diff frag4feature.R @ 0:dc00b7222a3c draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit f9591483bef88aef71a9f0cc0ffc75cf6eab480c

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/frag4feature.R	Mon Mar 05 10:01:25 2018 -0500
@@ -0,0 +1,105 @@
+library(msPurity)
+library(optparse)
+
+option_list <- list(
+  make_option(c("-o", "--out_dir"), type="character"),
+  make_option("--pa", type="character"),
+  make_option("--xset", type="character"),
+  make_option("--ppm", default=10),
+  make_option("--plim", default=0.0),
+  make_option("--convert2RawRT", action="store_true"),
+  make_option("--mostIntense", action="store_true"),
+  make_option("--cores", default=4),
+  make_option("--mzML_files", type="character"),
+  make_option("--galaxy_names", type="character"),
+  make_option("--grp_peaklist", type="character")
+)
+
+# store options
+opt<- parse_args(OptionParser(option_list=option_list))
+
+loadRData <- function(rdata_path, name){
+#loads an RData file, and returns the named xset object if it is there
+    load(rdata_path)
+    return(get(ls()[ls() == name]))
+}
+
+# Requires
+pa <- loadRData(opt$pa, 'pa')
+xset <- loadRData(opt$xset, 'xset')
+
+pa@cores <- opt$cores
+
+if(is.null(opt$mostIntense)){
+    mostIntense = FALSE
+}else{
+    mostIntense = TRUE
+}
+
+if(is.null(opt$convert2RawRT)){
+    convert2RawRT = FALSE
+}else{
+    convert2RawRT= TRUE
+}
+
+# Makes sure the same files are being used
+if(!all(basename(pa@fileList)==basename(xset@filepaths))){
+  if(!all(names(pa@fileList)==basename(xset@filepaths))){
+    quit(status = 1)
+  }else{
+    xset@filepaths <- unname(pa@fileList)
+  }
+}
+
+if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)){
+    # NOTE: This only works if the pa file was generated IN Galaxy!! Relies on
+    # the pa@fileList having the names of files given as 'names' of the variables (done in frag4feature)
+    # Will update in the next version of msPurity
+    filepaths <- trimws(strsplit(opt$mzML_files, ',')[[1]])
+    filepaths <- filepaths[filepaths != ""]
+    new_names <- basename(filepaths)
+
+    galaxy_names <- trimws(strsplit(opt$galaxy_names, ',')[[1]])
+    galaxy_names <- galaxy_names[galaxy_names != ""]
+
+    nsave <- names(pa@fileList)
+    old_filenames  <- basename(pa@fileList)
+    pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)]
+
+    pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)])
+    pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)])
+}
+
+if(!all(basename(pa@fileList)==basename(xset@filepaths))){
+  if(!all(names(pa@fileList)==basename(xset@filepaths))){
+    quit(status = 1)
+  }else{
+    xset@filepaths <- unname(pa@fileList)
+  }
+}
+
+if(is.null(opt$grp_peaklist)){
+    grp_peaklist = NA
+}else{
+    grp_peaklist = opt$grp_peaklist
+}
+
+print(pa)
+print(pa@fileList)
+print(xset)
+print(xset@filepaths)
+print(opt$ppm)
+print(opt$plim)
+print(convert2RawRT)
+
+
+
+
+pa <- msPurity::frag4feature(pa=pa, xset=xset, ppm=opt$ppm, plim=opt$plim,
+                            intense=opt$mostIntense, convert2RawRT=convert2RawRT,
+                            db_name='alldata.sqlite', out_dir=opt$out_dir, grp_peaklist=grp_peaklist)
+
+save(pa, file=file.path(opt$out_dir, 'frag4feature.RData'))
+
+print(head(pa@grped_df))
+write.table(pa@grped_df, file.path(opt$out_dir, 'frag4feature.tsv'), row.names=FALSE, sep='\t')
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