Mercurial > repos > mmonsoor > camera_combinexsannos
view lib.r @ 4:87570e9b71f5 draft
planemo upload commit 9d47e3b467dbbe0af0d90a937c5e9f2c4b958c4b
author | lecorguille |
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date | Mon, 25 Apr 2016 11:07:23 -0400 |
parents | |
children | 198b035d4848 |
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# lib.r version="2.2.1" #The function create a pdf from the different png generated by diffreport diffreport_png2pdf <- function(filebase, new_file_path) { pdfEicOutput = paste(new_file_path,filebase,"-eic_visible_pdf",sep="") pdfBoxOutput = paste(new_file_path,filebase,"-box_visible_pdf",sep="") system(paste("gm convert ",filebase,"_eic/*.png ",filebase,"_eic.pdf",sep="")) system(paste("gm convert ",filebase,"_box/*.png ",filebase,"_box.pdf",sep="")) file.copy(paste(filebase,"_eic.pdf",sep=""), pdfEicOutput) file.copy(paste(filebase,"_box.pdf",sep=""), pdfBoxOutput) } #The function annotateDiffreport without the corr function which bugs annotatediff <- function(xset=xset, listArguments=listArguments, variableMetadataOutput="variableMetadata.tsv", dataMatrixOutput="dataMatrix.tsv",new_file_path=NULL) { # Resolve the bug with x11, with the function png options(bitmapType='cairo') #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. res=try(is.null(xset@filled)) # ------ annot ------- listArguments[["calcCiS"]]=as.logical(listArguments[["calcCiS"]]) listArguments[["calcIso"]]=as.logical(listArguments[["calcIso"]]) listArguments[["calcCaS"]]=as.logical(listArguments[["calcCaS"]]) #graphMethod parameter bugs where this parameter is not defined in quick=true if(listArguments[["quick"]]==TRUE) { xa= annotate(object=xset,nSlaves=1,sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) } else { xa= annotate(object=xset,nSlaves=1,sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],graphMethod=listArguments[["graphMethod"]],cor_eic_th=listArguments[["cor_eic_th"]],pval=listArguments[["pval"]],calcCiS=listArguments[["calcCiS"]],calcIso=listArguments[["calcIso"]],calcCaS=listArguments[["calcCaS"]],multiplier=listArguments[["multiplier"]],maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) } peakList=getPeaklist(xa,intval=listArguments[["intval"]]) peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); # --- Multi condition : diffreport --- diffrep=NULL if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))>=2) { #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. res=try(is.null(xset@filled)) classes=levels(sampclass(xset)) x=1:(length(classes)-1) for (i in seq(along=x) ) { y=1:(length(classes)) for (n in seq(along=y)){ if(i+n <= length(classes)){ filebase=paste(classes[i],class2=classes[i+n],sep="-vs-") 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"]]) #combines results diffreportTSV=merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F) diffreportTSV=cbind(diffreportTSV[,!(colnames(diffreportTSV) %in% c(sampnames(xa@xcmsSet)))],diffreportTSV[,(colnames(diffreportTSV) %in% c(sampnames(xa@xcmsSet)))]) if(listArguments[["sortpval"]]){ diffreportTSV=diffreportTSV[order(diffreportTSV$pvalue), ] } if (listArguments[["convert_param"]]){ #converting the retention times (seconds) into minutes diffreportTSV$rt=diffreportTSV$rt/60;diffreportTSV$rtmin=diffreportTSV$rtmin/60; diffreportTSV$rtmax=diffreportTSV$rtmax/60; } write.table(diffreportTSV, sep="\t", quote=FALSE, row.names=FALSE, file=paste(new_file_path,filebase,"-tabular_visible_tabular",sep="")) if (listArguments[["eicmax"]] != 0) { diffreport_png2pdf(filebase, new_file_path) } } } } } # --- variableMetadata --- variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] # if we have 2 conditions, we keep stat of diffrep if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))==2) { variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F) if(exists("listArguments[[\"sortpval\"]]")){ variableMetadata=variableMetadata[order(variableMetadata$pvalue), ] } } variableMetadataOri=variableMetadata if (listArguments[["convert_param"]]){ #converting the retention times (seconds) into minutes print("converting the retention times into minutes in the variableMetadata") variableMetadata$rt=variableMetadata$rt/60;variableMetadata$rtmin=variableMetadata$rtmin/60; variableMetadata$rtmax=variableMetadata$rtmax/60; } #Transform metabolites name variableMetadata$name= paste("M",round(variableMetadata$mz,digits=listArguments[["num_digits"]]),"T",round(variableMetadata$rt),sep="") write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) # --- dataMatrix --- dataMatrix = peakList[,(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] dataMatrix=cbind(peakList$name,dataMatrix); colnames(dataMatrix)[1] = c("name"); if (listArguments[["convert_param"]]){ #converting the retention times (seconds) into minutes print("converting the retention times into minutes in the dataMatrix ids") peakList$rt=peakList$rt/60 } dataMatrix$name= paste("M",round(peakList$mz,digits=listArguments[["num_digits"]]),"T",round(peakList$rt),sep="") write.table(dataMatrix, sep="\t", quote=FALSE, row.names=FALSE, file=dataMatrixOutput) return(list("xa"=xa,"diffrep"=diffrep,"variableMetadata"=variableMetadataOri)); } combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,convert_param=FALSE,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, variableMetadataOutput="variableMetadata.tsv"){ #Load the two Rdata to extract the xset objects from positive and negative mode cat("\tObject xset from positive mode\n") print(xaP) cat("\n") cat("\tObject xset from negative mode\n") print(xaN) cat("\n") cat("\n") cat("\tCombining...\n") #Convert the string to numeric for creating matrix row=as.numeric(strsplit(ruleset,",")[[1]][1]) column=as.numeric(strsplit(ruleset,",")[[1]][2]) ruleset=cbind(row,column) #Test if the file comes from an older version tool if ((!is.null(xaP)) & (!is.null(xaN))) { #Launch the combinexsannos function from CAMERA cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset) } else { stop("You must relauch the CAMERA.annotate step with the lastest version.") } if(pos){ xa=xaP listOFlistArgumentsP=listOFlistArguments mode="neg. Mode" } else { xa=xaN listOFlistArgumentsN=listOFlistArguments mode="pos. Mode" } intval = "into"; for (steps in names(listOFlistArguments)) { if (!is.null(listOFlistArguments[[steps]]$intval)) intval = listOFlistArguments[[steps]]$intval } peakList=getPeaklist(xa,intval=intval) peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); variableMetadata=cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup",mode)]); variableMetadata=variableMetadata[,!(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))] #Test if there are more than two classes (conditions) if ( nlevels(sampclass(xaP@xcmsSet))==2 & (!is.null(diffrepN)) & (!is.null(diffrepP))) { diffrepP = diffrepP[,c("name","fold","tstat","pvalue")]; colnames(diffrepP) = paste("P.",colnames(diffrepP),sep="") diffrepN = diffrepN[,c("name","fold","tstat","pvalue")]; colnames(diffrepN) = paste("N.",colnames(diffrepN),sep="") variableMetadata = merge(variableMetadata, diffrepP, by.x="name", by.y="P.name") variableMetadata = merge(variableMetadata, diffrepN, by.x="name", by.y="N.name") } rownames(variableMetadata) = NULL #TODO: checker #colnames(variableMetadata)[1:2] = c("name","mz/rt"); #If the user want to convert the retention times (seconds) into minutes. if (listArguments[["convert_param"]]){ #converting the retention times (seconds) into minutes cat("\tConverting the retention times into minutes\n") variableMetadata$rtmed=cAnnot$rt/60; variableMetadata$rtmin=cAnnot$rtmin/60; variableMetadata$rtmax=cAnnot$rtmax/60; } #If the user want to keep only the metabolites which match a difference if(keep_meta){ variableMetadata=variableMetadata[variableMetadata[,c(mode)]!="",] } #Write the output into a tsv file write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) return(variableMetadata); }