#
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+initializeCHNOPSMgKCaFe <- function() {
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+    initializeElements(c("C", "H", "N", "O", "P", "S", "Mg", "K", "Ca", "Fe"))
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+}
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+
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+initializeCHNOPSNaK <- function() {
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+    initializeElements(c("C", "H", "N", "O", "P", "S", "Na", "K"))
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+}
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+
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+
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+
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 initializeCharges <- function() {
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     positive <- list(name="+", mass=0, isotope = list(mass=c(-0.005485), abundance=c(1)))
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     negative <- list(name="-", mass=0, isotope = list(mass=c(+0.005485), abundance=c(1)))
inst/unitTests/runit.addsub.R
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new file mode 100644
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+test.subformula1 <- function() {
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+   checkEquals(subMolecules("C5H10NO4", "H")$formula=="C5H9NO4")
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+}
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+
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+
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+test.subformula2 <- function() {
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+   checkEquals(subMolecules("C14H23N4O8P2S", "C3H4O3")$formula=="C11H19N4O5P2S")
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+}
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+