From b687e77eb55aebf6c9403b80f0aa9b8ec72e3543 Mon Sep 17 00:00:00 2001 From: Taha Ahmed Date: Wed, 27 Apr 2011 13:53:25 +0200 Subject: [PATCH] ConvertRefPot() now handles AVS scale too. --- CHI.R | 5 +- common.R | 223 ++++++++++++++++++++++++++++++++++++++++--------------- xrdtf.R | 4 +- 3 files changed, 167 insertions(+), 65 deletions(-) diff --git a/CHI.R b/CHI.R index 8d7920f..f969a24 100644 --- a/CHI.R +++ b/CHI.R @@ -82,8 +82,9 @@ ocp2df <- function(datafilename) { for (s in 1:length(starts)) { zz <- textConnection(chifile[starts[s]:ends[s]], "r") ff <- rbind(ff, - data.frame(sampleid, matrix(scan(zz, what = numeric(), sep = ","), - ncol = 2, byrow = T))) + data.frame(stringsAsFactors = FALSE, + sampleid, matrix(scan(zz, what = numeric(), sep = ","), + ncol = 2, byrow = T))) close(zz) } names(ff) <- c("sampleid", "time", "potential") diff --git a/common.R b/common.R index 7bf220f..7a94146 100644 --- a/common.R +++ b/common.R @@ -2,17 +2,21 @@ # General-purpose functions # Taha Ahmed, Jan 2011 -# CONTENTS -# >>>> LinearBaseline (deprecated) -# >>>> int2padstr -# >>>> It2charge **** STOP USING THIS FUNCTION *** -# >>>> ProvideSampleId -# >>>> ConvertRefPot -# >>>> Celsius2Kelvin -# >>>> Kelvin2Celsius -# >>>> as.radians -# >>>> as.degrees -# >>>> molarity2mass +# CONTENTS Status Depends on +# -------- ------ ---------- +# >>>> LinearBaseline deprecated ? +# >>>> int2padstr ? +# >>>> It2charge deprecated ? +# >>>> ProvideSampleId ? +# >>>> Celsius2Kelvin ? +# >>>> Kelvin2Celsius ? +# >>>> as.radians ? +# >>>> as.degrees ? +# >>>> molarity2mass ? +# >>>> AVS2SHE - +# >>>> SHE2AVS - +# >>>> ConvertRefPotEC - +# >>>> ConvertRefPot ConvertRefPotEC, SHE2AVS, AVS2SHE @@ -132,56 +136,6 @@ ProvideSampleId <- function (fullpathwithfilename) { -################################################## -################# ConvertRefPot ################## -################################################## -ConvertRefPot <- function(argpotential, argrefscale, valuerefscale) { - # Converts from some reference potential scale into another - # SHE: standard hydrogen electrode scale - # Ag/AgCl: silver silver-chloride electrode scale - # SCE: standard calomel scale - # - ##### Add more reference electrodes here >> - refpotatSHEzero <- c( 0, -0.21, -0.24, 3) - refrownames <- c( "SHE", "Ag/AgCl", "SCE", "Li/Li+") - refcolnames <- c("SHE0", "AgCl0", "SCE0", "Li0") - ##### Add more reference electrodes here << - # - SHE0 <- data.frame(matrix(refpotatSHEzero, ncol=length(refpotatSHEzero), byrow=T)) - refpotmtx <- matrix(NA, length(SHE0), length(SHE0)) - refpotmtx[,1] <- matrix(as.matrix(SHE0), ncol=1, byrow=T) - for (c in 2:length(SHE0)) { - # loop over columns (except the first) - for (r in 1:length(SHE0)) { - # loop over rows - refpotmtx[r, c] <- refpotmtx[r, 1] - refpotmtx[c, 1] - } - } - refpotdf <- as.data.frame(refpotmtx) - names(refpotdf) <- refcolnames - row.names(refpotdf) <- refrownames - ## So far we have made a matrix of all the possible combinations, - ## given the vector refpotatSHEzero. The matrix is not strictly necessary, - ## but it may prove useful later. It does. - # - # Match argrefscale to the refrownames - argmatch <- match(argrefscale, refrownames, nomatch = 0) - # Match valuerefscale to the refrownames - valuematch <- match(valuerefscale, refrownames, nomatch = 0) - # We simply assume that the match was well-behaved - valuepotential <- argpotential + refpotdf[valuematch, argmatch] - # Check that arg and value electrodes are within bounds for a match - if (argmatch == 0 || valuematch == 0) { - # No match - # Perform suitable action - message("Arg out of bounds in call to ConvertRefPot") - valuepotential <- NA - } - return(valuepotential) -} - - - ################################################## ############### Celsius2Kelvin ################### ################################################## @@ -224,6 +178,7 @@ as.radians <- function(degrees) { } + ################################################## ################# as.degrees ##################### ################################################## @@ -234,6 +189,7 @@ as.degrees <- function(radians) { } + ################################################## ############### molarity2mass #################### ################################################## @@ -250,3 +206,148 @@ molarity2mass <- function(formulamass, volume, molarity) { # [g * mol-1] * [liter] * [mole * liter-1] = [g] return(mass) } + + + +################################################## +#################### AVS2SHE ##################### +################################################## +AVS2SHE <- function(avs) { + # Converts from absolute vacuum scale (AVS) to SHE scale + she <- -(4.5 + avs) + return(she) +} + + + +################################################## +#################### SHE2AVS ##################### +################################################## +SHE2AVS <- function(she) { + # Converts from SHE scale to absolute vacuum (AVS) scale + avs <- -(4.5 + she) + return(avs) +} + + + +################################################## +############### ConvertRefPotEC ################## +################################################## +ConvertRefPotEC <- function(argpotential, argrefscale, valuerefscale) { + # Converts from an electrochemical reference potential scale into another + # SHE: standard hydrogen electrode scale + # Ag/AgCl: silver silver-chloride electrode scale + # SCE: standard calomel scale + # + + ##### Add more reference electrodes here >> + refpotatSHEzero <- c( 0, -0.21, -0.24, 3) + refrownames <- c( "SHE", "Ag/AgCl", "SCE", "Li/Li+") + refcolnames <- c("SHE0", "AgCl0", "SCE0", "Li0") + ##### Add more reference electrodes here << + # + SHE0 <- data.frame(matrix(refpotatSHEzero, ncol=length(refpotatSHEzero), byrow=T)) + refpotmtx <- matrix(NA, length(SHE0), length(SHE0)) + refpotmtx[,1] <- matrix(as.matrix(SHE0), ncol=1, byrow=T) + for (c in 2:length(SHE0)) { + # loop over columns (except the first) + for (r in 1:length(SHE0)) { + # loop over rows + refpotmtx[r, c] <- refpotmtx[r, 1] - refpotmtx[c, 1] + } + } + refpotdf <- as.data.frame(refpotmtx) + names(refpotdf) <- refcolnames + row.names(refpotdf) <- refrownames + ## So far we have made a matrix of all the possible combinations, + ## given the vector refpotatSHEzero. The matrix is not strictly necessary, + ## but it may prove useful later. It does. + # + # Match argrefscale to the refrownames + argmatch <- match(argrefscale, refrownames, nomatch = 0) + # Match valuerefscale to the refrownames + valuematch <- match(valuerefscale, refrownames, nomatch = 0) + # We simply assume that the match was well-behaved + valuepotential <- argpotential + refpotdf[valuematch, argmatch] + # Check that arg and value electrodes are within bounds for a match + if (argmatch == 0 || valuematch == 0) { + # No match + # Perform suitable action + message("Arg out of bounds in call to ConvertRefPot") + valuepotential <- NA + } + return(valuepotential) +} + + +################################################## +################# ConvertRefPot ################## +################################################## +ConvertRefPot <- function(argpotential, argrefscale, valuerefscale) { + # Check that argpotential is valid numeric + + # IDEA: make a matrix out of these (scale names and flags) + + # Valid scales + scale.names <- list() + scale.names[["SHE"]] <- c("SHE", "NHE", "she", "nhe") + scale.names[["AgCl"]] <- c("Ag/AgCl", "AgCl", "ag/agcl", "agcl") + scale.names[["SCE"]] <- c("SCE", "sce") + scale.names[["Li"]] <- c("Li/Li+", "Li", "Li+", "li", "li+", "li/li+") + scale.names[["AVS"]] <- c("AVS", "avs") + + # Set flags + bool.flags <- as.data.frame(matrix(0, nrow = length(scale.names), ncol = 2)) + names(bool.flags) <- c("argref", "valueref") + row.names(bool.flags) <- names(scale.names) + + # argrefscale + # Check that argrefscale is valid character mode + # ... + + for (j in 1:length(row.names(bool.flags))) { + if (any(scale.names[[row.names(bool.flags)[j]]] == argrefscale)) { + bool.flags[row.names(bool.flags)[j], "argref"] <- j + } + } + + + # valuerefscale + # Check that valuerefscale is valid character mode + # ... + + for (k in 1:length(row.names(bool.flags))) { + if (any(scale.names[[row.names(bool.flags)[k]]] == valuerefscale)) { + bool.flags[row.names(bool.flags)[k], "valueref"] <- k + } + } + + # Depending on which flags are set, call the corresponding function + + decision.vector <- colSums(bool.flags) + + # Check if both scales are the same (no conversion needed). If so, abort gracefully. + # ... + + if (decision.vector["argref"] == 5 || decision.vector["valueref"] == 5) { + # AVS is requested, deal with it it + if (decision.vector["argref"] == 5) { + # Conversion _from_ AVS + rnpotential <- ConvertRefPotEC(AVS2SHE(argpotential), + "SHE", + scale.names[[decision.vector["valueref"]]][1]) + } + if (decision.vector["valueref"] == 5) { + # Conversion _to_ AVS + rnpotential <- SHE2AVS(ConvertRefPotEC(argpotential, + scale.names[[decision.vector["argref"]]][1], + "SHE")) + } + } else { + rnpotential <- ConvertRefPotEC(argpotential, + scale.names[[decision.vector["argref"]]][1], + scale.names[[decision.vector["valueref"]]][1]) + } + return(rnpotential) +} \ No newline at end of file diff --git a/xrdtf.R b/xrdtf.R index 6aced3c..955733f 100644 --- a/xrdtf.R +++ b/xrdtf.R @@ -110,7 +110,7 @@ scherrer <- function(integralbreadth, thth, wavelength = 1.54056, shapeconstant # Function for calculating crystallite grain size from reflection data # ARGS: integralbreadth - vector with integral breadth of reflections (in degrees) # thth - vector with 2theta values of reflections (in degrees) - # wavelength - X-ray wavelength used (default 1.54056 Å, Cu Ka) + # wavelength - X-ray wavelength used (default 1.54056 A, Cu Ka) # shapeconstant - Scherrer constant (default spherical, ~0.9) # VALUE: vector with size parameters ## REQUIRES: as.radians(), source("/home/taha/chepec/chetex/common/R/common.R") @@ -127,7 +127,7 @@ scherrer <- function(integralbreadth, thth, wavelength = 1.54056, shapeconstant ################################################## pdf2df <- function(pdffile) { # Function for extracting information from ICDD PDF XML-files - # For example the PDF files produced by the PDF database at Ångström's X-ray lab + # For example the PDF files produced by the PDF database at Angstrom's X-ray lab # NOTE: sometimes intensity values are specified as less than some value. # In those cases, this function simply strips the less-than character. # ARGS: pdffile (complete path and filename to PDF file)