Mercurial > repos > computational-metabolomics > mspurity_createdatabase
view frag4feature.R @ 3:19fd19059791 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
author | computational-metabolomics |
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date | Thu, 09 Apr 2020 14:26:52 -0400 |
parents | f52287a06c02 |
children | 2f71b3495221 |
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library(optparse) library(msPurity) library(xcms) print(sessionInfo()) xset_pa_filename_fix <- function(opt, pa, xset=NULL){ 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) if(!is.null(xset)){ 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("--intense", 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"), make_option("--useGroup", action="store_true") ) # store options opt<- parse_args(OptionParser(option_list=option_list)) print(opt) 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 lecorguille@sb-roscoff.fr 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$intense)){ intense = FALSE }else{ intense = TRUE } if(is.null(opt$convert2RawRT)){ convert2RawRT = FALSE }else{ convert2RawRT= TRUE } if(is.null(opt$createDB)){ createDB = FALSE }else{ createDB = TRUE } if(is.null(opt$useGroup)){ fix <- xset_pa_filename_fix(opt, pa, xset) pa <- fix[[1]] xset <- fix[[2]] useGroup=FALSE }else{ # if are only aligning to the group not eah file we do not need to align the files between the xset and pa object print('useGroup') fix <- xset_pa_filename_fix(opt, pa) pa <- fix[[1]] useGroup=TRUE } if(is.null(opt$grp_peaklist)){ grp_peaklist = NA }else{ grp_peaklist = opt$grp_peaklist } print(useGroup) pa <- msPurity::frag4feature(pa=pa, xset=xset, ppm=opt$ppm, plim=opt$plim, intense=intense, convert2RawRT=convert2RawRT, db_name='alldata.sqlite', out_dir=opt$out_dir, grp_peaklist=grp_peaklist, create_db=createDB, use_group=useGroup) print(pa) save(pa, file=file.path(opt$out_dir, 'frag4feature_output.RData')) pa@grped_df$filename <- sapply(pa@grped_df$fileid, function(x) names(pa@fileList)[as.integer(x)]) print(head(pa@grped_df)) write.table(pa@grped_df, file.path(opt$out_dir, 'frag4feature_output.tsv'), row.names=FALSE, sep='\t')