Mercurial > repos > tomnl > deconrank
view topn.R @ 19:aa7b5aac31d8 draft default tip
planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit 14435cfc042911bf1ee409f5a0d5ef908f5feec0-dirty
author | tomnl |
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date | Thu, 21 Jun 2018 08:46:19 -0400 |
parents | defa57c7775e |
children |
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library(XCMSwrapper) library(optparse) option_list <- list( make_option("--sample_metadata", type="character"), make_option("--out_dir", type="character"), make_option("--class", type="character"), make_option("--file_include", type="character"), make_option("--cores", type="character"), make_option("--scan_dens", type="numeric"), make_option("--n", type="numeric"), make_option("--ppm", type="numeric"), make_option("--snthr", type="numeric"), make_option("--minfrac", type="numeric"), make_option("--polarity", type="character"), make_option("--time_window_choice", type="character"), make_option("--files", type="character"), make_option("--galaxy_files", type="character") ) # store options opt<- parse_args(OptionParser(option_list=option_list)) time_window_choice<- trimws(strsplit(opt$time_window_choice, ';')[[1]]) time_window_choice <- time_window_choice[time_window_choice != ""] tdf <- plyr::ldply(time_window_choice, function(x){trimws(strsplit(x, ',')[[1]])}) colnames(tdf) <- c('min', 'max') tdf$min <- as.numeric(tdf$min) tdf$max <- as.numeric(tdf$max) # Nearline processing params <- list( topn.class = opt$class, topn.class.files = opt$file_include, topn.msPurity = TRUE, topn.cores = opt$cores, topn.scanDens = opt$scan_dens, # for scan range x to y, take every 'n' scan (i.e. x, x+n, x+2n ... y) topn.timeRange = tdf, topn.chunks = NULL, #list(c = 3, timeWin = c(0,1800)), # e.g. list(c = 3, timeWin = c(0,1800)) #chunk time range 0-1800 in to 3. topn.n = opt$n, # number of peaks to take per window topn.ppm = opt$ppm, topn.snthr = opt$snthr, topn.minfrac= opt$minfrac, topn.clustType = 'hc', topn.camera_xcms = '', faahKO=FALSE ) # sample_metadata <- read.table(opt$sample_metadata, sep='\t', stringsAsFactors=FALSE) filepaths <- trimws(strsplit(opt$files, ',')[[1]]) filepaths <- filepaths[filepaths != ""] filepaths_wo_suffix <- unlist(lapply(filepaths, function(x){tools::file_path_sans_ext(basename(x))})) galaxy_files <- trimws(strsplit(opt$galaxy_files, ',')[[1]]) galaxy_files <- galaxy_files[galaxy_files != ""] if(!is.null(opt$class)){ # print(sample_metadata[,1]) file_select <- sample_metadata[,1][sample_metadata[,2]==opt$class] chosen_files <- galaxy_files[filepaths_wo_suffix %in% file_select] }else{ chosen_files <- galaxy_files } print(chosen_files) if(!is.null(opt$file_include)){ file_include <- trimws(strsplit(opt$file_include, ',')[[1]]) file_include <- as.numeric(file_include[file_include != ""]) print(file_include) chosen_files <- chosen_files[file_include] } print(chosen_files) params$topn.filenames = chosen_files topn = getTopn(obj=NULL, params) colnames(topn) = c('mzmed', 'rtmin', 'rtmax') topn = create_incl(grps = topn, incl_in = NULL, write_file = F, posneg = opt$polarity, comments='topn') print('HEAD ROWS OF TOPN') print(head(topn)) write.table(topn, file.path(opt$out_dir, 'topn_peaklist.tsv'), row.names=FALSE, sep='\t')