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annotate frag4feature.R @ 6:187641a876b9 draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 1800a3818988f21ef129e500818c9a087fce5875-dirty
author tomnl
date Tue, 28 Aug 2018 07:40:50 -0400
parents 8b043ee376db
children
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58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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1 library(optparse)
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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2 library(msPurity)
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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3 library(xcms)
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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4 print(sessionInfo())
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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6 xset_pa_filename_fix <- function(opt, pa, xset=NULL){
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58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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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
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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11 # needs to be done due to Galaxy moving the files around and screwing up any links to files
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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13 filepaths <- trimws(strsplit(opt$mzML_files, ',')[[1]])
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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14 filepaths <- filepaths[filepaths != ""]
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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15 new_names <- basename(filepaths)
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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17 galaxy_names <- trimws(strsplit(opt$galaxy_names, ',')[[1]])
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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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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31 if(!is.null(xset)){
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33 print(xset@filepaths)
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35 if(!all(basename(pa@fileList)==basename(xset@filepaths))){
8b043ee376db planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a598583947118bd50cfe5ae12d955c20d6e502a6
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36 if(!all(names(pa@fileList)==basename(xset@filepaths))){
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37 print('FILELISTS DO NOT MATCH')
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38 message('FILELISTS DO NOT MATCH')
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39 quit(status = 1)
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40 }else{
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41 xset@filepaths <- unname(pa@fileList)
8b043ee376db planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a598583947118bd50cfe5ae12d955c20d6e502a6
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42 }
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43 }
8b043ee376db planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a598583947118bd50cfe5ae12d955c20d6e502a6
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44 }
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46 return(list(pa, xset))
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47 }
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50 option_list <- list(
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51 make_option(c("-o", "--out_dir"), type="character"),
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52 make_option("--pa", type="character"),
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53 make_option("--xset", type="character"),
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54 make_option("--ppm", default=10),
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55 make_option("--plim", default=0.0),
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56 make_option("--convert2RawRT", action="store_true"),
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57 make_option("--mostIntense", action="store_true"),
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58 make_option("--createDB", action="store_true"),
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59 make_option("--cores", default=4),
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60 make_option("--mzML_files", type="character"),
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61 make_option("--galaxy_names", type="character"),
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62 make_option("--grp_peaklist", type="character"),
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63 make_option("--use_group", action="store_true")
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64 )
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65
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66 # store options
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67 opt<- parse_args(OptionParser(option_list=option_list))
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68
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69 print(opt)
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70
0
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71 loadRData <- function(rdata_path, name){
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72 #loads an RData file, and returns the named xset object if it is there
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73 load(rdata_path)
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74 return(get(ls()[ls() %in% name]))
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75 }
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76
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77 # This function retrieve a xset like object
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78 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
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79 getxcmsSetObject <- function(xobject) {
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80 # XCMS 1.x
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81 if (class(xobject) == "xcmsSet")
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82 return (xobject)
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83 # XCMS 3.x
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84 if (class(xobject) == "XCMSnExp") {
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85 # Get the legacy xcmsSet object
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86 suppressWarnings(xset <- as(xobject, 'xcmsSet'))
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87 sampclass(xset) <- xset@phenoData$sample_group
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88 return (xset)
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89 }
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90 }
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91
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92 # Requires
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93 pa <- loadRData(opt$pa, 'pa')
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94 xset <- loadRData(opt$xset, c('xset','xdata'))
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95 xset <- getxcmsSetObject(xset)
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96
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97 pa@cores <- opt$cores
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98
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99 print(pa@fileList)
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100 print(xset@filepaths)
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101
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102 if(is.null(opt$mostIntense)){
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103 mostIntense = FALSE
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104 }else{
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105 mostIntense = TRUE
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106 }
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107
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108 if(is.null(opt$convert2RawRT)){
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109 convert2RawRT = FALSE
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110 }else{
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111 convert2RawRT= TRUE
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112 }
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113
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114 if(is.null(opt$createDB)){
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115 createDB = FALSE
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116 }else{
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117 createDB = TRUE
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118 }
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119
3
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120 if(is.null(opt$use_group)){
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121 fix <- xset_pa_filename_fix(opt, pa, xset)
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122 pa <- fix[[1]]
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123 xset <- fix[[2]]
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124 use_group=FALSE
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125 }else{
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126 # 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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127 print('use_group')
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128 fix <- xset_pa_filename_fix(opt, pa)
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129 pa <- fix[[1]]
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130 use_group=TRUE
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131 }
0
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132
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133
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134 if(is.null(opt$grp_peaklist)){
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135 grp_peaklist = NA
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136 }else{
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137 grp_peaklist = opt$grp_peaklist
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138 }
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139
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140 print(pa@fileList)
58ee3687f776 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0c9e55ffdc126b76e52d083d24c8f18ac1a901de
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141 print(names(pa@fileList))
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142 print(xset@filepaths)
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143 saveRDS(pa, 'test_pa.rds')
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144
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145 pa <- msPurity::frag4feature(pa=pa, xset=xset, ppm=opt$ppm, plim=opt$plim,
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146 intense=opt$mostIntense, convert2RawRT=convert2RawRT,
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147 db_name='alldata.sqlite', out_dir=opt$out_dir, grp_peaklist=grp_peaklist,
3
8b043ee376db planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a598583947118bd50cfe5ae12d955c20d6e502a6
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148 create_db=createDB, use_group=use_group)
0
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149
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150 save(pa, file=file.path(opt$out_dir, 'frag4feature.RData'))
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151
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152 print(head(pa@grped_df))
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153 write.table(pa@grped_df, file.path(opt$out_dir, 'frag4feature.tsv'), row.names=FALSE, sep='\t')