From aa2d60084ee9923d54012752e9e25957ae8d022b Mon Sep 17 00:00:00 2001
From: ermueller <erik@east.de>
Date: Thu, 18 Dec 2014 19:56:09 +0100
Subject: [PATCH] Added unit test
---
R/validateMassBank.R | 34 ++++++++++++++++++++++++++++++++++
1 file changed, 34 insertions(+)
diff --git a/R/validateMassBank.R b/R/validateMassBank.R
index f2d0b58..7faad6a 100644
--- a/R/validateMassBank.R
+++ b/R/validateMassBank.R
@@ -140,3 +140,37 @@ smiles2mass <- function(SMILES){
mass <- get.exact.mass(massfromformula)
return(mass)
}
+
+.unitTestRMB <- function(){
+ require(RUnit)
+ library(RMassBank)
+ library(RMassBankData)
+ w <- newMsmsWorkspace()
+ RmbDefaultSettings()
+ file.copy()
+ files <- list.files(system.file("spectra", package="RMassBankData"),
+ ".mzML", full.names = TRUE)
+ basename(files)
+ # To make the workflow faster here, we use only 2 compounds:
+ w@files <- files
+ loadList(system.file("list/NarcoticsDataset.csv",
+ package="RMassBankData"))
+ w <- msmsWorkflow(w, mode="pH", steps=c(1:4), archivename =
+ "pH_narcotics")
+ w <- msmsWorkflow(w, mode="pH", steps=c(5:8), archivename =
+ "pH_narcotics")
+
+ testSuite <- defineTestSuite("Electronic noise and formula calculation Test", dirs = system.file("unitTests",
+ package="RMassBank"), testFileRegexp = "runit.EN_FC.R",
+ #testFuncRegexp = "^test.+",
+ rngKind = "Marsaglia-Multicarry",
+ rngNormalKind = "Kinderman-Ramage")
+
+ testData <- suppressWarnings(runTestSuite(testSuite))
+
+ file.remove("pH_narcotics_Failpeaks.csv")
+
+ # Prints the HTML-record
+ printTextProtocol(testData)
+ return(testData)
+}
--
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