Mercurial > repos > tomnl > anticipated_purity_lcms

annotate frag4feature.R @ 4:48967c9354c1 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2e847122cf605951c334858455fc1d3ebdb189e9-dirty
author tomnl
date Fri, 30 Mar 2018 10:02:16 -0400
parents b83bcc259b76
children fd6f8eecdec9
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1 library(optparse)
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2 library(msPurity)
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3 library(xcms)
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4 print(sessionInfo())
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6 xset_pa_filename_fix <- function(opt, pa, xset){
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9 if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)){
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10 # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables
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11 # needs to be done due to Galaxy moving the files around and screwing up any links to files
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13 filepaths <- trimws(strsplit(opt$mzML_files, ',')[[1]])
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14 filepaths <- filepaths[filepaths != ""]
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15 new_names <- basename(filepaths)
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17 galaxy_names <- trimws(strsplit(opt$galaxy_names, ',')[[1]])
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18 galaxy_names <- galaxy_names[galaxy_names != ""]
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20 nsave <- names(pa@fileList)
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21 old_filenames <- basename(pa@fileList)
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23 pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)]
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24 names(pa@fileList) <- nsave
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26 pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)])
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27 pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)])
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28 }
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29 print(pa@fileList)
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30 print(xset@filepaths)
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32 if(!all(basename(pa@fileList)==basename(xset@filepaths))){
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33 if(!all(names(pa@fileList)==basename(xset@filepaths))){
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34 print('FILELISTS DO NOT MATCH')
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35 message('FILELISTS DO NOT MATCH')
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36 quit(status = 1)
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37 }else{
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38 xset@filepaths <- unname(pa@fileList)
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39 }
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40 }
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43 return(list(pa, xset))
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44 }
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45
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47 option_list <- list(
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48 make_option(c("-o", "--out_dir"), type="character"),
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49 make_option("--pa", type="character"),
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50 make_option("--xset", type="character"),
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51 make_option("--ppm", default=10),
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52 make_option("--plim", default=0.0),
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53 make_option("--convert2RawRT", action="store_true"),
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54 make_option("--mostIntense", action="store_true"),
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55 make_option("--createDB", action="store_true"),
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56 make_option("--cores", default=4),
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57 make_option("--mzML_files", type="character"),
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58 make_option("--galaxy_names", type="character"),
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59 make_option("--grp_peaklist", type="character")
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60 )
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62 # store options
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63 opt<- parse_args(OptionParser(option_list=option_list))
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65 loadRData <- function(rdata_path, name){
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66 #loads an RData file, and returns the named xset object if it is there
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67 load(rdata_path)
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68 return(get(ls()[ls() == name]))
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69 }
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71 # Requires
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72 pa <- loadRData(opt$pa, 'pa')
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73 xset <- loadRData(opt$xset, 'xset')
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75 pa@cores <- opt$cores
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77 print(pa@fileList)
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78 print(xset@filepaths)
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80 if(is.null(opt$mostIntense)){
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81 mostIntense = FALSE
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82 }else{
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83 mostIntense = TRUE
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84 }
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85
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86 if(is.null(opt$convert2RawRT)){
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87 convert2RawRT = FALSE
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88 }else{
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89 convert2RawRT= TRUE
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90 }
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92 if(is.null(opt$createDB)){
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93 createDB = FALSE
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94 }else{
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95 createDB = TRUE
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96 }
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97
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98
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99 fix <- xset_pa_filename_fix(opt, pa, xset)
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100 pa <- fix[[1]]
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101 xset <- fix[[2]]
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102
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103 if(is.null(opt$grp_peaklist)){
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104 grp_peaklist = NA
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105
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106
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107 }else{
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108 grp_peaklist = opt$grp_peaklist
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109 }
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110
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111 print('heck')
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112 print(pa@fileList)
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113 print(names(pa@fileList))
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114 print(xset@filepaths)
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115 saveRDS(pa, 'test_pa.rds')
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116
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117 pa <- msPurity::frag4feature(pa=pa, xset=xset, ppm=opt$ppm, plim=opt$plim,
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118 intense=opt$mostIntense, convert2RawRT=convert2RawRT,
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119 db_name='alldata.sqlite', out_dir=opt$out_dir, grp_peaklist=grp_peaklist,
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120 create_db=createDB)
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121
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122 save(pa, file=file.path(opt$out_dir, 'frag4feature.RData'))
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123
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124 print(head(pa@grped_df))
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125 write.table(pa@grped_df, file.path(opt$out_dir, 'frag4feature.tsv'), row.names=FALSE, sep='\t')