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49 lines
2.0 KiB
R
49 lines
2.0 KiB
R
##################################################
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############### ConvertRefPotEC ##################
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##################################################
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ConvertRefPotEC <- function(argpotential, argrefscale, valuerefscale) {
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# Converts from an electrochemical reference potential scale into another
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# SHE: standard hydrogen electrode scale
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# Ag/AgCl: silver silver-chloride electrode scale
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# SCE: standard calomel scale
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#
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##### Add more reference electrodes here >>
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refpotatSHEzero <- c( 0, -0.21, -0.24, 3)
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refrownames <- c( "SHE", "Ag/AgCl", "SCE", "Li/Li+")
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refcolnames <- c("SHE0", "AgCl0", "SCE0", "Li0")
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##### Add more reference electrodes here <<
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#
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SHE0 <- data.frame(matrix(refpotatSHEzero, ncol=length(refpotatSHEzero), byrow=T))
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refpotmtx <- matrix(NA, length(SHE0), length(SHE0))
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refpotmtx[,1] <- matrix(as.matrix(SHE0), ncol=1, byrow=T)
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for (c in 2:length(SHE0)) {
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# loop over columns (except the first)
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for (r in 1:length(SHE0)) {
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# loop over rows
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refpotmtx[r, c] <- refpotmtx[r, 1] - refpotmtx[c, 1]
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}
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}
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refpotdf <- as.data.frame(refpotmtx)
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names(refpotdf) <- refcolnames
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row.names(refpotdf) <- refrownames
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## So far we have made a matrix of all the possible combinations,
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## given the vector refpotatSHEzero. The matrix is not strictly necessary,
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## but it may prove useful later. It does.
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#
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# Match argrefscale to the refrownames
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argmatch <- match(argrefscale, refrownames, nomatch = 0)
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# Match valuerefscale to the refrownames
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valuematch <- match(valuerefscale, refrownames, nomatch = 0)
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# We simply assume that the match was well-behaved
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valuepotential <- argpotential + refpotdf[valuematch, argmatch]
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# Check that arg and value electrodes are within bounds for a match
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if (argmatch == 0 || valuematch == 0) {
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# No match
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# Perform suitable action
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message("Arg out of bounds in call to ConvertRefPot")
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valuepotential <- NA
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}
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return(valuepotential)
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}
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