comparison frag4feature.R @ 0:4b417094bf71 draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0aa10df0ec1ed71601f932cfb11d7d4d4f620d80-dirty

0:4b417094bf71

library(optparse)
library(msPurity)
library(xcms)
print(sessionInfo())

xset_pa_filename_fix <- function(opt, pa, xset){


  if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)){
    # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables 
    # needs to be done due to Galaxy moving the files around and screwing up any links to files

    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)]
    names(pa@fileList) <- nsave

    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)])
  }
 print(pa@fileList)
 print(xset@filepaths)

 if(!all(basename(pa@fileList)==basename(xset@filepaths))){
    if(!all(names(pa@fileList)==basename(xset@filepaths))){
       print('FILELISTS DO NOT MATCH')
       message('FILELISTS DO NOT MATCH')
       quit(status = 1)
    }else{
      xset@filepaths <- unname(pa@fileList)
    }
  }


  return(list(pa, xset))
}


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("--createDB", 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() %in% name]))
}

# This function retrieve a xset like object
#@author Gildas Le Corguille [e-mail]
getxcmsSetObject <- function(xobject) {
    # XCMS 1.x
    if (class(xobject) == "xcmsSet")
        return (xobject)
    # XCMS 3.x
    if (class(xobject) == "XCMSnExp") {
        # Get the legacy xcmsSet object
        suppressWarnings(xset <- as(xobject, 'xcmsSet'))
        sampclass(xset) <- xset@phenoData$sample_group
        return (xset)
    }
}

# Requires
pa <- loadRData(opt$pa, 'pa')
xset <- loadRData(opt$xset, c('xset','xdata'))
xset <- getxcmsSetObject(xset)

pa@cores <- opt$cores

print(pa@fileList)
print(xset@filepaths)

if(is.null(opt$mostIntense)){
    mostIntense = FALSE
}else{
    mostIntense = TRUE
}

if(is.null(opt$convert2RawRT)){
    convert2RawRT = FALSE
}else{
    convert2RawRT= TRUE
}

if(is.null(opt$createDB)){
    createDB = FALSE
}else{
    createDB = TRUE
}


fix <- xset_pa_filename_fix(opt, pa, xset)
pa <- fix[[1]]
xset <- fix[[2]]

if(is.null(opt$grp_peaklist)){
    grp_peaklist = NA
}else{
    grp_peaklist = opt$grp_peaklist
}

print('heck')
print(pa@fileList)
print(names(pa@fileList))
print(xset@filepaths)
saveRDS(pa, 'test_pa.rds')

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,
                             create_db=createDB)

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')