Moved everything into the trunk directory, in order to enable branching

git-svn-id: http://kriemhild.uft.uni-bremen.de/svn/chemCal@22 5fad18fb-23f0-0310-ab10-e59a3bee62b4

5 files changed, 0 insertions, 290 deletions

diff --git a/R/calfunctions.R b/R/calfunctions.R
deleted file mode 100644
index 6ce29f7..0000000
--- a/R/calfunctions.R
+++ /dev/null
@@ -1,2 +0,0 @@
-powfunc <- function(x,a,b) a * x^b
-ipowfunc <- function(y,a,b) (y/a)^1/b
diff --git a/R/calplot.R b/R/calplot.R
deleted file mode 100644
index 6aed9c0..0000000
--- a/R/calplot.R
+++ /dev/null
@@ -1,80 +0,0 @@
-calplot <- function(object, 
-  xlim = c("auto", "auto"), ylim = c("auto", "auto"), 
-  xlab = "Concentration", ylab = "Response", alpha = 0.05,
-  varfunc = NULL)
-{
-  UseMethod("calplot")
-}
-
-calplot.default <- function(object, 
-  xlim = c("auto","auto"), ylim = c("auto","auto"), 
-  xlab = "Concentration", ylab = "Response",
-  alpha=0.05, varfunc = NULL)
-{
-  stop("Calibration plots only implemented for univariate lm objects.")
-}
-
-calplot.lm <- function(object,
-  xlim = c("auto","auto"), ylim = c("auto","auto"), 
-  xlab = "Concentration", ylab = "Response", alpha=0.05,
-  varfunc = NULL)
-{
-  if (length(object$coef) > 2)
-    stop("More than one independent variable in your model - not implemented")
-
-  if (alpha <= 0 | alpha >= 1)
-    stop("Alpha should be between 0 and 1 (exclusive)")
-
-  m <- object
-  level <- 1 - alpha
-  y <- m$model[[1]]
-  x <- m$model[[2]]
-  if (xlim[1] == "auto") xlim[1] <- 0
-  if (xlim[2] == "auto") xlim[2] <- max(x)
-  xlim <- as.numeric(xlim)
-  newdata <- list(
-    x = seq(from = xlim[[1]], to = xlim[[2]], length=250))
-  names(newdata) <- names(m$model)[[2]]
-  if (is.null(varfunc)) {
-    varfunc <- if (length(m$weights)) {
-        function(variable) mean(m$weights)
-      } else function(variable) rep(1,250)
-  }
-  pred.lim <- predict(m, newdata, interval = "prediction",
-    level=level, weights.newdata = varfunc(m))
-  conf.lim <- predict(m, newdata, interval = "confidence",
-    level=level)
-  yrange.auto <- range(c(0,pred.lim))
-  if (ylim[1] == "auto") ylim[1] <- yrange.auto[1]
-  if (ylim[2] == "auto") ylim[2] <- yrange.auto[2]
-  plot(1,
-    type = "n", 
-    xlab = xlab,
-    ylab = ylab,
-    xlim = as.numeric(xlim),
-    ylim = as.numeric(ylim)
-  )
-  points(x,y, pch = 21, bg = "yellow")
-  matlines(newdata[[1]], pred.lim, lty = c(1, 4, 4), 
-    col = c("black", "red", "red"))
-  if (length(object$weights) > 0) {
-    legend(min(x), 
-      max(pred.lim, na.rm = TRUE), 
-      legend = c("Fitted Line", "Confidence Bands"),
-      lty = c(1, 3), 
-      lwd = 2, 
-      col = c("black", "green4"), 
-      horiz = FALSE, cex = 0.9, bg = "gray95")
-  } else {
-  matlines(newdata[[1]], conf.lim, lty = c(1, 3, 3), 
-    col = c("black", "green4", "green4"))
-  legend(min(x), 
-    max(pred.lim, na.rm = TRUE), 
-    legend = c("Fitted Line", "Confidence Bands", 
-        "Prediction Bands"), 
-    lty = c(1, 3, 4), 
-    lwd = 2, 
-    col = c("black", "green4", "red"), 
-    horiz = FALSE, cex = 0.9, bg = "gray95")
-  }
-}
diff --git a/R/inverse.predict.lm.R b/R/inverse.predict.lm.R
deleted file mode 100644
index d57275c..0000000
--- a/R/inverse.predict.lm.R
+++ /dev/null
@@ -1,115 +0,0 @@
-# This is an implementation of Equation (8.28) in the Handbook of Chemometrics
-# and Qualimetrics, Part A, Massart et al (1997), page 200, validated with
-# Example 8 on the same page, extended as specified in the package vignette
-
-inverse.predict <- function(object, newdata, ...,
-  ws = "auto", alpha = 0.05, var.s = "auto")
-{
-  UseMethod("inverse.predict")
-}
-
-inverse.predict.default <- function(object, newdata, ...,
-  ws = "auto", alpha = 0.05, var.s = "auto")
-{
-  stop("Inverse prediction only implemented for univariate lm and nls objects.")
-}
-
-inverse.predict.lm <- function(object, newdata, ...,
-  ws = "auto", alpha = 0.05, var.s = "auto")
-{
-  yname = names(object$model)[[1]]
-  xname = names(object$model)[[2]]
-  if (ws == "auto") {
-    ws <- ifelse(length(object$weights) > 0, mean(object$weights), 1)
-  }
-  if (length(object$weights) > 0) {
-    wx <- split(object$weights,object$model[[xname]])
-    w <- sapply(wx,mean)
-  } else {
-    w <- rep(1,length(split(object$model[[yname]],object$model[[xname]])))
-  }
-  .inverse.predict(object = object, newdata = newdata, 
-    ws = ws, alpha = alpha, var.s = var.s, w = w, xname = xname, yname = yname)
-}
-
-inverse.predict.rlm <- function(object, newdata, ...,
-  ws = "auto", alpha = 0.05, var.s = "auto")
-{
-  yname = names(object$model)[[1]]
-  xname = names(object$model)[[2]]
-  if (ws == "auto") {
-    ws <- mean(object$w)
-  }
-  wx <- split(object$weights,object$model[[xname]])
-  w <- sapply(wx,mean)
-  .inverse.predict(object = object, newdata = newdata, 
-    ws = ws, alpha = alpha, var.s = var.s, w = w, xname = xname, yname = yname)
-}
-
-inverse.predict.nls <- function(object, newdata, ...,
-  ws = "auto", alpha = 0.05, var.s = "auto")
-{
-  yname = names(object$model)[[1]]
-  xname = names(object$model)[[2]]
-  if (ws == "auto") {
-    ws <- ifelse(length(object$weights) > 0, mean(object$weights), 1)
-  }
-  if (length(object$weights) > 0) {
-    wx <- split(object$weights,object$model[[xname]])
-    w <- sapply(wx,mean)
-  } else {
-    w <- rep(1,length(split(object$model[[yname]],object$model[[xname]])))
-  }
-  if (length(object$coef) > 2)
-    stop("More than one independent variable in your model - not implemented")
-}
-
-.inverse.predict <- function(object, newdata, ws, alpha, var.s, w, xname, yname)
-{
-  if (length(object$coef) > 2)
-    stop("More than one independent variable in your model - not implemented")
-
-  if (alpha <= 0 | alpha >= 1)
-    stop("Alpha should be between 0 and 1 (exclusive)")
-
-  ybars <- mean(newdata)
-  m <- length(newdata)
-
-  yx <- split(object$model[[yname]], object$model[[xname]])
-  n <- length(yx)
-  df <- n - length(object$coef)
-  x <- as.numeric(names(yx))
-  ybar <- sapply(yx,mean)
-  yhatx <- split(object$fitted.values, object$model[[xname]])
-  yhat <- sapply(yhatx, mean)
-  se <- sqrt(sum(w * (ybar - yhat)^2)/df)
-
-  if (var.s == "auto") {
-    var.s <- se^2/ws
-  }
-
-  b1 <- object$coef[[xname]]
-
-  ybarw <- sum(w * ybar)/sum(w)
-
-# This is the adapted form of equation 8.28 (see package vignette)
-  sxhats <- 1/b1 * sqrt(
-    (var.s / m) + 
-    se^2 * (1/sum(w) + 
-      (ybars - ybarw)^2 * sum(w) /
-        (b1^2 * (sum(w) * sum(w * x^2) - sum(w * x)^2)))
-  )
-
-  if (names(object$coef)[1] == "(Intercept)") {
-    b0 <- object$coef[["(Intercept)"]]
-  } else {
-    b0 <- 0
-  }
-
-  xs <- (ybars - b0) / b1
-  t <- qt(1-0.5*alpha, n - 2)
-  conf <- t * sxhats
-  result <- list("Prediction"=xs,"Standard Error"=sxhats,
-    "Confidence"=conf, "Confidence Limits"=c(xs - conf, xs + conf))
-  return(result)
-}
diff --git a/R/lod.R b/R/lod.R
deleted file mode 100644
index f5bbb7d..0000000
--- a/R/lod.R
+++ /dev/null
@@ -1,53 +0,0 @@
-lod <- function(object, ..., alpha = 0.05, beta = 0.05, method = "default")
-{
-  UseMethod("lod")
-}
-
-lod.default <- function(object, ..., alpha = 0.05, beta = 0.05, method = "default")
-{
-  stop("lod is only implemented for univariate lm objects.")
-}
-
-lod.lm <- function(object, ..., alpha = 0.05, beta = 0.05, method = "default")
-{
-  if (length(object$weights) > 0) {
-    stop(paste(
-      "\nThe detemination of a lod from calibration models obtained by",
-      "weighted linear regression requires confidence intervals for",
-      "predicted y values taking into account weights for the x values",
-      "from which the predictions are to be generated.",
-      "This is not supported by the internally used predict.lm method.",
-      sep = "\n"
-    ))
-  }
-  xname <- names(object$model)[[2]]
-  yname <- names(object$model)[[1]]
-  newdata <- data.frame(0)
-  names(newdata) <- xname
-  y0 <- predict(object, newdata, interval = "prediction", 
-    level = 1 - 2 * alpha)
-  yc <- y0[[1,"upr"]]
-  if (method == "din") {
-    y0.d <- predict(object, newdata, interval = "prediction",
-      level = 1 - 2 * beta)
-    deltay <- y0.d[[1, "upr"]] - y0.d[[1, "fit"]]
-    lod.y <- yc + deltay 
-    lod.x <- inverse.predict(object, lod.y)$Prediction
-  } else {
-    f <- function(x) {
-      newdata <- data.frame(x)
-      names(newdata) <- xname
-      pi.y <- predict(object, newdata, interval = "prediction",
-        level = 1 - 2 * beta)
-      yd <- pi.y[[1,"lwr"]]
-      (yd - yc)^2
-    }
-    lod.x <- optimize(f,interval=c(0,max(object$model[[xname]])))$minimum
-    newdata <- data.frame(x = lod.x)
-    names(newdata) <- xname
-    lod.y <-  predict(object, newdata)
-  }
-  lod <- list(lod.x, lod.y)
-  names(lod) <- c(xname, yname)
-  return(lod)
-}
diff --git a/R/loq.R b/R/loq.R
deleted file mode 100644
index 5776096..0000000
--- a/R/loq.R
+++ /dev/null
@@ -1,40 +0,0 @@
-loq <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto", 
-  var.loq = "auto")
-{
-  UseMethod("loq")
-}
-
-loq.default <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
-  var.loq = "auto")
-{
-  stop("loq is only implemented for univariate lm objects.")
-}
-
-loq.lm <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
-  var.loq = "auto")
-{
-  if (length(object$weights) > 0 && var.loq == "auto" && w.loq == "auto") {
-    stop(paste("If you are using a model from weighted regression,",
-      "you need to specify a reasonable approximation for the",
-      "weight (w.loq) or the variance (var.loq) at the",
-      "limit of quantification"))
-  }
-  xname <- names(object$model)[[2]]
-  yname <- names(object$model)[[1]]
-  f <- function(x) {
-    newdata <- data.frame(x = x)
-    names(newdata) <- xname
-    y <- predict(object, newdata)
-    p <- inverse.predict(object, rep(y, n), ws = w.loq, 
-        var.s = var.loq, alpha = alpha)
-    (p[["Prediction"]] - k * p[["Confidence"]])^2
-  }
-  tmp <- optimize(f,interval=c(0,max(object$model[[2]])))
-  loq.x <- tmp$minimum
-  newdata <- data.frame(x = loq.x)
-  names(newdata) <- xname
-  loq.y <- predict(object, newdata)
-  loq <- list(loq.x, loq.y)
-  names(loq) <- c(xname, yname)
-  return(loq)
-}