tests/kin_sim_large_script.R

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

require(TIMP)

## simulate a 501 x 126 matrix of data (501 x 501 is too heavy for CRAN)

times <- seq(50, 350, by = .6)
wavenum <- seq(18000, 28000, by = 80)
# wavenum <- seq(18000, 28000, by=20) # for the 501 x 501 simulation matrix of data

E <- matrix(nrow = length(wavenum), ncol = 3)
location <- c(26000, 24000, 20000)
delta <- c(2000, 3000, 4000)
amp <- c(1, 2, 3)
E[, 1] <- amp[1] * exp(-log(2) * (2 * (wavenum - location[1]) / delta[1])^2)
E[, 2] <- amp[2] * exp(-log(2) * (2 * (wavenum - location[2]) / delta[2])^2)
E[, 3] <- amp[3] * exp(-log(2) * (2 * (wavenum - location[3]) / delta[3])^2)

PSI <- matrix(nrow = length(times), ncol = length(wavenum))

for (i in 1:length(wavenum)) {
  irfvec <- irfparF(
    irfpar = c(57.47680283, 1.9), lambdac = 1500,
    lambda = wavenum[i], i = 1, mudisp = TRUE, parmu = c(.001, .001),
    dispmufun = "poly", taudisp = FALSE, disptaufun = "", partau = vector()
  )

  cohirf <- irfparF(
    irfpar = c(57.47680283, 1.9), lambdac = 1200, lambda =
      wavenum[i], i = 1, mudisp = TRUE, parmu = c(.0001, .0001), taudisp = FALSE,
    dispmufun = "poly"
  )

  C <- compModel(
    k = c(.01, .05), x = times, irfpar = irfvec, cohirf = cohirf,
    irf = TRUE, cohspec = list(type = "freeirfdisp"), coh = vector(),
    lamb = i, dataset = 1, usekin2 = FALSE
  )

  PSI[, i] <- C %*% as.matrix(E[i, ])
}

sigma <- .01
PSI <- PSI + sigma * rnorm(dim(C)[1] * dim(E)[1])

ser2 <- dat(
  psi.df = PSI, x = times, nt = length(times), x2 = wavenum, nl =
    length(wavenum)
)

model1 <- initModel(
  mod_type = "kin",
  kinpar = c(.01, .05), lambdac = 1200,
  irfpar = c(57.47680283, 1.9),
  parmu = list(c(.001, .001), c(.0001, .0001)),
  seqmod = FALSE, cohspec = list(type = "freeirfdisp"),
  makeps = "Sergey data", title = "Ser"
)

## fit the model

serRes <- fitModel(list(ser2), list(model1),
  opt = kinopt(iter = 1, plot = TRUE)
)

##############################
## CLEANUP GENERATED FILES
##############################
# This removes the files that were generated in this example
# (do not run this code if you wish to inspect the output)
file_list_cleanup <- c(Sys.glob("*paramEst.txt"), Sys.glob("*.ps"), Sys.glob("Rplots*.pdf"))

# Iterate over the files and delete them if they exist
for (f in file_list_cleanup) {
  if (file.exists(f)) {
    unlink(f)
  }
}