Mercurial > repos > mmonsoor > camera_combinexsannos

annotate lib.r @ 10:e12acdd6e68f draft

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planemo upload commit a634879c0e651eb0eb7b435a107ee40cf30524fa-dirty
author lecorguille
date Mon, 13 Feb 2017 10:53:04 -0500
parents 972152941964
children ddce949e4b35
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1 # lib.r version="2.2.1"
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3 #@author G. Le Corguille
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4 #The function create a pdf from the different png generated by diffreport
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5 diffreport_png2pdf <- function(filebase, new_file_path) {
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7 pdfEicOutput = paste(new_file_path,filebase,"-eic_visible_pdf",sep="")
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8 pdfBoxOutput = paste(new_file_path,filebase,"-box_visible_pdf",sep="")
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10 system(paste("gm convert ",filebase,"_eic/*.png ",filebase,"_eic.pdf",sep=""))
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11 system(paste("gm convert ",filebase,"_box/*.png ",filebase,"_box.pdf",sep=""))
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13 file.copy(paste(filebase,"_eic.pdf",sep=""), pdfEicOutput)
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14 file.copy(paste(filebase,"_box.pdf",sep=""), pdfBoxOutput)
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15 }
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17 #@author G. Le Corguille
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18 #This function convert if it is required the Retention Time in minutes
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19 RTSecondToMinute <- function(variableMetadata, convertRTMinute) {
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20 if (convertRTMinute){
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21 #converting the retention times (seconds) into minutes
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22 print("converting the retention times into minutes in the variableMetadata")
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23 variableMetadata[,"rt"]=variableMetadata[,"rt"]/60
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24 variableMetadata[,"rtmin"]=variableMetadata[,"rtmin"]/60
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25 variableMetadata[,"rtmax"]=variableMetadata[,"rtmax"]/60
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26 }
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27 return (variableMetadata)
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28 }
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29
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30 #@author G. Le Corguille
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31 #This function format ions identifiers
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32 formatIonIdentifiers <- function(variableMetadata, numDigitsRT=0, numDigitsMZ=0) {
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33 splitDeco = strsplit(as.character(variableMetadata$name),"_")
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34 idsDeco = sapply(splitDeco, function(x) { deco=unlist(x)[2]; if (is.na(deco)) return ("") else return(paste0("_",deco)) })
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35 namecustom = make.unique(paste0("M",round(variableMetadata[,"mz"],numDigitsMZ),"T",round(variableMetadata[,"rt"],numDigitsRT),idsDeco))
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36 variableMetadata=cbind(name=variableMetadata$name, namecustom=namecustom, variableMetadata[,!(colnames(variableMetadata) %in% c("name"))])
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37 return(variableMetadata)
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38 }
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40 #The function annotateDiffreport without the corr function which bugs
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41 annotatediff <- function(xset=xset, listArguments=listArguments, variableMetadataOutput="variableMetadata.tsv", dataMatrixOutput="dataMatrix.tsv",new_file_path=NULL) {
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42 # Resolve the bug with x11, with the function png
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43 options(bitmapType='cairo')
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45 #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped.
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46 res=try(is.null(xset@filled))
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47
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48 # ------ annot -------
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49 listArguments[["calcCiS"]]=as.logical(listArguments[["calcCiS"]])
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50 listArguments[["calcIso"]]=as.logical(listArguments[["calcIso"]])
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51 listArguments[["calcCaS"]]=as.logical(listArguments[["calcCaS"]])
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52
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53 # common parameters
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54 listArguments4annotate = list(object=xset,
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55 nSlaves=listArguments[["nSlaves"]],sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],
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56 maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],
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57 ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],
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58 polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]])
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59
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60 # quick == FALSE
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61 if(listArguments[["quick"]]==FALSE) {
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62 listArguments4annotate = append(listArguments4annotate,
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63 list(graphMethod=listArguments[["graphMethod"]],cor_eic_th=listArguments[["cor_eic_th"]],pval=listArguments[["pval"]],
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64 calcCiS=listArguments[["calcCiS"]],calcIso=listArguments[["calcIso"]],calcCaS=listArguments[["calcCaS"]]))
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65 # no ruleset
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66 if (!is.null(listArguments[["multiplier"]])) {
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67 listArguments4annotate = append(listArguments4annotate,
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68 list(multiplier=listArguments[["multiplier"]]))
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69 }
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70 # ruleset
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71 else {
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72 rulset=read.table(listArguments[["rules"]], h=T, sep=";")
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73 if (ncol(rulset) < 4) rulset=read.table(listArguments[["rules"]], h=T, sep="\t")
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74 if (ncol(rulset) < 4) rulset=read.table(listArguments[["rules"]], h=T, sep=",")
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75 if (ncol(rulset) < 4) {
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76 error_message="Your ruleset file seems not well formatted. The column separators accepted are ; , and tabulation"
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77 print(error_message)
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78 stop(error_message)
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79 }
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80
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81 listArguments4annotate = append(listArguments4annotate,
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82 list(rules=rulset))
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83 }
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84 }
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85
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86
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87 # launch annotate
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88 xa = do.call("annotate", listArguments4annotate)
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89 peakList=getPeaklist(xa,intval=listArguments[["intval"]])
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90 peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name");
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91
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92 # --- dataMatrix ---
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93 dataMatrix = peakList[,(make.names(colnames(peakList)) %in% c("name", make.names(sampnames(xa@xcmsSet))))]
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94 write.table(dataMatrix, sep="\t", quote=FALSE, row.names=FALSE, file=dataMatrixOutput)
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95
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96
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97 # --- Multi condition : diffreport ---
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98 diffrepOri=NULL
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99 if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))>=2) {
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100 #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped.
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101 res=try(is.null(xset@filled))
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102 classes=levels(sampclass(xset))
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103 x=1:(length(classes)-1)
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104 for (i in seq(along=x) ) {
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105 y=1:(length(classes))
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106 for (n in seq(along=y)){
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107 if(i+n <= length(classes)){
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108 filebase=paste(classes[i],class2=classes[i+n],sep="-vs-")
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109
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110 diffrep=diffreport(object=xset,class1=classes[i],class2=classes[i+n],filebase=filebase,eicmax=listArguments[["eicmax"]],eicwidth=listArguments[["eicwidth"]],sortpval=TRUE,value=listArguments[["value"]],h=listArguments[["h"]],w=listArguments[["w"]],mzdec=listArguments[["mzdec"]])
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111
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112 diffrepOri = diffrep
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113
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114 # renamming of the column rtmed to rt to fit with camera peaklist function output
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115 colnames(diffrep)[colnames(diffrep)=="rtmed"] <- "rt"
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116 colnames(diffrep)[colnames(diffrep)=="mzmed"] <- "mz"
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117
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118 # combines results and reorder columns
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119 diffrep = merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F)
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120 diffrep = cbind(diffrep[,!(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))],diffrep[,(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))])
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121
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122 diffrep = RTSecondToMinute(diffrep, listArguments[["convertRTMinute"]])
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123 diffrep = formatIonIdentifiers(diffrep, numDigitsRT=listArguments[["numDigitsRT"]], numDigitsMZ=listArguments[["numDigitsMZ"]])
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124
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125 if(listArguments[["sortpval"]]){
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126 diffrep=diffrep[order(diffrep$pvalue), ]
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127 }
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128
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129 write.table(diffrep, sep="\t", quote=FALSE, row.names=FALSE, file=paste(new_file_path,filebase,"-tabular_visible_tabular",sep=""))
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130
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131 if (listArguments[["eicmax"]] != 0) {
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132 diffreport_png2pdf(filebase, new_file_path)
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133 }
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134 }
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135 }
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136 }
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137 }
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138
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139
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140 # --- variableMetadata ---
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141 variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))]
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142 variableMetadata = RTSecondToMinute(variableMetadata, listArguments[["convertRTMinute"]])
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143 variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=listArguments[["numDigitsRT"]], numDigitsMZ=listArguments[["numDigitsMZ"]])
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144 # if we have 2 conditions, we keep stat of diffrep
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145 if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))==2) {
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146 variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F)
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147 if(exists("listArguments[[\"sortpval\"]]")){
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148 variableMetadata=variableMetadata[order(variableMetadata$pvalue), ]
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149 }
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150 }
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151
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152 variableMetadataOri=variableMetadata
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153 write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput)
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154
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155 return(list("xa"=xa,"diffrep"=diffrepOri,"variableMetadata"=variableMetadataOri));
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156
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157 }
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158
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159
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160 combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, intval="into", convertRTMinute=F, numDigitsMZ=0, numDigitsRT=0, variableMetadataOutput="variableMetadata.tsv"){
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161
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162 #Load the two Rdata to extract the xset objects from positive and negative mode
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163 cat("\tObject xset from positive mode\n")
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164 print(xaP)
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165 cat("\n")
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166
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167 cat("\tObject xset from negative mode\n")
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168 print(xaN)
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169 cat("\n")
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170
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171 cat("\n")
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172 cat("\tCombining...\n")
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173 #Convert the string to numeric for creating matrix
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174 row=as.numeric(strsplit(ruleset,",")[[1]][1])
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175 column=as.numeric(strsplit(ruleset,",")[[1]][2])
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176 ruleset=cbind(row,column)
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177 #Test if the file comes from an older version tool
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178 if ((!is.null(xaP)) & (!is.null(xaN))) {
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179 #Launch the combinexsannos function from CAMERA
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180 cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset)
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181 } else {
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182 stop("You must relauch the CAMERA.annotate step with the lastest version.")
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183 }
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184
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185 if(pos){
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186 xa=xaP
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187 listOFlistArgumentsP=listOFlistArguments
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188 mode="neg. Mode"
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189 } else {
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190 xa=xaN
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191 listOFlistArgumentsN=listOFlistArguments
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192 mode="pos. Mode"
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193 }
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194
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195 peakList=getPeaklist(xa,intval=intval)
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196 peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name");
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197 variableMetadata=cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup",mode)]);
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198 variableMetadata=variableMetadata[,!(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))]
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199
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200 #Test if there are more than two classes (conditions)
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201 if ( nlevels(sampclass(xaP@xcmsSet))==2 & (!is.null(diffrepN)) & (!is.null(diffrepP))) {
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202 diffrepP = diffrepP[,c("name","fold","tstat","pvalue")]; colnames(diffrepP) = paste("P.",colnames(diffrepP),sep="")
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203 diffrepN = diffrepN[,c("name","fold","tstat","pvalue")]; colnames(diffrepN) = paste("N.",colnames(diffrepN),sep="")
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204
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205 variableMetadata = merge(variableMetadata, diffrepP, by.x="name", by.y="P.name")
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206 variableMetadata = merge(variableMetadata, diffrepN, by.x="name", by.y="N.name")
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207 }
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208
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209 rownames(variableMetadata) = NULL
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210 #TODO: checker
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211 #colnames(variableMetadata)[1:2] = c("name","mz/rt");
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212
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213 variableMetadata = RTSecondToMinute(variableMetadata, convertRTMinute)
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214 variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=numDigitsRT, numDigitsMZ=numDigitsMZ)
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215
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216 #If the user want to keep only the metabolites which match a difference
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217 if(keep_meta){
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218 variableMetadata=variableMetadata[variableMetadata[,c(mode)]!="",]
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219 }
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220
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221 #Write the output into a tsv file
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222 write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput)
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223 return(variableMetadata);
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224
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225 }