Mercurial > repos > pieterlukasse > prims_metabolomics2

diff metaMS_cmd_pick_and_group.r @ 0:dffc38727496

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initial commit
author pieter.lukasse@wur.nl
date Sat, 07 Feb 2015 22:02:00 +0100
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/metaMS_cmd_pick_and_group.r	Sat Feb 07 22:02:00 2015 +0100
@@ -0,0 +1,92 @@
+## read args:
+args <- commandArgs(TRUE)
+## data files, e.g. "E:/Rworkspace/metaMS/data/data.zip" (with e.g. .CDF files) and unzip output dir, e.g. "E:/"
+args.dataZip <- args[1]
+args.zipExtrDir <- sub("\\.","_",paste(args[1],"dir", sep=""))
+dir.create(file.path(args.zipExtrDir), showWarnings = FALSE, recursive = TRUE)
+## settings file, e.g. "E:/Rworkspace/metaMS/data/settings.r", should contain assignment to an object named "customMetaMSsettings" 
+args.settings <- args[2]
+
+## output file names, e.g. "E:/Rworkspace/metaMS/data/out.txt"
+args.outPeakTable <- args[3]
+args.xsetOut <- args[4]
+
+# polarity as explicit parameter: 
+args.runLC_polarity <- args[5]
+
+## report files
+args.htmlReportFile <- args[6]
+args.htmlReportFile.files_path <- args[7]
+
+
+if (length(args) == 8)
+{
+	args.outLogFile <- args[8]
+	# suppress messages:
+	# Send all STDERR to STDOUT using sink() see http://mazamascience.com/WorkingWithData/?p=888
+	msg <- file(args.outLogFile, open="wt")
+	sink(msg, type="message") 
+	sink(msg, type="output")
+}
+
+cat("\nSettings used===============:\n")
+cat(readChar(args.settings, 1e5))
+
+
+tryCatch(
+        {
+	        library(metaMS)
+	
+			## load the data files from a zip file
+			files <- unzip(args.dataZip, exdir=args.zipExtrDir)
+			
+			## load settings "script" into "customMetaMSsettings"
+			tempEnv <- new.env() 
+			source(args.settings, local=tempEnv)
+			message(paste(" loaded : ", args.settings))
+			allSettings <- tempEnv[["customMetaMSsettings"]] 
+			
+			# trigger runLC: 
+			LC <- runLC(files, settings = allSettings, polarity=args.runLC_polarity, nSlaves=20, returnXset = TRUE)
+			
+			# write out runLC annotation results:
+			write.table(LC$PeakTable, args.outPeakTable, sep="\t", row.names=FALSE)
+			
+			# save xset as rdata:
+			xsAnnotatePreparedData <- LC$xset
+			saveRDS(xsAnnotatePreparedData, file=args.xsetOut)
+			
+			message("\nGenerating report.........")
+			# report
+			dir.create(file.path(args.htmlReportFile.files_path), showWarnings = FALSE, recursive = TRUE)
+			html <- "<html><body><h1>Info on alignment quality </h1>" 
+			# TODO add (nr and mass error) and group size
+			
+			message("\nPlotting figures... ")
+			figureName <- paste(args.htmlReportFile.files_path, "/figure_retcor.png", sep="")
+			html <- paste(html,"<img src='figure_retcor.png' /><br/>", sep="") 
+			png( figureName, type="cairo", width=1100,height=600 ) 
+			retcor(LC$xset@xcmsSet, method="peakgroups", plottype = "mdevden")
+			html <- paste(html,"<a>*NB: retention time correction plot based on 'peakgroups' option with default settings. This is not the plot matching the exact settings used in the run, 
+									but just intended to give a rough estimate of the retention time shifts present in the data. A more accurate plot will be available once
+                                    this option is added in metaMS API. </a><br/>", sep="")
+			devname = dev.off()
+			
+			
+			gt <- groups(LC$xset@xcmsSet)
+			groupidx1 <- which(gt[,"rtmed"] > 0 & gt[,"rtmed"] < 3000 & gt[,"npeaks"] > 3)
+			
+			html <- paste(html,"</body><html>")
+			message("finished generating report")
+			write(html,file=args.htmlReportFile)
+			# unlink(args.htmlReportFile)
+			cat("\nWarnings================:\n")
+			str( warnings() ) 
+		},
+        error=function(cond) {
+            sink(NULL, type="message") # default setting
+			sink(stderr(), type="output")
+            message("\nERROR: ===========\n")
+            print(cond)
+        }
+    )