diff --git a/R/leMsMs.r b/R/leMsMs.r index 41a3c0d1089571b251455e3ae7f069cb5747ce7e..cc9f1ba17da29fdfe733b94b4e92ed7ec4d1f34e 100755 --- a/R/leMsMs.r +++ b/R/leMsMs.r @@ -754,29 +754,11 @@ analyzeMsMs.formula <- function(msmsPeaks, mode="pH", detail=FALSE, run="prelimi return(child) } - msmsPeaks@children <- lapply(msmsPeaks@children, analyzeTandemShot) - #browser() - shots <- mapply(function(shot, scan, info) - { - shot$scan <- scan - shot$info <- info - shot$header <- msmsPeaks$childHeaders[as.character(scan),] - return(shot) - }, shots, msmsPeaks$childScans, spectraList, SIMPLIFY=FALSE) + children <- lapply(msmsPeaks@children, analyzeTandemShot) + msmsPeaks@children <- as(children, "SimpleList") - mzranges <- t(sapply(shots, function(p) {return(range(p$childRaw[,mzColname]))})) - mzmin <- min(mzranges[,1], na.rm=TRUE) - mzmax <- max(mzranges[,2], na.rm=TRUE) - return(list( - msmsdata=shots, - mzrange=c(mzmin, mzmax), - id=msmsPeaks$id, - mode=mode, - parentHeader = msmsPeaks$parentHeader, - parentMs = msmsPeaks$parentPeak, - formula = msmsPeaks$formula, - foundOK = TRUE)) + return(msmsPeaks) } @@ -790,7 +772,6 @@ analyzeMsMs.intensity <- function(msmsPeaks, mode="pH", detail=FALSE, run="preli cut_ratio <- 0 if(run=="preliminary") { - mzColname <- "mz" filterMode <- "coarse" cut <- filterSettings$prelimCut if(is.na(cut)) @@ -805,7 +786,6 @@ analyzeMsMs.intensity <- function(msmsPeaks, mode="pH", detail=FALSE, run="preli } else { - mzColname <- "mzRecal" filterMode <- "fine" cut <- filterSettings$fineCut cut_ratio <- filterSettings$fineCutRatio @@ -813,9 +793,6 @@ analyzeMsMs.intensity <- function(msmsPeaks, mode="pH", detail=FALSE, run="preli } # find whole spectrum of parent peak, so we have reasonable data to feed into - # MolgenMsMs - parentSpectrum <- msmsPeaks$parentPeak - # On each spectrum the following function analyzeTandemShot will be applied. @@ -924,29 +901,34 @@ analyzeMsMs.intensity <- function(msmsPeaks, mode="pH", detail=FALSE, run="preli } return(rl) } - shots <- lapply(msmsPeaks$peaks, analyzeTandemShot) + children <- lapply(msmsPeaks@children, analyzeTandemShot) + msmsPeaks@children <- as(children, "SimpleList") #browser() - shots <- mapply(function(shot, scan, info) - { - shot$scan <- scan - shot$info <- info - shot$header <- msmsPeaks$childHeaders[as.character(scan),] - return(shot) - }, shots, msmsPeaks$childScans, spectraList, SIMPLIFY=FALSE) - - mzranges <- t(sapply(shots, function(p) {return(range(p$childRaw[,mzColname]))})) - mzmin <- min(mzranges[,1], na.rm=TRUE) - mzmax <- max(mzranges[,2], na.rm=TRUE) - - return(list( - msmsdata=shots, - mzrange=c(mzmin, mzmax), - id=msmsPeaks$id, - mode=mode, - parentHeader = msmsPeaks$parentHeader, - parentMs = msmsPeaks$parentPeak, - formula = msmsPeaks$formula, - foundOK = TRUE)) + + return(msmsPeaks) + + # Omit all the stuff below for now, I don't believe it is needed. One thing is that spectraList info will have to be added somewhere else. + ## shots <- mapply(function(shot, scan, info) + ## { + ## shot$scan <- scan + ## shot$info <- info + ## shot$header <- msmsPeaks$childHeaders[as.character(scan),] + ## return(shot) + ## }, shots, msmsPeaks$childScans, spectraList, SIMPLIFY=FALSE) + ## + ## mzranges <- t(sapply(shots, function(p) {return(range(p$childRaw[,mzColname]))})) + ## mzmin <- min(mzranges[,1], na.rm=TRUE) + ## mzmax <- max(mzranges[,2], na.rm=TRUE) + ## + ## return(list( + ## msmsdata=shots, + ## mzrange=c(mzmin, mzmax), + ## id=msmsPeaks$id, + ## mode=mode, + ## parentHeader = msmsPeaks$parentHeader, + ## parentMs = msmsPeaks$parentPeak, + ## formula = msmsPeaks$formula, + ## foundOK = TRUE)) }