Lots of changes, apparently ... Note previous commit missed files.

Latest change: addition of generic Xtable handler functions
    (GenericXtableSetAttributes(), TabularXtableHeader(), and the longtable
    version of that one, which is LongtableXtableHeader()).

ConvertRefPot.tex

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+Both \Rfun{ConvertRefPotEC()} and \Rfun{ConvertRefPot()} \emph{need} to be rewritten to allow for different concentrations of each reference electrode!

ConvertRefPotEC.tex

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+Both \Rfun{ConvertRefPotEC()} and \Rfun{ConvertRefPot()} \emph{need} to be rewritten to allow for different concentrations of each reference electrode!

GenericXtableSetAttributes.R

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+GenericXtableSetAttributes <- function(xtobject, 
+                                       nxtnames = NULL, 
+                                       nxtdigits = NULL, 
+                                       nxtdisplay = NULL, 
+                                       nxtalign = NULL,
+                                       caption = "nxtcaption",
+                                       label = "tab:nxtlabel") {
+   #' @title Set the attributes for a generic xtable
+   #'
+   #' @description
+   #' Sets attributes for the passed xtable object
+   #'
+   #' @details
+   #' Sets names, digits, display, and align for the passed xtable object
+   #'
+   #' @param xtobject the xtable(table)
+   #' @param nxtnames vector of names (column names)
+   #' @param nxtdigits vector of digits (0 if column is non-numeric, numeric of desired number of digits otherwise)
+   #' @param nxtdisplay vector of display format [see formatC(format=...)]
+   #' @param nxtalign vector of LaTeX align (e.g., "l", "c", "r", "S[table-format=1.1]", ...)
+   #' @examples
+   #' GenericXtableSetAttributes(xtable(yourtable), nxtdigits = c(0, 2, 2, 4))
+   #' @author Taha Ahmed <taha@@chepec.se>
+   #' @return xtable
+
+   # remember to put all names inside "{}" if you use siunitx
+   if (!is.null(nxtnames))   {names(xtobject)   <- nxtnames}
+   # the prepended column due to "row.names"
+   if (!is.null(nxtdigits))  {digits(xtobject)  <- c(0, nxtdigits)}
+   if (!is.null(nxtdisplay)) {display(xtobject) <- c("s", nxtdisplay)}
+   if (!is.null(nxtalign))   {align(xtobject)   <- c("l", nxtalign)}
+   caption(xtobject) <- caption
+   label(xtobject) <- label
+   #
+   return (xtobject)
+}

LongtableXtableHeader.R

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+LongtableXtableHeader <- function(xtobject, caption.text, caption.label) {
+   # this function uses the \booktabs package
+   # should NOT be used together with booktabs = TRUE
+   ltxt.header <- 
+      paste(paste("\\caption{", caption.text, "}", sep = "", collapse = ""),
+            paste("\\label{", caption.label, "}\\\\ ", sep = "", collapse = ""),
+            "\\toprule ",
+            attr(xtobject, "names")[1],
+            paste(" &", attr(xtobject, "names")[2:length(attr(xtobject, "names"))], collapse = ""),
+            "\\\\\\midrule ",
+            "\\endfirsthead ",
+            paste("\\multicolumn{",
+                  ncol(xtobject),
+                  "}{c}{{\\tablename\\ \\thetable{} -- continued from previous page}}\\\\ ",
+                  sep = ""),
+            "\\toprule ",
+            attr(xtobject, "names")[1],
+            paste("&", attr(xtobject, "names")[2:length(attr(xtobject, "names"))], collapse = ""),
+            "\\\\\\midrule ",
+            "\\endhead ",
+            "\\midrule ",
+            paste("\\multicolumn{", 
+                  as.character(ncol(xtobject)),
+                  "}{r}{{Continued on next page}}\\\\ ",
+                  sep = "", collapse = ""),
+            "\\bottomrule \\endfoot ",
+            "\\bottomrule \\endlastfoot ",
+            collapse = "")
+   return(ltxt.header)
+}

TabularXtableHeader.R

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+TabularXtableHeader <- function(xtobject, names.custom = NULL) {
+   # use names.custom to make more complicated headers, e.g. multiple-row
+   # should be used together with booktabs = TRUE
+   if (is.null(names.custom)) {
+      txt.header <- 
+         paste(attr(xtobject, "names")[1],
+               paste(" &", attr(xtobject, "names")[2:length(attr(xtobject, "names"))], collapse = ""),
+               "\\\\\n")
+   } else {
+      txt.header <- names.custom
+   }
+   return(txt.header)
+}

eV2nm.R

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+##################################################
+#################### eV2nm #######################
+##################################################
+eV2nm <- function(eV) {
+   # Converts energy in eV to wavelength in nm
+   #
+   # Define some constants needed for the calculations
+   Plancks.constant <- 4.135667516E-15 # \electron\volt\per\second
+   speed.of.light   <- 299792458       # \meter\per\second
+   
+   nm <- Plancks.constant * 1E9 * speed.of.light / eV
+   return(nm)
+}

nm2eV.R

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+##################################################
+#################### nm2eV #######################
+##################################################
+nm2eV <- function(nm) {
+   # Converts wavelength in nm to energy in eV
+   #
+   # Define some constants needed for the calculations
+   Plancks.constant <- 4.135667516E-15 # \electron\volt\per\second
+   speed.of.light   <- 299792458       # \meter\per\second
+   
+   eV <- Plancks.constant * 1E9 * speed.of.light / nm
+   return(eV)
+}

thth2d.R

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+thth2d <- function(thth, wavelength = 1.540562) {
+   # This function applies Bragg's law to calculate d-spacings from thth (n = 1)
+   # Wavelengths:
+   #    Ag-Ka1 wavelength=0.5594075
+   #    Ag-Ka2 wavelength=0.563798
+   #    Ag-Kb1 wavelength=0.497069
+   #    Ag-Kb2 wavelength=0.497685
+   #    Co-Ka1 wavelength=1.788965
+   #    Co-Ka2 wavelength=1.792850
+   #    Co-Kb1 wavelength=1.620790
+   #    Cr-Ka1 wavelength=2.289700
+   #    Cr-Ka2 wavelength=2.293606
+   #    Cr-Kb1 wavelength=2.084870
+   #    Cu-Ka1 wavelength=1.540562
+   #    Cu-Ka2 wavelength=1.544398
+   #    Cu-Kb1 wavelength=1.392218
+   #    Fe-Ka1 wavelength=1.936042
+   #    Fe-Ka2 wavelength=1.939980
+   #    Fe-Kb1 wavelength=1.756610
+   #    Ge-Ka1 wavelength=1.254054
+   #    Ge-Ka2 wavelength=1.258011
+   #    Ge-Kb1 wavelength=1.057300
+   #    Ge-Kb2 wavelength=1.057830
+   #    Mo-Ka1 wavelength=0.709300
+   #    Mo-Ka2 wavelength=0.713590
+   #    Mo-Kb1 wavelength=0.632288
+   #    Mo-Kb2 wavelength=0.632860
+   #    Ni-Ka1 wavelength=1.657910
+   #    Ni-Ka2 wavelength=1.661747
+   #    Ni-Kb1 wavelength=1.500135
+   #    Zn-Ka1 wavelength=1.435155
+   #    Zn-Ka2 wavelength=1.439000
+   #    Zn-Kb1 wavelength=1.295250
+   # Usage:
+   # thth       : vector with thth values in degrees
+   # wavelength : radiation wavelength in Ångström
+   return (wavelength / (2 * sin(as.radians(thth))))
+}

trapz.R

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+#####################################
+############# trapz #################
+#####################################
+trapz <- function(x, y) {
+   ## Description:
+   ##   Performs a trapezoidal integration (approximate numerical integration
+   ##   of the area under the curve defined by the x and y coordinate pairs.
+   ##   See Wikipedia for more info on trapezoidal integration.  
+   ## Usage:
+   ##   trapz(x, y)
+   ## Arguments:
+   ##   x: vector (of length n)
+   ##   y: vector (of length n)
+   ## Return value:
+   ##   vector of length (n - 1)
+   #
+   idx <- 2:length(x)
+   return (as.double((x[idx] - x[idx - 1]) * (y[idx] + y[idx - 1])) / 2)
+}