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annotate topn.R @ 5:c8db1946f37d draft

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planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit 578fd07833b93847193666c11744ba0bca1aaf57-dirty
author tomnl
date Thu, 03 May 2018 06:59:15 -0400
parents 55aa2dd24828
children
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55aa2dd24828 planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit 6c48bd51987a28401de6cf5e49b1b30e5e73fe16-dirty
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1 library(XCMSwrapper)
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2 library(optparse)
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5 option_list <- list(
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6 make_option("--sample_metadata", type="character"),
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7 make_option("--out_dir", type="character"),
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8 make_option("--class", type="character"),
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9 make_option("--file_include", type="character"),
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10 make_option("--cores", type="character"),
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11 make_option("--scan_dens", type="numeric"),
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12 make_option("--n", type="numeric"),
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13 make_option("--ppm", type="numeric"),
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14 make_option("--snthr", type="numeric"),
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15 make_option("--minfrac", type="numeric"),
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16 make_option("--polarity", type="character"),
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17 make_option("--time_window_choice", type="character"),
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18 make_option("--files", type="character"),
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19 make_option("--galaxy_files", type="character")
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21 )
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23 # store options
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24 opt<- parse_args(OptionParser(option_list=option_list))
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27 time_window_choice<- trimws(strsplit(opt$time_window_choice, ';')[[1]])
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28 time_window_choice <- time_window_choice[time_window_choice != ""]
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29 tdf <- plyr::ldply(time_window_choice, function(x){trimws(strsplit(x, ',')[[1]])})
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30 colnames(tdf) <- c('min', 'max')
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31 tdf$min <- as.numeric(tdf$min)
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32 tdf$max <- as.numeric(tdf$max)
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34 # Nearline processing
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35 params <- list(
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36 topn.class = opt$class,
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37 topn.class.files = opt$file_include,
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38 topn.msPurity = TRUE,
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39 topn.cores = opt$cores,
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40 topn.scanDens = opt$scan_dens, # for scan range x to y, take every 'n' scan (i.e. x, x+n, x+2n ... y)
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41 topn.timeRange = tdf,
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42 topn.chunks = NULL, #list(c = 3, timeWin = c(0,1800)), # e.g. list(c = 3, timeWin = c(0,1800)) #chunk time range 0-1800 in to 3.
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43 topn.n = opt$n, # number of peaks to take per window
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44 topn.ppm = opt$ppm,
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45 topn.snthr = opt$snthr,
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46 topn.minfrac= opt$minfrac,
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47 topn.clustType = 'hc',
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48 topn.camera_xcms = '',
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49 faahKO=FALSE
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50 )
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51
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52
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53 #
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54 sample_metadata <- read.table(opt$sample_metadata, sep='\t', stringsAsFactors=FALSE)
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55
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56 filepaths <- trimws(strsplit(opt$files, ',')[[1]])
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57 filepaths <- filepaths[filepaths != ""]
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58 filepaths_wo_suffix <- unlist(lapply(filepaths, function(x){tools::file_path_sans_ext(basename(x))}))
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59
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60 galaxy_files <- trimws(strsplit(opt$galaxy_files, ',')[[1]])
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61 galaxy_files <- galaxy_files[galaxy_files != ""]
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62
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63 if(!is.null(opt$class)){
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64 # print(sample_metadata[,1])
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65 file_select <- sample_metadata[,1][sample_metadata[,2]==opt$class]
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66 chosen_files <- galaxy_files[filepaths_wo_suffix %in% file_select]
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67 }else{
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68 chosen_files <- galaxy_files
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69 }
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70 print(chosen_files)
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71
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72 if(!is.null(opt$file_include)){
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73 file_include <- trimws(strsplit(opt$file_include, ',')[[1]])
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74 file_include <- as.numeric(file_include[file_include != ""])
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75 print(file_include)
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76 chosen_files <- chosen_files[file_include]
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77 }
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78 print(chosen_files)
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79 params$topn.filenames = chosen_files
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80
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81 topn = getTopn(obj=NULL, params)
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82 colnames(topn) = c('mzmed', 'rtmin', 'rtmax')
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83 topn = create_incl(grps = topn, incl_in = NULL, write_file = F, posneg = opt$polarity, comments='topn')
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84
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85
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86 print('HEAD ROWS OF TOPN')
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87 print(head(topn))
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88 write.table(topn, file.path(opt$out_dir, 'topn_peaklist.tsv'), row.names=FALSE, sep='\t')