R/getKinConcen.R

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

"getKinConcen" <- function(group, multimodel, thetalist,
                           clpindepX = vector(), finished = FALSE,
                           doConstr = TRUE, oneDS = 0,
                           weight = TRUE, lreturnA = FALSE, lreturnC = FALSE) {
  psi <- vector()
  concen <- matrix()
  if (finished) {
    rlist <- list(irfvec = vector("list", length(group)))
  }
  Xlist <- list()
  for (i in 1:length(group)) {
    m <- multimodel@modellist[[group[[i]][2]]]
    t <- thetalist[[group[[i]][2]]]
    psi <- append(psi, m@psi.weight[, group[[i]][1]])
    if (m@wavedep || length(clpindepX) < 1) {
      irfvec <- irfparF(
        t@irfpar, m@lambdac, m@x2[group[[i]][1]],
        group[[i]][1], m@dispmu, t@parmu[[1]], m@disptau,
        t@partau, m@dispmufun, m@disptaufun, m@doublegaus, m@multiplegaus
      )
      if (length(m@cohspec) != 0) {
        if (m@cohspec$type == "freeirfdisp") {
          cohirf <- irfparF(
            t@irfpar, m@lambdac,
            m@x2[group[[i]][1]], group[[i]][1],
            m@dispmu,
            t@parmu[[2]], m@disptau, t@partau,
            m@dispmufun,
            m@disptaufun, m@doublegaus, m@multiplegaus
          )
        } else {
          cohirf <- vector()
        }
      }
      if (m@getX && oneDS == 0) {
        concen_i <- clpindepX[[group[[i]][2]]]
      } else {
        concen_i <- compModel(
          k = t@kinpar,
          kinscal = t@kinscal, x = m@x, irfpar = irfvec,
          irf = m@irf, seqmod = m@seqmod, fullk = m@fullk,
          kmat = m@kmat, jvec = t@jvec,
          shiftmea = t@parmu,
          dscalspec = m@dscalspec,
          drel = t@drel, cohspec = m@cohspec, oscspec = m@oscspec, oscpar = t@oscpar, coh = t@coh,
          cohirf = cohirf, lamb = group[[i]][1],
          dataset = group[[i]][2], irffun = m@irffun,
          mirf = m@mirf, measured_irf = m@measured_irf,
          convalg = m@convalg, speckin2 = m@speckin2,
          usekin2 = m@usekin2, kinpar2 = t@kinpar2,
          kin2scal = t@kin2scal, reftau = m@reftau,
          anispec = m@anispec, anipar = t@anipar,
          cohcol = m@cohcol, amplitudes = t@amplitudes,
          streakT = m@streakT, streak = m@streak,
          doublegaus = m@doublegaus, multiplegaus = m@multiplegaus, fixedkmat = m@fixedkmat,
          kinscalspecial = t@kinscalspecial,
          kinscalspecialspec = m@kinscalspecialspec,
          lightregimespec = m@lightregimespec,
          numericalintegration = m@numericalintegration,
          initialvals = m@initialvals,
          reactantstoichiometrymatrix = m@reactantstoichiometrymatrix,
          stoichiometrymatrix = m@stoichiometrymatrix, lreturnA = lreturnA
        )
      }
      if (lreturnA || lreturnC) {
        return(concen_i)
      } else {
        if (m@weight && weight) {
          concen_i <- weightNL(concen_i, m, group[[i]][1])
        }
      }
      if (m@getXsuper) {
        Xlist[[i]] <- concen_i
      } else {
        concen <- if (!identical(concen, matrix())) {
          rbind(concen, concen_i)
        } else {
          concen_i
        }
      }
    } else {
      if (identical(concen, matrix())) {
        concen <- clpindepX[[group[[i]][2]]]
      } else {
        concen <- rbind(concen, clpindepX[[group[[i]][2]]])
      }
    }
    if (finished) {
      if (m@wavedep) {
        rlist$irfvec[[i]] <- irfvec
      } else {
        rlist$irfvec[[i]] <- c(0, 0)
      }
      if (length(m@cohspec$type) != 0) {
        if (m@cohspec$type == "freeirfdisp") {
          if (i == 1) rlist$cohirf <- vector("list", length(group))
          rlist$cohirf[[i]] <- cohirf
        }
      }
    }
  }
  if (doConstr) {
    concen <- doConstrSuper(
      concen, Xlist, multimodel,
      thetalist, group
    )
  }
  if (oneDS > 0) {
    xst <- 1
    if (oneDS > 1) {
      for (j in 1:(oneDS - 1)) {
        xst <- xst + multimodel@modellist[[group[[j]][2]]]@nt
      }
      xend <- xst + multimodel@modellist[[group[[oneDS]][2]]]@nt - 1
    } else {
      xend <- multimodel@modellist[[group[[oneDS]][2]]]@nt
    }
    concen <- concen[xst:xend, ]
  }
  attr(concen, "rlist") <- if (finished) rlist else list()
  attr(concen, "psi") <- psi
  concen
}