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81 lines
3.5 KiB
R
81 lines
3.5 KiB
R
##################################################
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################## matchpdf ######################
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##################################################
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matchpdf <- function(expcol, pdfrow) {
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# Function for matching each element of two numeric vectors
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# to the closest-lying element (numerically) in the other
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# vector. For example for matching 2th values of PDF to
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# 2th values of recorded diffractogram.
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## Args: two vectors to be matched (any special considerations on vector lengths?)
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## Values: A list of 5 numeric vectors. See description inside function.
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# A word of caution. This function creates a matrix with dimensions pdfrow * expcol.
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# Usually both of these vectors are rather short. But watch out if large vectors
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# are submitted --- the looping below could make this function very slow.
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#
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diff.thth <- matrix(NA, length(pdfrow), length(expcol))
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diff.indx <- matrix(NA, length(pdfrow), length(expcol))
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for (pdf.row in 1:length(pdfrow)) {
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# For every row, calculate differences between that pdf value and all exp values
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diff.thth[pdf.row, ] <- expcol - pdfrow[pdf.row]
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}
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#
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# Now we go on to find the minimum along each row of diff.thth
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# and set all other values to some arbitrary value
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diff.rmin <- diff.thth
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for (pdf.row in 1:dim(diff.thth)[1]) {
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for (exp.col in 1:dim(diff.thth)[2]) {
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if (abs(diff.thth[pdf.row, exp.col]) != min(abs(diff.thth[pdf.row, ]))) {
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diff.rmin[pdf.row, exp.col] <- Inf
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}
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}
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}
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#
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# We likewise find the minimum along each column and set any other,
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# non-Inf values to Inf
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diff.cmin <- diff.rmin
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for (exp.col in 1:dim(diff.rmin)[2]) {
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for (pdf.row in 1:dim(diff.rmin)[1]) {
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if (abs(diff.rmin[pdf.row, exp.col]) != min(abs(diff.rmin[, exp.col]))) {
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diff.cmin[pdf.row, exp.col] <- Inf
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}
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}
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}
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#
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# The matrix now contains at most one non-Inf value per row and column.
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# To make the use of colSums and rowSums possible (next step) all Inf are set zero,
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# and all matches are set to 1.
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for (pdf.row in 1:dim(diff.cmin)[1]) {
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for (exp.col in 1:dim(diff.cmin)[2]) {
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if ((diff.cmin[pdf.row, exp.col]) != Inf) {
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diff.indx[pdf.row, exp.col] <- 1
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} else {
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diff.indx[pdf.row, exp.col] <- 0
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}
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}
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}
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#
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# Attach error message to return list if sum(rowSums(diff.indx)) == sum(colSums(diff.indx))
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matchpdf.err.msg <-"matchpdf() failed to complete. It seems rowSums != colSums."
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mtch <- matchpdf.err.msg
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#
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# Check that sum(rowSums(diff.indx)) == sum(colSums(diff.indx))
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if (sum(rowSums(diff.indx)) == sum(colSums(diff.indx))) {
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# Reset mtch
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mtch <- list()
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mtch <- list(csums = colSums(diff.indx),
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rsums = rowSums(diff.indx),
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expthth = expcol[colSums(diff.indx) != 0],
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pdfthth = pdfrow[rowSums(diff.indx) != 0],
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deltathth = expcol[colSums(diff.indx) != 0] - pdfrow[rowSums(diff.indx) != 0])
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# List of 5
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# $ csums : num - consisting of ones and zeroes. Shows you which positions of expcol matched.
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# $ rsums : num - consisting of ones and zeroes. Shows you which positions of pdfrow matched.
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# $ expthth : num - consisting of the matching elements of expcol.
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# $ pdfthth : num - consisting of the matching elements of pdfrow.
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# $ deltathth : num - element-wise difference of expcol and pdfrow.
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}
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#
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return(mtch)
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}
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