Mercurial > repos > marie-tremblay-metatoul > nmr_alignment
view nmr_alignement/NmrAlignment_wrapper.R @ 3:f3ec6799c435 draft
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author | marie-tremblay-metatoul |
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date | Wed, 12 Apr 2017 04:32:23 -0400 |
parents | 908e1345d7ca |
children | 265ee538e120 |
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#!/usr/local/public/bin/Rscript --vanilla --slave --no-site-file ## 06102016_NmrAlignment_wrapper.R ## Marie Tremblay-Franco ## marie.tremblay-franco@toulouse.inra.fr runExampleL <- FALSE ##------------------------------ ## Options ##------------------------------ strAsFacL <- options()$stringsAsFactors options(stringsAsFactors = FALSE) ##------------------------------ ## Libraries loading ##------------------------------ # ParseCommandArgs function library(batch) # Alignment library(speaq) # R script call source_local <- function(fname) { argv <- commandArgs(trailingOnly = FALSE) base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)) source(paste(base_dir, fname, sep="/")) } # Function import source_local("NmrAlignment_script.R") ##------------------------------ ## Errors ????????????????????? ##------------------------------ ##------------------------------ ## Constants ##------------------------------ topEnvC <- environment() flagC <- "\n" ##------------------------------ ## Script ##------------------------------ if(!runExampleL) argLs <- parseCommandArgs(evaluate=FALSE) ## Parameters Loading ##------------------- # Inputs ## Library of spectra to align if (!is.null(argLs[["zipfile"]])){ fileType="zip" zipfile= argLs[["zipfile"]] directory=unzip(zipfile, list=F) directory=paste(getwd(),strsplit(directory[1],"/")[[1]][2],sep="/") } else if (!is.null(argLs[["tsvfile"]])){ fileType="tsv" directory <- read.table(argLs[["tsvfile"]],check.names=FALSE,header=TRUE,sep="\t") } ## Spectral width leftBorder <- argLs[["left_border"]] rightBorder <- argLs[["right_border"]] ##Exclusion zone(s) exclusionZones <- argLs[["zone_exclusion_choices.choice"]] exclusionZonesBorders <- NULL if (!is.null(argLs$zone_exclusion_left)) { for(i in which(names(argLs)=="zone_exclusion_left")) { exclusionZonesBorders <- c(exclusionZonesBorders,list(c(argLs[[i]],argLs[[i+1]]))) } } ## Reference spectrum reference <- argLs[["reference"]] ## Size of a small nDivRange nDivRange <- argLs[["nDivRange"]] ## Intensity threshold for peak removal baselineThresh <- argLs[["baselineThresh"]] # Outputs logOut <- argLs[["logOut"]] alignedSpectra <- argLs[["alignedSpectra"]] graphOut <- argLs[["graphOut"]] ## Checking arguments ##------------------- error.stock <- "\n" if(length(error.stock) > 1) stop(error.stock) ## Computation ##------------ directory.alignement <- nmr.alignment(fileType=fileType,directory=directory,leftBorder=leftBorder,rightBorder=rightBorder,exclusionZones=exclusionZones, exclusionZonesBorders=exclusionZonesBorders, reference=reference, nDivRange=nDivRange, baselineThresh=baselineThresh, maxshift=50, verbose=FALSE) directory.raw <- directory.alignement[[1]] directory.aligned <- directory.alignement[[2]] ## Saving ##------- # Aligned spectra t.directory.aligned <- t(directory.aligned) rownames(t.directory.aligned) <- colnames(directory.aligned) # colnames(t.directory.aligned) <- c("Bucket",colnames(t.directory.aligned)) write.table(t.directory.aligned,file=alignedSpectra,row.names=TRUE,quote=FALSE,sep="\t") excludedZone <- NULL for (c in 1:length(exclusionZonesBorders)) { excludedZone <- c(excludedZone,exclusionZonesBorders[[c]]) excludedZone <- sort(excludedZone) } ## Graphical output: overlay of raw and estimated spectra pdf(graphOut,onefile=TRUE) par(mfrow=c(2,1)) raw.spectra <- data.frame(directory.raw) colnames(raw.spectra) <- substr(colnames(raw.spectra),2,7) aligned.spectra <- data.frame(directory.aligned) colnames(aligned.spectra) <- substr(colnames(aligned.spectra),2,7) drawSpec(raw.spectra,xlab="", ylab="Raw spectra", main="") drawSpec(aligned.spectra,xlab="", ylab="Aligned spectra", main="") nbZones <- length(excludedZone)/2 if (nbZones != 0) { n <- length(excludedZone) drawSpec(raw.spectra[,1:which(round(as.numeric(colnames(raw.spectra)),2) == excludedZone[n])[1]],xlab="", ylab="Raw spectra", main="") drawSpec(aligned.spectra[,1:which(round(as.numeric(colnames(aligned.spectra)),2) == excludedZone[n])[1]],xlab="", ylab="Aligned spectra", main="") n <- n - 1 while (n >= nbZones & nbZones > 1) { drawSpec(raw.spectra[,(which(round(as.numeric(colnames(raw.spectra)),2) == excludedZone[n])[1]):(which(round(as.numeric(colnames(raw.spectra)),2) == excludedZone[n-1])[1])],xlab="", ylab="Raw spectra", main="") drawSpec(aligned.spectra[,(which(round(as.numeric(colnames(aligned.spectra)),2) == excludedZone[n])[1]):(which(round(as.numeric(colnames(aligned.spectra)),2) == excludedZone[n-1])[1])],xlab="", ylab="Aligned spectra", main="") n <- n - 2 } drawSpec(raw.spectra[,(which(round(as.numeric(colnames(raw.spectra)),2) == excludedZone[1])[1]):ncol(raw.spectra)],xlab="", ylab="Raw spectra", main="") drawSpec(aligned.spectra[,(which(round(as.numeric(colnames(aligned.spectra)),2) == excludedZone[1])[1]):ncol(aligned.spectra)],xlab="", ylab="Aligned spectra", main="") } drawSpec(raw.spectra[,(which(round(as.numeric(colnames(raw.spectra)),2) == 2.4)[1]):(which(round(as.numeric(colnames(raw.spectra)),2) == 2.8)[1])],xlab="", ylab="Raw spectra", main="") drawSpec(aligned.spectra[,(which(round(as.numeric(colnames(aligned.spectra)),2) == 2.4)[1]):(which(round(as.numeric(colnames(aligned.spectra)),2) == 2.8)[1])],xlab="", ylab="Aligned spectra", main="") dev.off() ## Ending ##--------------------- cat("\nEnd of 'NMR alignment' Galaxy module call: ", as.character(Sys.time()), sep = "") options(stringsAsFactors = strAsFacL) rm(list = ls())