Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

annotate frag4feature.R @ 8:e98ae5c1f4e7 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
author computational-metabolomics
date Wed, 12 Jun 2024 16:01:28 +0000
parents 52d48bcd3608
children ac284b969836
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50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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1 library(optparse)
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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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 = NULL) {
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7 if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)) {
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8 # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables
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9 # needs to be done due to Galaxy moving the files around and screwing up any links to files
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11 filepaths <- trimws(strsplit(opt$mzML_files, ",")[[1]]) # nolint
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13 filepaths <- filepaths[filepaths != ""]
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15 galaxy_names <- trimws(strsplit(opt$galaxy_names, ",")[[1]])
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16 galaxy_names <- galaxy_names[galaxy_names != ""]
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18 nsave <- names(pa@fileList)
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19 old_filenames <- basename(pa@fileList)
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21 pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)]
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22 names(pa@fileList) <- nsave
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24 pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)])
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25 pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)])
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26 }
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27 print(pa@fileList)
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29 if (!is.null(xset)) {
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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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41 }
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43 return(list(pa, xset))
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44 }
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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("--intense", 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 make_option("--useGroup", action = "store_true")
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61 )
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63 # store options
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64 opt <- parse_args(OptionParser(option_list = option_list))
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65 print(opt)
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66
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67 loadRData <- function(rdata_path, name) {
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68 # loads an RData file, and returns the named xset object if it is there
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69 load(rdata_path)
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70 return(get(ls()[ls() %in% name]))
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71 }
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73 # This function retrieve a xset like object
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74 # @author Gildas Le Corguille lecorguille@sb-roscoff.fr
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75 getxcmsSetObject <- function(xobject) {
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76 # XCMS 1.x
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77 if (class(xobject) == "xcmsSet") {
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78 return(xobject)
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79 }
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80 # XCMS 3.x
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81 if (class(xobject) == "XCMSnExp") {
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82 # Get the legacy xcmsSet object
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83 suppressWarnings(xset <- as(xobject, "xcmsSet"))
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84 sampclass(xset) <- xset@phenoData$sample_group
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85 return(xset)
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86 }
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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87 }
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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88
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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89 # Requires
6
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90 pa <- loadRData(opt$pa, "pa")
52d48bcd3608 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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91 xset <- loadRData(opt$xset, c("xset", "xdata"))
0
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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92 xset <- getxcmsSetObject(xset)
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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93
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94 pa@cores <- opt$cores
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95
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96 print(pa@fileList)
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97 print(xset@filepaths)
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98
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99 if (is.null(opt$intense)) {
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100 intense <- FALSE
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101 } else {
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102 intense <- TRUE
0
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103 }
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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104
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105 if (is.null(opt$convert2RawRT)) {
52d48bcd3608 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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106 convert2RawRT <- FALSE
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107 } else {
6
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108 convert2RawRT <- TRUE
0
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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109 }
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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110
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111 if (is.null(opt$createDB)) {
52d48bcd3608 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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112 createDB <- FALSE
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e98ae5c1f4e7 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
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113 } else {
6
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114 createDB <- TRUE
0
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115 }
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116
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117 if (is.null(opt$useGroup)) {
0
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118 fix <- xset_pa_filename_fix(opt, pa, xset)
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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119 pa <- fix[[1]]
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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120 xset <- fix[[2]]
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52d48bcd3608 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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121 useGroup <- FALSE
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122 } else {
0
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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123 # if are only aligning to the group not eah file we do not need to align the files between the xset and pa object
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124 print("useGroup")
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125 fix <- xset_pa_filename_fix(opt, pa)
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126 pa <- fix[[1]]
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127 useGroup <- TRUE
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128 }
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129
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130
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131 if (is.null(opt$grp_peaklist)) {
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132 grp_peaklist <- NA
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133 } else {
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134 grp_peaklist <- opt$grp_peaklist
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135 }
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136 print(useGroup)
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137
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138 pa <- msPurity::frag4feature(
e98ae5c1f4e7 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
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139 pa = pa,
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140 xset = xset,
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141 ppm = opt$ppm,
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142 plim = opt$plim,
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143 intense = intense,
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144 convert2RawRT = convert2RawRT,
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145 db_name = "alldata.sqlite",
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146 out_dir = opt$out_dir,
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147 grp_peaklist = grp_peaklist,
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148 create_db = createDB,
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149 use_group = useGroup
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150 )
0
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151 print(pa)
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152 save(pa, file = file.path(opt$out_dir, "frag4feature_output.RData"))
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153
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154 pa@grped_df$filename <- sapply(pa@grped_df$fileid, function(x) names(pa@fileList)[as.integer(x)])
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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155
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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156 print(head(pa@grped_df))
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157 write.table(pa@grped_df, file.path(opt$out_dir, "frag4feature_output.tsv"), row.names = FALSE, sep = "\t")