# HG changeset patch # User lecorguille # Date 1491470795 14400 # Node ID a1b528cba999406afa2238be225fe273be347c81 # Parent f24b9c360a60ff35ae9a73727627ea212a9aa64a planemo upload commit 50069e075172852530c906581eb4497e733127b6 diff -r f24b9c360a60 -r a1b528cba999 ProbMetab.xml --- a/ProbMetab.xml Wed Feb 15 11:45:26 2017 -0500 +++ b/ProbMetab.xml Thu Apr 06 05:26:35 2017 -0400 @@ -180,9 +180,8 @@ (html) - - (acquisition_options['mode'] == 'one') + (drop_new-file_path['mode'] == 'one') @@ -203,32 +202,28 @@ + - - - - - - - - - + + + + + + + - - - - - - - - - + + + + + + diff -r f24b9c360a60 -r a1b528cba999 lib.r --- a/lib.r Wed Feb 15 11:45:26 2017 -0500 +++ b/lib.r Thu Apr 06 05:26:35 2017 -0400 @@ -1,316 +1,316 @@ -# lib.r ProbMetab version="1.0.0" -# Author: Misharl Monsoor ABIMS TEAM mmonsoor@sb-roscoff.fr -# Contributors: Yann Guitton and Jean-francois Martin - - -##Main probmetab function launch by the Galaxy ProbMetab wrapper -probmetab = function(xa, xaP, xaN, variableMetadata, variableMetadataP, variableMetadataN, listArguments){ - ##ONE MODE ACQUISITION## - if(listArguments[["mode_acquisition"]]=="one") { +# lib.r ProbMetab version="1.0.0" +# Author: Misharl Monsoor ABIMS TEAM mmonsoor@sb-roscoff.fr +# Contributors: Yann Guitton and Jean-francois Martin + + +##Main probmetab function launch by the Galaxy ProbMetab wrapper +probmetab = function(xa, xaP, xaN, variableMetadata, variableMetadataP, variableMetadataN, listArguments){ + ##ONE MODE ACQUISITION## + if(listArguments[["mode_acquisition"]]=="one") { comb=NULL - - #Get the polarity from xa object - polarity=xa@polarity - #SNR option - if ("xsetnofill" %in% names(listArguments)) { - load(listArguments[["xsetnofill"]]) - xsetnofill=xset - } - else{ - xsetnofill=NULL - } - #Exclude samples - if ("toexclude" %in% names(listArguments)) { - toexclude=listArguments[["toexclude"]] - } - else { - toexclude=NULL - } - ionAnnot=get.annot(xa, polarity=polarity, allowMiss=listArguments[["allowMiss"]],xset=xsetnofill,toexclude=toexclude) - comb=NULL - } - - ##TWO MODES ACQUISITION## - #Mode annotatediffreport - else if(listArguments[["inputs_mode"]]=="two"){ - ##Prepare the objects that will be used for the get.annot function - comb=1 - - - xsetPnofill=NULL - xsetNnofill=NULL + + #Get the polarity from xa object + polarity=xa@polarity + #SNR option + if ("xsetnofill" %in% names(listArguments)) { + load(listArguments[["xsetnofill"]]) + xsetnofill=xset + } + else{ + xsetnofill=NULL + } + #Exclude samples + if ("toexclude" %in% names(listArguments)) { + toexclude=listArguments[["toexclude"]] + } + else { + toexclude=NULL + } + ionAnnot=get.annot(xa, polarity=polarity, allowMiss=listArguments[["allowMiss"]],xset=xsetnofill,toexclude=toexclude) + comb=NULL + } + + ##TWO MODES ACQUISITION## + #Mode annotatediffreport + else if(listArguments[["inputs_mode"]]=="two"){ + ##Prepare the objects that will be used for the get.annot function + comb=1 + + + xsetPnofill=NULL + xsetNnofill=NULL # TODO: a reactiver - #if ("xsetPnofill" %in% names(listArguments)) { - # load(listArguments[["xsetPnofill"]]) - # xsetPnofill=xset - #} - #if ("xsetNnofill" %in% names(listArguments)) { - # load(listArguments[["xsetNnofill"]]) - # xsetNnofill=xset - #} - # include CAMERA non-annotated compounds, and snr retrieval - # comb 2+ - used on Table 1 - ionAnnotP2plus = get.annot(axP, allowMiss=listArguments[["allowMiss"]], xset=xsetPnofill,toexclude=listArguments[["toexclude"]]) - ionAnnotN2plus = get.annot(axN, polarity="negative", allowMiss=listArguments[["allowMiss"]], xset=xsetNnofill,toexclude=listArguments[["toexclude"]]) - ionAnnot = combineMolIon(ionAnnotP2plus, ionAnnotN2plus) - print(sum(ionAnnot$molIon[,3]==1)) - print(sum(ionAnnot$molIon[,3]==0)) - write.table(ionAnnot[1], sep="\t", quote=FALSE, row.names=FALSE, file="CombineMolIon.tsv") - #Merge variableMetadata Negative and positive acquisitions mode - - - #Mode combinexsannos TODO bug avec tableau issus de combinexsannos - #else { - #load(listArguments[["image_combinexsannos"]]) - #image_combinexsannos=cAnnot - ##Prepare the objects that will be used for the combineMolIon function - #load(listArguments[["image_pos"]]) - #image_pos=xa - #ionAnnot=combineMolIon(peaklist=cAnnot, cameraobj=image_pos, polarity="pos") - #} - - } - - ##DATABASE MATCHING## - if (listArguments[["kegg_db"]]=="KEGG"){ - DB=build.database.kegg(orgID = NULL) - } - else{ - table_list <<- NULL - ids=strsplit(listArguments[["kegg_db"]],",") - ids=ids[[1]] - if(length(ids)>1){ - for(i in 1:length(ids)){ - table_list[[i]] <- build.database.kegg(ids[i]) - } - db_table=do.call("rbind",table_list) - DB=unique(db_table) - } - else{ - DB=build.database.kegg(listArguments[["kegg_db"]]) - } - } - #Matching des mass exactes mesurees avec les masses des compounds KEGG (pas M+H ou M-H) - reactionM = create.reactionM(DB, ionAnnot, ppm.tol=listArguments[["ppm_tol"]]) - ##PROBABILITY RANKING## - # number of masses with candidates inside the fixed mass window - # and masses with more than one candidate - length(unique(reactionM[reactionM[,"id"]!="unknown",1])) - sum(table(reactionM[reactionM[,"id"]!="unknown",1])>1) - #if (listArguments[["useIso"]]){ - #BUG TODO - # Calculate the ratio between observed and theoretical isotopic patterns. - # If you don't have an assessment of carbon offset to carbon number prediction - # skip this step and use the reactionM as input to weigthM function. - #isoPatt < incorporate.isotopes(comb2plus, reactionM, , samp=12:23, DB=DB) - # calculate the likelihood of each mass to compound assignment using mass accuracy,and isotopic pattern, when present - #wl < weightM(isoPatt,intervals=seq(0,1000,by=500), offset=c(3.115712, 3.434146, 2.350798)) - - #isoPatt=incorporate.isotopes(ionAnnot, reactionM,comb=comb,var=listArguments[["var"]],DB=DB) - - #wl = weightM(reactionM, useIso=true) - #} - #else { - #wl = weightM(reactionM, useIso=FALSE) - #} - wl =weightM(reactionM, useIso=FALSE) - w = design.connection(reactionM) - # Probability calculations - x = 1:ncol(wl$wm) - y = 1:nrow(wl$wm) - conn = gibbs.samp(x, y, 5000, w, wl$wm) - ansConn = export.class.table(conn, reactionM, ionAnnot, DB=DB,html=listArguments[["html"]],filename="AnalysisExample",prob=listArguments[["prob"]]) - if(listArguments[["html"]]){ - #Zip the EICS plot - system(paste('zip -r "Analysis_Report.zip" "AnalysisExample_fig"')) - } - - # calculate the correlations and partial correlations and cross reference then with reactions - mw=which(w==1,arr.ind=TRUE) - #reac2cor function : Use the intensity of putative molecules in repeated samples to calculate correlations and partial - #correlation in a user defined threshold of false discovery rate for significance testing. After the - #correlation test the function also overlay significant correlations with all putative reactions between - #two masses. - #It generates a list of estimated correlations and reactions. - corList=reac2cor(mw,ansConn$classTable,listArguments[["opt"]],listArguments[["corths"]],listArguments[["corprob"]],listArguments[["pcorprob"]]) - ans=list("ansConn"=ansConn,"corList"=corList) - #Generate the siff table for CytoScape - cytoscape_output(corList,ansConn) + #if ("xsetPnofill" %in% names(listArguments)) { + # load(listArguments[["xsetPnofill"]]) + # xsetPnofill=xset + #} + #if ("xsetNnofill" %in% names(listArguments)) { + # load(listArguments[["xsetNnofill"]]) + # xsetNnofill=xset + #} + # include CAMERA non-annotated compounds, and snr retrieval + # comb 2+ - used on Table 1 + ionAnnotP2plus = get.annot(axP, allowMiss=listArguments[["allowMiss"]], xset=xsetPnofill,toexclude=listArguments[["toexclude"]]) + ionAnnotN2plus = get.annot(axN, polarity="negative", allowMiss=listArguments[["allowMiss"]], xset=xsetNnofill,toexclude=listArguments[["toexclude"]]) + ionAnnot = combineMolIon(ionAnnotP2plus, ionAnnotN2plus) + print(sum(ionAnnot$molIon[,3]==1)) + print(sum(ionAnnot$molIon[,3]==0)) + write.table(ionAnnot[1], sep="\t", quote=FALSE, row.names=FALSE, file="CombineMolIon.tsv") + #Merge variableMetadata Negative and positive acquisitions mode - #Execute the merge_probmetab function to merge the variableMetadata table and annotations from ProbMetab results + #Mode combinexsannos TODO bug avec tableau issus de combinexsannos + #else { + #load(listArguments[["image_combinexsannos"]]) + #image_combinexsannos=cAnnot + ##Prepare the objects that will be used for the combineMolIon function + #load(listArguments[["image_pos"]]) + #image_pos=xa + #ionAnnot=combineMolIon(peaklist=cAnnot, cameraobj=image_pos, polarity="pos") + #} + + } + + ##DATABASE MATCHING## + if (listArguments[["kegg_db"]]=="KEGG"){ + DB=build.database.kegg(orgID = NULL) + } + else{ + table_list <<- NULL + ids=strsplit(listArguments[["kegg_db"]],",") + ids=ids[[1]] + if(length(ids)>1){ + for(i in 1:length(ids)){ + table_list[[i]] <- build.database.kegg(ids[i]) + } + db_table=do.call("rbind",table_list) + DB=unique(db_table) + } + else{ + DB=build.database.kegg(listArguments[["kegg_db"]]) + } + } + #Matching des mass exactes mesurees avec les masses des compounds KEGG (pas M+H ou M-H) + reactionM = create.reactionM(DB, ionAnnot, ppm.tol=listArguments[["ppm_tol"]]) + ##PROBABILITY RANKING## + # number of masses with candidates inside the fixed mass window + # and masses with more than one candidate + length(unique(reactionM[reactionM[,"id"]!="unknown",1])) + sum(table(reactionM[reactionM[,"id"]!="unknown",1])>1) + #if (listArguments[["useIso"]]){ + #BUG TODO + # Calculate the ratio between observed and theoretical isotopic patterns. + # If you don't have an assessment of carbon offset to carbon number prediction + # skip this step and use the reactionM as input to weigthM function. + #isoPatt < incorporate.isotopes(comb2plus, reactionM, , samp=12:23, DB=DB) + # calculate the likelihood of each mass to compound assignment using mass accuracy,and isotopic pattern, when present + #wl < weightM(isoPatt,intervals=seq(0,1000,by=500), offset=c(3.115712, 3.434146, 2.350798)) + + #isoPatt=incorporate.isotopes(ionAnnot, reactionM,comb=comb,var=listArguments[["var"]],DB=DB) + + #wl = weightM(reactionM, useIso=true) + #} + #else { + #wl = weightM(reactionM, useIso=FALSE) + #} + wl =weightM(reactionM, useIso=FALSE) + w = design.connection(reactionM) + # Probability calculations + x = 1:ncol(wl$wm) + y = 1:nrow(wl$wm) + conn = gibbs.samp(x, y, 5000, w, wl$wm) + ansConn = export.class.table(conn, reactionM, ionAnnot, DB=DB,html=listArguments[["html"]],filename="AnalysisExample",prob=listArguments[["prob"]]) + if(listArguments[["html"]]){ + #Zip the EICS plot + system(paste('zip -r "Analysis_Report.zip" "AnalysisExample_fig"')) + } + + # calculate the correlations and partial correlations and cross reference then with reactions + mw=which(w==1,arr.ind=TRUE) + #reac2cor function : Use the intensity of putative molecules in repeated samples to calculate correlations and partial + #correlation in a user defined threshold of false discovery rate for significance testing. After the + #correlation test the function also overlay significant correlations with all putative reactions between + #two masses. + #It generates a list of estimated correlations and reactions. + corList=reac2cor(mw,ansConn$classTable,listArguments[["opt"]],listArguments[["corths"]],listArguments[["corprob"]],listArguments[["pcorprob"]]) + ans=list("ansConn"=ansConn,"corList"=corList) + #Generate the siff table for CytoScape + cytoscape_output(corList,ansConn) + + + #Execute the merge_probmetab function to merge the variableMetadata table and annotations from ProbMetab results if(listArguments[["mode_acquisition"]]=="one") { #Retrocompatibility with previous annotateDiffreport variableMetadata dataframe (must replace mzmed column by mz, and rtmed by rt) names(variableMetadata)[names(variableMetadata)=="mzmed"] <- "mz" - names(variableMetadata)[names(variableMetadata)=="rtmed"] <- "rt" - variableM=merge_probmetab(variableMetadata, ansConn) + names(variableMetadata)[names(variableMetadata)=="rtmed"] <- "rt" + variableM=merge_probmetab(variableMetadata, ansConn) write.table(variableM, sep="\t", quote=FALSE, row.names=FALSE, file="variableMetadata.tsv") } else if (listArguments[["mode_acquisition"]]=="two") { #Retrocompatibility with previous annotateDiffreport variableMetadata dataframe (must replace mzmed column by mz, and rtmed by rt) names(variableMetadataP)[names(variableMetadata)=="mzmed"] <- "mz" names(variableMetadataP)[names(variableMetadata)=="rtmed"] <- "rt" names(variableMetadataN)[names(variableMetadata)=="mzmed"] <- "mz" - names(variableMetadataN)[names(variableMetadata)=="rtmed"] <- "rt" - variableMP=merge_probmetab(variableMetadataP, ansConn) - write.table(variableMP, sep="\t", quote=FALSE, row.names=FALSE, file="variableMetadata_Positive.tsv") - variableMN=merge_probmetab(variableMetadataN, ansConn) - write.table(variableMN, sep="\t", quote=FALSE, row.names=FALSE, file="variableMetadata_Negative.tsv") + names(variableMetadataN)[names(variableMetadata)=="rtmed"] <- "rt" + variableMP=merge_probmetab(variableMetadataP, ansConn) + write.table(variableMP, sep="\t", quote=FALSE, row.names=FALSE, file="variableMetadata_Positive.tsv") + variableMN=merge_probmetab(variableMetadataN, ansConn) + write.table(variableMN, sep="\t", quote=FALSE, row.names=FALSE, file="variableMetadata_Negative.tsv") + } + + return(ans) + +} + +##Function that generates a siff table for CytoScape +cytoscape_output=function(corList,ansConn){ + signif_cor=as.data.frame(corList$signif.cor) + classTable=as.data.frame(ansConn$classTable) + #Siff table + siff_table=cbind(signif_cor["node1"],signif_cor["cor"],signif_cor["node2"]) + #attribute table output for Cytoscape + + ## START Code part from the export2cytoscape function of ProbMetab written by Ricardo R. Silva + for (i in 1:nrow(classTable)) if (classTable[i, 1] == ""){ + classTable[i, c(1, 4, 6, 7)] <- classTable[i - 1, c(1, 4, 6, 7)] } - - return(ans) - -} - -##Function that generates a siff table for CytoScape -cytoscape_output=function(corList,ansConn){ - signif_cor=as.data.frame(corList$signif.cor) - classTable=as.data.frame(ansConn$classTable) - #Siff table - siff_table=cbind(signif_cor["node1"],signif_cor["cor"],signif_cor["node2"]) - #attribute table output for Cytoscape - - ## START Code part from the export2cytoscape function of ProbMetab written by Ricardo R. Silva - for (i in 1:nrow(classTable)) if (classTable[i, 1] == ""){ - classTable[i, c(1, 4, 6, 7)] <- classTable[i - 1, c(1, 4, 6, 7)] - } - msel <- as.matrix(classTable[, 1:7]) - msel <- cbind(msel[, 6], msel[,-6]) - colnames(msel)[1] <- "Id" - msel[, 1] <- sub("^\\s+", "", msel[, 1]) - colnames(msel)[1] <- "Id" - ids <- unique(msel[, 1]) - attrMatrix <- matrix("", nrow = length(ids), ncol = ncol(msel)-1) - for (i in 1:length(ids)) { - attrMatrix[i, 1] <- unique(msel[msel[, 1] == ids[i], - 2]) - attrMatrix[i, 2] <- paste("[", paste(msel[msel[, - 1] == ids[i], 3], collapse = ", "), "]", sep = "") - attrMatrix[i, 3] <- paste("[", paste(msel[msel[, - 1] == ids[i], 4], collapse = ", "), "]", sep = "") - attrMatrix[i, 4] <- unique(msel[msel[, 1] == ids[i], - 5]) - attrMatrix[i, 5] <- paste("[", paste(msel[msel[, - 1] == ids[i], 6], collapse = ", "), "]", sep = "") - attrMatrix[i, 6] <- unique(msel[msel[, 1] == ids[i], - 7]) - } - ids <- as.numeric(unique(msel[, 1])) - attrMatrix <- cbind(ids, attrMatrix) - colnames(attrMatrix) <- colnames(msel) - ## END Code part from the export2cytoscape function of ProbMetab writieen by Ricardo R. Silva - write.table(attrMatrix, sep="\t", quote=FALSE, row.names=FALSE, file="Analysis_Report.tsv") - write.table(siff_table, sep="\t", quote=FALSE, row.names=FALSE, file="sif.tsv") - - return(attrMatrix) -} - -##Functions written by Jean-Francois Martin - -deter_ioni <- function (aninfo, pm) -{ - # determine ionisation in ProbMetab result file, used in function merge_probmetab - # input : for 1 ion, aninfo = string with m/z rt and CAMERA annotation from ProbMetab result file - # if the difference between m/z and the probmetab proposed mass is ~1 we use the sign (positive or negative) of this diference - # to define the type of ionisation - # If adduct or fragment was detected, therefore diff >>1 and so, we search for substring "+" ou "2+" ou "3+" ou "-"... - # to define the type of ionisation - # aninfo : vecteur of character resulting of the parsing(sep="#") of the probmetab annotation - if (round(abs(as.numeric(aninfo[1]) - pm),0) ==1) { - if (as.numeric(aninfo[1]) - pm <0) {esi <- "n"} else {esi <- "p"} - } else - if (!is.na(aninfo[4])) { - anstr <- aninfo[4] - # cat(anstr) - if ((grepl("]+",anstr,fixed=T)==T) || (grepl("]2+",anstr,fixed=T)==T) || (grepl("]3+",anstr,fixed=T)==T)) { esi <- "p"} - else - if ((grepl("]-",anstr,fixed=T)==T) || (grepl("]2-",anstr,fixed=T)==T) || (grepl("]3-",anstr,fixed=T)==T)) { esi <- "n"} - # cat(" ioni ",esi,"\n") - } else - { esi <- "u"} - - return(esi) -} - - -merge_probmetab <- function(metaVar,ansConn) { - ## Parse ProbMetab information result file and merge in variable_metaData initial file - ## inputs : - ## metaVar : data.frame of metadataVariable input of probmetab function - ## ansConn : data.frame of ProbMetab result - ## output : dataframe with Probmetab results merge with variableMetadata - ## Constante - ## iannot : indice de la colonne annotation dans le resultat de probMetab - iannot <- 4 - - ## definition of an unique identification of ions mz with 3 decimals and rt(sec) with 1 decimal to avoid - ## duplicate ions name in the diffreport result file - ions <- paste ("M",round(metaVar$mz,3),"T",round(metaVar$rt,1),sep="") - metaVar <- data.frame(ions,metaVar) - - ###### Result data.frame from ProbMetab result list - an_ini <- ansConn$classTable - - ## Suppression of rows without mz and rt or unknown and columns of intensities - ## COLUMNS SUBSCRIPTS HAVE TO BE CHECKED WITh DIFFERENT RESULTS FILES - an <- an_ini[(an_ini[,2]!="unknown"),c(1,2,3,7)] - ## initialisation of vectors receiving the result of the parse of the column annotation (subscrip iannot) - mz <- rep(0,dim(an)[1]) - rt <- rep(0,dim(an)[1]) - propmz <- rep(0,dim(an)[1]) - ioni <- rep("u",dim(an)[1]) - - ## parse the column annotation and define ionisation mode - for (i in 1:dim(an)[1]) { - if (an[i,1] != "") { - info_mzrt <- unlist(strsplit(an[i,iannot],"#")) - propmz[i] <- as.numeric(an[i,1]) - mz[i] <- as.numeric(info_mzrt[1]) - rt[i] <- as.numeric(info_mzrt[2]) - ioni[i] <- deter_ioni(info_mzrt,as.numeric(an[i,1])) - } - else { - propmz[i] <- as.numeric(propmz[i-1]) - mz[i] <- as.numeric(mz[i-1]) - rt[i] <- as.numeric(rt[i-1]) - ioni[i] <- ioni[i-1] - } - } - - ## definition of an unique identification of ions : mz with 3 decimals and rt(sec) with 1 decimal - ## The same as for the metadataVariable data.frame to match with. - ions <- paste ("M",round(mz,3),"T",round(rt,1),sep="") - an <- data.frame(ions,ioni,propmz,mz,rt,an) - - ## transposition of the different probmetab annotations which are in different rows in the initial result data.frame - ## on only 1 row separated with a ";" - li <- as.matrix(table(an$propmz)) - li <- data.frame(dimnames(li)[1],li) - dimnames(li)[[2]][1] <- "propmz" - ions <- rep("u",dim(li)[1]) - propmz <- rep(0,dim(li)[1]) - mpc <- rep("c",dim(li)[1]) - proba <- rep("p",dim(li)[1]) - c <- 0 - while (c < dim(li)[1]) { - c <- c + 1 - suban <- an[an$propmz==li[c,1],] - ions[c] <- as.character(suban[1,1]) - propmz[c] <- as.numeric(suban[1,3]) - mpc[c] <- paste(suban[,7],collapse=";") - proba[c] <- paste(as.character(suban[,8]),collapse=";") - } - - ## Creation of the data.frame with 1 row per ions - anc <- data.frame(ions,propmz,mpc,proba) - anc <- anc[order(anc[,1]),] - - metaVarFinal <- merge(metaVar, anc, by.x=1, by.y=1, all.x=T, all.y=T) - metaVarFinal <- metaVarFinal[,-1] - #write.table(metaVarFinal,file="res.txt", sep="\t", row.names=F, quote=F) - - return (metaVarFinal) -} + msel <- as.matrix(classTable[, 1:7]) + msel <- cbind(msel[, 6], msel[,-6]) + colnames(msel)[1] <- "Id" + msel[, 1] <- sub("^\\s+", "", msel[, 1]) + colnames(msel)[1] <- "Id" + ids <- unique(msel[, 1]) + attrMatrix <- matrix("", nrow = length(ids), ncol = ncol(msel)-1) + for (i in 1:length(ids)) { + attrMatrix[i, 1] <- unique(msel[msel[, 1] == ids[i], + 2]) + attrMatrix[i, 2] <- paste("[", paste(msel[msel[, + 1] == ids[i], 3], collapse = ", "), "]", sep = "") + attrMatrix[i, 3] <- paste("[", paste(msel[msel[, + 1] == ids[i], 4], collapse = ", "), "]", sep = "") + attrMatrix[i, 4] <- unique(msel[msel[, 1] == ids[i], + 5]) + attrMatrix[i, 5] <- paste("[", paste(msel[msel[, + 1] == ids[i], 6], collapse = ", "), "]", sep = "") + attrMatrix[i, 6] <- unique(msel[msel[, 1] == ids[i], + 7]) + } + ids <- as.numeric(unique(msel[, 1])) + attrMatrix <- cbind(ids, attrMatrix) + colnames(attrMatrix) <- colnames(msel) + ## END Code part from the export2cytoscape function of ProbMetab writieen by Ricardo R. Silva + write.table(attrMatrix, sep="\t", quote=FALSE, row.names=FALSE, file="Analysis_Report.tsv") + write.table(siff_table, sep="\t", quote=FALSE, row.names=FALSE, file="sif.tsv") + + return(attrMatrix) +} + +##Functions written by Jean-Francois Martin + +deter_ioni <- function (aninfo, pm) +{ + # determine ionisation in ProbMetab result file, used in function merge_probmetab + # input : for 1 ion, aninfo = string with m/z rt and CAMERA annotation from ProbMetab result file + # if the difference between m/z and the probmetab proposed mass is ~1 we use the sign (positive or negative) of this diference + # to define the type of ionisation + # If adduct or fragment was detected, therefore diff >>1 and so, we search for substring "+" ou "2+" ou "3+" ou "-"... + # to define the type of ionisation + # aninfo : vecteur of character resulting of the parsing(sep="#") of the probmetab annotation + if (round(abs(as.numeric(aninfo[1]) - pm),0) ==1) { + if (as.numeric(aninfo[1]) - pm <0) {esi <- "n"} else {esi <- "p"} + } else + if (!is.na(aninfo[4])) { + anstr <- aninfo[4] + # cat(anstr) + if ((grepl("]+",anstr,fixed=T)==T) || (grepl("]2+",anstr,fixed=T)==T) || (grepl("]3+",anstr,fixed=T)==T)) { esi <- "p"} + else + if ((grepl("]-",anstr,fixed=T)==T) || (grepl("]2-",anstr,fixed=T)==T) || (grepl("]3-",anstr,fixed=T)==T)) { esi <- "n"} + # cat(" ioni ",esi,"\n") + } else + { esi <- "u"} + + return(esi) +} + + +merge_probmetab <- function(metaVar,ansConn) { + ## Parse ProbMetab information result file and merge in variable_metaData initial file + ## inputs : + ## metaVar : data.frame of metadataVariable input of probmetab function + ## ansConn : data.frame of ProbMetab result + ## output : dataframe with Probmetab results merge with variableMetadata + ## Constante + ## iannot : indice de la colonne annotation dans le resultat de probMetab + iannot <- 4 + + ## definition of an unique identification of ions mz with 3 decimals and rt(sec) with 1 decimal to avoid + ## duplicate ions name in the diffreport result file + ions <- paste ("M",round(metaVar$mz,3),"T",round(metaVar$rt,1),sep="") + metaVar <- data.frame(ions,metaVar) + + ###### Result data.frame from ProbMetab result list + an_ini <- ansConn$classTable + + ## Suppression of rows without mz and rt or unknown and columns of intensities + ## COLUMNS SUBSCRIPTS HAVE TO BE CHECKED WITh DIFFERENT RESULTS FILES + an <- an_ini[(an_ini[,2]!="unknown"),c(1,2,3,7)] + ## initialisation of vectors receiving the result of the parse of the column annotation (subscrip iannot) + mz <- rep(0,dim(an)[1]) + rt <- rep(0,dim(an)[1]) + propmz <- rep(0,dim(an)[1]) + ioni <- rep("u",dim(an)[1]) + + ## parse the column annotation and define ionisation mode + for (i in 1:dim(an)[1]) { + if (an[i,1] != "") { + info_mzrt <- unlist(strsplit(an[i,iannot],"#")) + propmz[i] <- as.numeric(an[i,1]) + mz[i] <- as.numeric(info_mzrt[1]) + rt[i] <- as.numeric(info_mzrt[2]) + ioni[i] <- deter_ioni(info_mzrt,as.numeric(an[i,1])) + } + else { + propmz[i] <- as.numeric(propmz[i-1]) + mz[i] <- as.numeric(mz[i-1]) + rt[i] <- as.numeric(rt[i-1]) + ioni[i] <- ioni[i-1] + } + } + + ## definition of an unique identification of ions : mz with 3 decimals and rt(sec) with 1 decimal + ## The same as for the metadataVariable data.frame to match with. + ions <- paste ("M",round(mz,3),"T",round(rt,1),sep="") + an <- data.frame(ions,ioni,propmz,mz,rt,an) + + ## transposition of the different probmetab annotations which are in different rows in the initial result data.frame + ## on only 1 row separated with a ";" + li <- as.matrix(table(an$propmz)) + li <- data.frame(dimnames(li)[1],li) + dimnames(li)[[2]][1] <- "propmz" + ions <- rep("u",dim(li)[1]) + propmz <- rep(0,dim(li)[1]) + mpc <- rep("c",dim(li)[1]) + proba <- rep("p",dim(li)[1]) + c <- 0 + while (c < dim(li)[1]) { + c <- c + 1 + suban <- an[an$propmz==li[c,1],] + ions[c] <- as.character(suban[1,1]) + propmz[c] <- as.numeric(suban[1,3]) + mpc[c] <- paste(suban[,7],collapse=";") + proba[c] <- paste(as.character(suban[,8]),collapse=";") + } + + ## Creation of the data.frame with 1 row per ions + anc <- data.frame(ions,propmz,mpc,proba) + anc <- anc[order(anc[,1]),] + + metaVarFinal <- merge(metaVar, anc, by.x=1, by.y=1, all.x=T, all.y=T) + metaVarFinal <- metaVarFinal[,-1] + #write.table(metaVarFinal,file="res.txt", sep="\t", row.names=F, quote=F) + + return (metaVarFinal) +} # RETROCOMPATIBILITE avec ancienne version de annotate getVariableMetadata = function(xa) { @@ -320,83 +320,81 @@ variableMetadata=peakList[,!(colnames(peakList) %in% c(sampnames(xa@xcmsSet)))] variableMetadata$name= groupnames(xa@xcmsSet) return (variableMetadata) -} - - -# This function get the raw file path from the arguments -getRawfilePathFromArguments <- function(listArguments) { - zipfile = NULL - singlefile = NULL - if (!is.null(listArguments[["zipfile"]])) zipfile = listArguments[["zipfile"]] - if (!is.null(listArguments[["zipfilePositive"]])) zipfile = listArguments[["zipfilePositive"]] - if (!is.null(listArguments[["zipfileNegative"]])) zipfile = listArguments[["zipfileNegative"]] - - if (!is.null(listArguments[["singlefile_galaxyPath"]])) { - singlefile_galaxyPaths = listArguments[["singlefile_galaxyPath"]]; - singlefile_sampleNames = listArguments[["singlefile_sampleName"]] - } - if (!is.null(listArguments[["singlefile_galaxyPathPositive"]])) { - singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathPositive"]]; - singlefile_sampleNames = listArguments[["singlefile_sampleNamePositive"]] - } - if (!is.null(listArguments[["singlefile_galaxyPathNegative"]])) { - singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathNegative"]]; - singlefile_sampleNames = listArguments[["singlefile_sampleNameNegative"]] - } - if (exists("singlefile_galaxyPaths")){ - singlefile_galaxyPaths = unlist(strsplit(singlefile_galaxyPaths,",")) - singlefile_sampleNames = unlist(strsplit(singlefile_sampleNames,",")) - - singlefile=NULL - for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) { - singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i] - singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i] - singlefile[[singlefile_sampleName]] = singlefile_galaxyPath - } - } - return(list(zipfile=zipfile, singlefile=singlefile)) -} - - -# This function retrieve the raw file in the working directory -# - if zipfile: unzip the file with its directory tree -# - if singlefiles: set symlink with the good filename -retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) { - - if(!is.null(singlefile) && (length("singlefile")>0)) { - for (singlefile_sampleName in names(singlefile)) { - singlefile_galaxyPath = singlefile[[singlefile_sampleName]] - if(!file.exists(singlefile_galaxyPath)){ - error_message=paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!") - print(error_message); stop(error_message) - } - - file.symlink(singlefile_galaxyPath,singlefile_sampleName) - } - directory = "." - - } - if(!is.null(zipfile) && (zipfile!="")) { - if(!file.exists(zipfile)){ - error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") - print(error_message) - stop(error_message) - } - - #list all file in the zip file - #zip_files=unzip(zipfile,list=T)[,"Name"] - - #unzip - suppressWarnings(unzip(zipfile, unzip="unzip")) - - #get the directory name - filesInZip=unzip(zipfile, list=T); - directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); - directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] - directory = "." - if (length(directories) == 1) directory = directories - - cat("files_root_directory\t",directory,"\n") - - } -} +} + + +# This function get the raw file path from the arguments +getRawfilePathFromArguments <- function(singlefile, zipfile, listArguments) { + if (!is.null(listArguments[["zipfile"]])) zipfile = listArguments[["zipfile"]] + if (!is.null(listArguments[["zipfilePositive"]])) zipfile = listArguments[["zipfilePositive"]] + if (!is.null(listArguments[["zipfileNegative"]])) zipfile = listArguments[["zipfileNegative"]] + + if (!is.null(listArguments[["singlefile_galaxyPath"]])) { + singlefile_galaxyPaths = listArguments[["singlefile_galaxyPath"]]; + singlefile_sampleNames = listArguments[["singlefile_sampleName"]] + } + if (!is.null(listArguments[["singlefile_galaxyPathPositive"]])) { + singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathPositive"]]; + singlefile_sampleNames = listArguments[["singlefile_sampleNamePositive"]] + } + if (!is.null(listArguments[["singlefile_galaxyPathNegative"]])) { + singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathNegative"]]; + singlefile_sampleNames = listArguments[["singlefile_sampleNameNegative"]] + } + if (exists("singlefile_galaxyPaths")){ + singlefile_galaxyPaths = unlist(strsplit(singlefile_galaxyPaths,",")) + singlefile_sampleNames = unlist(strsplit(singlefile_sampleNames,",")) + + singlefile=NULL + for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) { + singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i] + singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i] + singlefile[[singlefile_sampleName]] = singlefile_galaxyPath + } + } + return(list(zipfile=zipfile, singlefile=singlefile)) +} + + +# This function retrieve the raw file in the working directory +# - if zipfile: unzip the file with its directory tree +# - if singlefiles: set symlink with the good filename +retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) { + + if(!is.null(singlefile) && (length("singlefile")>0)) { + for (singlefile_sampleName in names(singlefile)) { + singlefile_galaxyPath = singlefile[[singlefile_sampleName]] + if(!file.exists(singlefile_galaxyPath)){ + error_message=paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!") + print(error_message); stop(error_message) + } + + file.symlink(singlefile_galaxyPath,singlefile_sampleName) + } + directory = "." + + } + if(!is.null(zipfile) && (zipfile!="")) { + if(!file.exists(zipfile)){ + error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") + print(error_message) + stop(error_message) + } + + #list all file in the zip file + #zip_files=unzip(zipfile,list=T)[,"Name"] + + #unzip + suppressWarnings(unzip(zipfile, unzip="unzip")) + + #get the directory name + filesInZip=unzip(zipfile, list=T); + directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); + directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] + directory = "." + if (length(directories) == 1) directory = directories + + cat("files_root_directory\t",directory,"\n") + + } +} diff -r f24b9c360a60 -r a1b528cba999 macros.xml --- a/macros.xml Wed Feb 15 11:45:26 2017 -0500 +++ b/macros.xml Thu Apr 06 05:26:35 2017 -0400 @@ -20,8 +20,7 @@ ; return=\$?; - mv log.txt '$log'; - cat '$log'; + cat 'log.txt'; sh -c "exit \$return" diff -r f24b9c360a60 -r a1b528cba999 probmetab.r --- a/probmetab.r Wed Feb 15 11:45:26 2017 -0500 +++ b/probmetab.r Thu Apr 06 05:26:35 2017 -0400 @@ -42,7 +42,9 @@ print(xa) source_local("lib.r") - rawFilePath = getRawfilePathFromArguments(listArguments) + if (!exists("zipfile")) zipfile=NULL + if (!exists("singlefile")) singlefile=NULL + rawFilePath = getRawfilePathFromArguments(singlefile, zipfile, listArguments) zipfile = rawFilePath$zipfile singlefile = rawFilePath$singlefile retrieveRawfileInTheWorkingDirectory(singlefile, zipfile) @@ -63,7 +65,9 @@ else variableMetadataP = variableMetadata source_local("lib.r") - rawFilePath = getRawfilePathFromArguments(listArguments) + if (!exists("zipfile")) zipfile=NULL + if (!exists("singlefile")) singlefile=NULL + rawFilePath = getRawfilePathFromArguments(singlefile, zipfile, listArguments) zipfilePos = rawFilePath$zipfile singlefilePos = rawFilePath$singlefile retrieveRawfileInTheWorkingDirectory(singlefilePos, zipfilePos) @@ -80,7 +84,9 @@ else variableMetadataN = variableMetadata source_local("lib.r") - rawFilePath = getRawfilePathFromArguments(listArguments) + if (!exists("zipfile")) zipfile=NULL + if (!exists("singlefile")) singlefile=NULL + rawFilePath = getRawfilePathFromArguments(singlefile, zipfile, listArguments) zipfileNeg = rawFilePath$zipfile singlefileNeg = rawFilePath$singlefile retrieveRawfileInTheWorkingDirectory(singlefileNeg, zipfileNeg)