version bump to 0.99.3

DESCRIPTION

@@ -1,6 +1,6 @@
 Package: IsoCorrectoR
 Title: A Correction Algorithm For Natural Isotope Abundance Contributions
-Version: 0.99.2
+Version: 0.99.3
 Authors@R: c(person("Christian","Kohler",email="christian.kohler@ur.de",role=c("cre","aut")),
   person("Paul","Heinrich",email="paul.heinrich@ur.de",role=c("aut")))
 Imports:
@@ -11,9 +11,7 @@ Imports:
     readr,
     readxl,
     stringr,
-    tcltk,
     tibble,
-    tcltk2,
     tools,
     utils,
     pracma,

NAMESPACE

@@ -1,10 +1,7 @@
 # Generated by roxygen2: do not edit by hand
 
 export(IsoCorrection)
-export(IsoCorrectionGUI)
-export(getGUIstatus)
 import(quadprog)
-import(tcltk)
 import(utils)
 importFrom(WriteXLS,WriteXLS)
 importFrom(dplyr,arrange_)
@@ -20,11 +17,8 @@ importFrom(stringr,str_extract)
 importFrom(stringr,str_extract_all)
 importFrom(stringr,str_replace)
 importFrom(stringr,str_split)
-importFrom(tcltk2,tk2frame)
-importFrom(tcltk2,tk2tip)
 importFrom(tibble,as_tibble)
 importFrom(tools,file_ext)
-importFrom(utils,browseURL)
 importFrom(utils,packageDescription)
 importFrom(utils,packageVersion)
 importFrom(utils,write.csv)

R/CalcMeanEnrichment.R

@@ -1,11 +1,11 @@
 # Calculates the mean isotopic enrichment for the corrected values.
 
 
-CalcMeanEnrichment <- function(MoleculeInfo, MoleculesTotal, SamplesTotal, roundDigits, correctionResultList, UltraHighRes) {
+CalcMeanEnrichment <- function(MoleculeInfo, MoleculesTotal, SamplesTotal, roundDigits, CorrectionResultList, UltraHighRes, verbose) {
 
-    message("\n", date(), " :: Calculating <Mean Enrichment> ")
+    if(verbose){message("\n", date(), " :: calculating mean enrichment ...")}
 
-    meanEnrichmentResultList <- list()
+    MeanEnrichmentResultList <- list()
 
     for (SampleNo in seq_len(SamplesTotal)) {
 
@@ -15,7 +15,7 @@ CalcMeanEnrichment <- function(MoleculeInfo, MoleculesTotal, SamplesTotal, round
 
             MoleculeData <- MoleculeInfo[[MoleculeNo]]
             MoleculeName <- names(MoleculeInfo[MoleculeNo])
-            CorrectionData <- correctionResultList[[SampleNo]][[MoleculeNo]]
+            CorrectionData <- CorrectionResultList[[SampleNo]][[MoleculeNo]]
             Transitions <- MoleculeData[["Transitions"]]
             NumberTransitions <- nrow(Transitions)
 
@@ -70,11 +70,16 @@ CalcMeanEnrichment <- function(MoleculeInfo, MoleculesTotal, SamplesTotal, round
 
         }
 
-        meanEnrichmentResultList[[SampleNo]] <- MeanEnrichmentSample
+        MeanEnrichmentResultList[[SampleNo]] <- MeanEnrichmentSample
 
     }
 
-    message(date(), " :: Calculating <Mean Enrichment> [OK]")
-    return(meanEnrichmentResultList)
+    names(MeanEnrichmentResultList) <- names(CorrectionResultList)
+
+    MeanEnrichmentDataOutput <-
+      as.data.frame(convertEnrichmentList2matrix(input = MeanEnrichmentResultList, verbose=verbose))
+
+    if(verbose){message(date(), " :: calculating mean enrichment [OK]\n")}
+    return(MeanEnrichmentDataOutput)
 
 }  #MeanEnrichment