R/set_residPart_spec.R

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

setMethod(
  "residPart", signature(model = "spec"),
  function(model, group, multimodel, thetalist, clpindepX, finished,
           returnX, rawtheta) {
    psi <- vector()
    spectra <- matrix()
    if (returnX) {
      thetalist <- getThetaCl(rawtheta, multimodel)
    }
    if (finished) {
      rlist <- list(irfvec = 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@timedep) {
        if (m@specdisp) {
          specpar <- specparF(
            specpar = t@specpar,
            xi = m@x[group[[i]][1]],
            i = group[[i]][1], specref = m@specref,
            specdispindex = m@specdispindex,
            specdisppar = t@specdisppar,
            parmufunc = m@parmufunc
          )
        } else {
          specpar <- t@specpar
        }
        spectra_i <- specModel(specpar, m)
        if (m@weight) {
          spectra_i <- weightNL(spectra_i, m, group[[i]][1])
        }
        if (ncol(spectra_i) != 0) {
          spectra <- if (!identical(spectra, matrix())) {
            rbind(spectra, spectra_i)
          } else {
            spectra_i
          }
        }
      } else {
        if (identical(spectra, matrix())) {
          spectra <- clpindepX[[group[[i]][2]]]
        } else {
          spectra <- rbind(spectra, clpindepX[[group[[i]][2]]])
        }
      }

      if (finished) {
        rlist$irfvec[[group[[i]][1]]] <-
          if (m@timedep) {
            specpar
          } else {
            c(0, 0)
          }
      }
    }
    ## apply constraints to clp, using spec. from 1st dataset in group
    m <- multimodel@modellist[[group[[1]][2]]]
    if (m@timedep) {
      spectra <- doClpConstr(spectra,
        clp_ind = group[[1]][1],
        clpCon = m@clpCon, clpequ = t@clpequ,
        num_clpequ = length(m@clpequspec),
        usecompnames0 = m@usecompnames0,
        usecompnamesequ = m@usecompnamesequ
      )
    }


    retval <- getResidRet(
      spectra, psi, rlist, returnX, finished,
      multimodel@nnls, multimodel@algorithm
    )
    retval
  }
)