R/check_model.R

In httk: High-Throughput Toxicokinetics

#' Check for sufficient model parameters
#' 
#' @description
#' This function halt model evaluation if not all the needed parameters
#' (as specified in the modelinfo_[MODEL].r file) are available. The function uses
#' \code{\link{get_cheminfo}}, so if the chemical has been checked against that
#' function already then evaluation should proceed as expected. If you do not
#' have the parameters you need and are using a non-human
#' species try default.to.human = TRUE (there are many more values for human than
#' any other species). If working in human, try first using
#' \code{\link{load_dawson2021}}, \code{\link{load_sipes2017}}, or
#' \code{\link{load_pradeep2020}}.
#'
#' @param chem.cas Chemical Abstract Services Registry Number (CAS-RN) -- if
#'  parameters is not specified then the chemical must be identified by either
#'  CAS, name, or DTXISD
#' 
#' @param chem.name Chemical name (spaces and capitalization ignored) --  if
#'  parameters is not specified then the chemical must be identified by either
#'  CAS, name, or DTXISD
#' 
#' @param dtxsid EPA's DSSTox Structure ID (\url{https://comptox.epa.gov/dashboard})  
#'  -- if parameters is not specified then the chemical must be identified by 
#' either CAS, name, or DTXSIDs
#' 
#' @param species Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or
#' default "Human").
#' 
#' @param model Model to be checked, modelinfo files specify the requrements of each model.
#' 
#' @param default.to.human Substitutes missing fraction of unbound plasma with
#' human values if true.
#' 
#' @param class.exclude Exclude chemical classes identified as outside of 
#' domain of applicability by relevant modelinfo_[MODEL] file (default TRUE).
#' 
#' @param physchem.exclude Exclude chemicals on the basis of physico-chemical
#' properties (currently only Henry's law constant) as specified by 
#' the relevant modelinfo_[MODEL] file (default TRUE).
#' 
#' @return Stops code from running if all parameters needed for model
#' are not available, otherwise does nothing.
#'
#' @author john Wambaugh
#'
#' @keywords Parameter 
#'
#' @seealso \code{\link{get_cheminfo}}
check_model <- function(chem.name=NULL,
                        chem.cas=NULL,
                        dtxsid=NULL,
                        model=NULL,
                        species=NULL,
                        class.exclude=TRUE,
                        physchem.exclude=TRUE,
                        default.to.human=FALSE)
{
  out <- get_chem_id(dtxsid=dtxsid,
                    chem.cas=chem.cas,
                    chem.name=chem.name)
  dtxsid <- out$dtxsid
  chem.cas <- out$chem.cas
  chem.name <- out$chem.name

  good.chems <- get_cheminfo(info=c("Compound",
                                    "CAS",
                                    "DTXSID"),
                             model=model,
                             species=species,
                             class.exclude=class.exclude,
                             physchem.exclude=physchem.exclude,
                             suppress.messages=TRUE)
  good.chems.nophyschem <- get_cheminfo(info=c("Compound",
                                    "CAS",
                                    "DTXSID"),
                             model=model,
                             species=species,
                             class.exclude=class.exclude,
                             physchem.exclude=FALSE,
                             suppress.messages=TRUE)
  good.chems.noclass <- get_cheminfo(info=c("Compound",
                                    "CAS",
                                    "DTXSID"),
                             model=model,
                             species=species,
                             class.exclude=FALSE,
                             physchem.exclude=TRUE,
                             suppress.messages=TRUE)
  if (tolower(species) != "human" & default.to.human)
  {
    good.chems <- rbind(good.chems,
                        get_cheminfo(info=c("Compound",
                                     "CAS",
                                     "DTXSID"),
                                     model=model,
                                     species="Human",
                                     class.exclude=class.exclude,
                                     physchem.exclude=physchem.exclude,
                                     suppress.messages=TRUE)
                        )       
  }
                                                
  chem.present <- FALSE
  chem.present.nophyschem <- FALSE
  chem.present.noclass <- FALSE
  if (!is.null(chem.cas))
  { 
    if (chem.cas %in% good.chems[,"CAS"]) chem.present <- TRUE
    if (chem.cas %in% good.chems.nophyschem[,"CAS"]) chem.present.nophyschem <- TRUE
    if (chem.cas %in% good.chems.noclass[,"CAS"]) chem.present.noclass <- TRUE
  } else if (!is.null(dtxsid))
  {
    if (dtxsid %in% good.chems[,"DTXSID"]) chem.present <- TRUE
    if (dtxsid %in% good.chems.nophyschem[,"DTXSID"]) chem.present.nophyschem <- TRUE
    if (dtxsid %in% good.chems.noclass[,"DTXSID"]) chem.present.noclass <- TRUE
  } else if (!is.null(chem.name))
  {
    if (chem.name %in% good.chems[,"Compound"]) chem.present <- TRUE
    if (chem.name %in% good.chems.nophyschem[,"Compound"]) chem.present.nophyschem <- TRUE
    if (chem.name %in% good.chems.noclass[,"Compound"]) chem.present.noclass <- TRUE
  }  
  
  if (!(chem.present)) 
  {
    this.index <- which(dtxsid == chem.physical_and_invitro.data[,"DTXSID"])
    
    if (any(this.index))
    {
      if (chem.present.noclass) stop(paste0("Chemical CAS: ",
          chem.cas,
          ", DTXSID: ",
          dtxsid,
          ", named: ",
          chem.name,
          " is outside the chemical class domain for model ",
          model,
          ". See help(get_cheminfo)."
          ))
    } 
      
    if (chem.present.nophyschem)
    {
      stop(paste0("Chemical CAS: ",
        chem.cas,
        ", DTXSID: ",
        dtxsid,
        ", named: ",
        chem.name,
        " is outside the physico-chemical property domain for model ",
        model,
        ". See help(get_cheminfo)."
        ))
     }

    if (tolower(species) != "human" &
        !default.to.human) stop(paste0("Chemical CAS: ",
      chem.cas,
      ", DTXSID: ",
      dtxsid,
      ", named: ",
      chem.name,
      " has insufficient parameters for model ",
      model,
      ". Try setting default.to.human=TRUE. See also help(get_cheminfo)"
      ))
    else stop(paste0("Chemical CAS: ",
      chem.cas,
      ", DTXSID: ",
      dtxsid,
      ", named: ",
      chem.name,
      " has insufficient parameters for model ",
      model,
      ". See help(get_cheminfo)."
      ))
  }
}