R/getTheta.R

In glotaran/TIMP: Fitting Separable Nonlinear Models in Spectroscopy and Microscopy

"getTheta" <- function(mod) {
  modelspec <- mod@modelspec
  modellist <- mod@modellist
  datasetind <- mod@datasetind
  th <- vector()
  parorder <- list()
  for (i in 1:length(modelspec)) {
    ds <- which(datasetind == i)
    model <- modellist[[ds[1]]]
    fixed <- model@fvecind
    prel <- model@pvecind
    mrel <- model@mvecind
    ppars <- append(model@parnames, "prel")
    for (p in ppars) {
      if (length(slot(modelspec[[datasetind[i]]], p)) != 0) {
        removepar <- sort(unique(c(fixed[[p]], prel[[p]])))
        rmpar <- sort(unique(c(fixed[[p]], prel[[p]], mrel[[p]])))
        parapp <- unlist(slot(model, p))
        if (length(model@clinde[[p]]) > 0) {
          for (j in 1:length(model@clinde[[p]])) {
            ind <- model@clinde[[p]][j]
            parapp[ind] <- model@lowcon[[p]][j] - parapp[ind]
            if (!p %in% model@positivepar) {
              parapp[ind] <- log(parapp[ind])
            }
          }
        }
        if (length(model@chinde[[p]]) > 0) {
          for (j in 1:length(model@chinde[[p]])) {
            ind <- model@chinde[[p]][j]
            parapp[ind] <- parapp[ind] + model@highcon[[p]][j]
            if (!p %in% model@positivepar) {
              parapp[ind] <- log(parapp[ind])
            }
          }
        }
        if (length(rmpar) != 0) {
          parapp <- parapp[-rmpar]
        }
        if (length(parapp) != 0) {
          ind <- (length(th) + 1):(length(th) + length(parapp))
        } else {
          ind <- vector()
        }
        parorder[[length(parorder) + 1]] <- list(
          name = p, ind = ind,
          dataset = ds, rm = rmpar
        )
        if (p %in% model@positivepar && length(parapp) != 0) {
          parapp <- log(parapp)
        }
        th <- append(th, parapp)
      }
    }
  }
  mod@parorder <- processOrder(parorder, mod)
  df <- getDiffTheta(th, mod)

  if (mod@modellist[[1]]@lscalpar) {
    thetascal <- abs(df$theta)
    df$mod@modellist[[1]]@thetascal <- thetascal
    df$theta <- df$theta / thetascal
  }
  list(theta = df$theta, mod = df$mod)
}