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-rw-r--r--R/mkinpredict.R49
1 files changed, 26 insertions, 23 deletions
diff --git a/R/mkinpredict.R b/R/mkinpredict.R
index 9e6ba31f..0dc9cf55 100644
--- a/R/mkinpredict.R
+++ b/R/mkinpredict.R
@@ -1,40 +1,41 @@
#' Produce predictions from a kinetic model using specific parameters
#'
#' This function produces a time series for all the observed variables in a
-#' kinetic model as specified by \code{\link{mkinmod}}, using a specific set of
+#' kinetic model as specified by [mkinmod], using a specific set of
#' kinetic parameters and initial values for the state variables.
#'
#' @aliases mkinpredict mkinpredict.mkinmod mkinpredict.mkinfit
-#' @param x A kinetic model as produced by \code{\link{mkinmod}}, or a kinetic
-#' fit as fitted by \code{\link{mkinfit}}. In the latter case, the fitted
-#' parameters are used for the prediction.
+#' @param x A kinetic model as produced by [mkinmod], or a kinetic fit as
+#' fitted by [mkinfit]. In the latter case, the fitted parameters are used for
+#' the prediction.
#' @param odeparms A numeric vector specifying the parameters used in the
-#' kinetic model, which is generally defined as a set of ordinary
-#' differential equations.
+#' kinetic model, which is generally defined as a set of ordinary differential
+#' equations.
#' @param odeini A numeric vector containing the initial values of the state
-#' variables of the model. Note that the state variables can differ from the
-#' observed variables, for example in the case of the SFORB model.
+#' variables of the model. Note that the state variables can differ from the
+#' observed variables, for example in the case of the SFORB model.
#' @param outtimes A numeric vector specifying the time points for which model
-#' predictions should be generated.
+#' predictions should be generated.
#' @param solution_type The method that should be used for producing the
-#' predictions. This should generally be "analytical" if there is only one
-#' observed variable, and usually "deSolve" in the case of several observed
-#' variables. The third possibility "eigen" is faster but not applicable to
-#' some models e.g. using FOMC for the parent compound.
-#' @param method.ode The solution method passed via \code{\link{mkinpredict}}
-#' to \code{\link{ode}} in case the solution type is "deSolve". The default
-#' "lsoda" is performant, but sometimes fails to converge.
+#' predictions. This should generally be "analytical" if there is only one
+#' observed variable, and usually "deSolve" in the case of several observed
+#' variables. The third possibility "eigen" is faster but not applicable to
+#' some models e.g. using FOMC for the parent compound.
+#' @param method.ode The solution method passed via [mkinpredict] to [ode]] in
+#' case the solution type is "deSolve". The default "lsoda" is performant, but
+#' sometimes fails to converge.
#' @param use_compiled If set to \code{FALSE}, no compiled version of the
-#' \code{\link{mkinmod}} model is used, even if is present.
-#' @param atol Absolute error tolerance, passed to \code{\link{ode}}. Default
-#' is 1e-8, lower than in \code{\link{lsoda}}.
-#' @param rtol Absolute error tolerance, passed to \code{\link{ode}}. Default
-#' is 1e-10, much lower than in \code{\link{lsoda}}.
+#' [mkinmod] model is used, even if is present.
+#' @param atol Absolute error tolerance, passed to [ode]. Default is 1e-8,
+#' lower than in [lsoda].
+#' @param rtol Absolute error tolerance, passed to [ode]. Default is 1e-10,
+#' much lower than in [lsoda].
+#' @param maxsteps Maximum number of steps, passed to [ode].
#' @param map_output Boolean to specify if the output should list values for
#' the observed variables (default) or for all state variables (if set to
#' FALSE). Setting this to FALSE has no effect for analytical solutions,
#' as these always return mapped output.
-#' @param na_stop Should it be an error if deSolve::ode returns NaN values
+#' @param na_stop Should it be an error if [ode] returns NaN values
#' @param \dots Further arguments passed to the ode solver in case such a
#' solver is used.
#' @import deSolve
@@ -115,7 +116,7 @@ mkinpredict.mkinmod <- function(x,
outtimes = seq(0, 120, by = 0.1),
solution_type = "deSolve",
use_compiled = "auto",
- method.ode = "lsoda", atol = 1e-8, rtol = 1e-10,
+ method.ode = "lsoda", atol = 1e-8, rtol = 1e-10, maxsteps = 20000,
map_output = TRUE,
na_stop = TRUE,
...)
@@ -183,6 +184,7 @@ mkinpredict.mkinmod <- function(x,
method = method.ode,
atol = atol,
rtol = rtol,
+ maxsteps = maxsteps,
...
)
} else {
@@ -206,6 +208,7 @@ mkinpredict.mkinmod <- function(x,
method = method.ode,
atol = atol,
rtol = rtol,
+ maxsteps = maxsteps,
...
)
}

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