From 5ab46d85aa86f912b530813963a072af1acff1d1 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 11 Jun 2025 13:54:54 -0400 Subject: [PATCH 01/69] Initial commit for 'manuscript' branch. --- .github/workflows/draft-pdf.yml | 34 +++++ .gitignore | 1 + paper/Figures/ExponentialModelSimulation.R | 34 +++++ paper/Figures/ExponentialModelSimulation.png | Bin 0 -> 17133 bytes paper/Figures/ModelFiles.png | Bin 0 -> 106230 bytes paper/Figures/ModelFiles.pptx | Bin 0 -> 45202 bytes paper/Figures/ModelObjectFigure.png | Bin 0 -> 201381 bytes paper/Figures/ModelObjectFigure.pptx | Bin 0 -> 55799 bytes paper/Figures/ModelObjectFigure_old.png | Bin 0 -> 197123 bytes .../Figures/ModelSpecificationComponents.png | Bin 0 -> 74675 bytes .../Figures/ModelSpecificationComponents.pptx | Bin 0 -> 41721 bytes .../Figures/ModelSpecificationComponents8.png | Bin 0 -> 16871 bytes .../ModelSpecificationComponents8.pptx | Bin 0 -> 42937 bytes .../ModelSpecificationComponents_Old.png | Bin 0 -> 16075 bytes .../ModelSpecificationComponents_Old.pptx | Bin 0 -> 41869 bytes paper/Figures/PK1EventsSimulation.R | 37 +++++ paper/Figures/PK1EventsSimulation.png | Bin 0 -> 26472 bytes paper/Figures/PK1InputSimulation.R | 42 ++++++ paper/Figures/PK1InputSimulations.png | Bin 0 -> 26784 bytes paper/Figures/PK1Simulation.R | 50 +++++++ paper/Figures/PK1SimulationIV.png | Bin 0 -> 18001 bytes paper/Figures/PK1SimulationOral.png | Bin 0 -> 20326 bytes paper/Figures/PredPreyModelSimulation.R | 35 +++++ paper/Figures/PredPreyModelSimulation.png | Bin 0 -> 28167 bytes .../PredPreyModelSimulationPhasePlot.png | Bin 0 -> 31391 bytes paper/Figures/pk1.png | Bin 0 -> 45756 bytes paper/Figures/pk1.pptx | Bin 0 -> 43610 bytes paper/paper.bib | 137 ++++++++++++++++++ paper/paper.md | 108 ++++++++++++++ 29 files changed, 478 insertions(+) create mode 100644 .github/workflows/draft-pdf.yml create mode 100644 paper/Figures/ExponentialModelSimulation.R create mode 100644 paper/Figures/ExponentialModelSimulation.png create mode 100644 paper/Figures/ModelFiles.png create mode 100644 paper/Figures/ModelFiles.pptx create mode 100644 paper/Figures/ModelObjectFigure.png create mode 100644 paper/Figures/ModelObjectFigure.pptx create mode 100644 paper/Figures/ModelObjectFigure_old.png create mode 100644 paper/Figures/ModelSpecificationComponents.png create mode 100644 paper/Figures/ModelSpecificationComponents.pptx create mode 100644 paper/Figures/ModelSpecificationComponents8.png create mode 100644 paper/Figures/ModelSpecificationComponents8.pptx create mode 100644 paper/Figures/ModelSpecificationComponents_Old.png create mode 100644 paper/Figures/ModelSpecificationComponents_Old.pptx create mode 100644 paper/Figures/PK1EventsSimulation.R create mode 100644 paper/Figures/PK1EventsSimulation.png create mode 100644 paper/Figures/PK1InputSimulation.R create mode 100644 paper/Figures/PK1InputSimulations.png create mode 100644 paper/Figures/PK1Simulation.R create mode 100644 paper/Figures/PK1SimulationIV.png create mode 100644 paper/Figures/PK1SimulationOral.png create mode 100644 paper/Figures/PredPreyModelSimulation.R create mode 100644 paper/Figures/PredPreyModelSimulation.png create mode 100644 paper/Figures/PredPreyModelSimulationPhasePlot.png create mode 100644 paper/Figures/pk1.png create mode 100644 paper/Figures/pk1.pptx create mode 100644 paper/paper.bib create mode 100644 paper/paper.md diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml new file mode 100644 index 0000000..23e44c6 --- /dev/null +++ b/.github/workflows/draft-pdf.yml @@ -0,0 +1,34 @@ +name: Draft PDF +on: + push: + paths: + - paper/** + - .github/workflows/draft-pdf.yml + +jobs: + paper: + runs-on: ubuntu-latest + name: Paper Draft + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: paper/paper.md + - name: Upload + uses: actions/upload-artifact@v4 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: paper/paper.pdf + - name: Commit PDF to repository + uses: EndBug/add-and-commit@v9 + with: + message: '(auto) Paper PDF Draft' + # This should be the path to the paper within your repo. + add: 'paper/paper.pdf' \ No newline at end of file diff --git a/.gitignore b/.gitignore index d2e951f..60cda55 100644 --- a/.gitignore +++ b/.gitignore @@ -20,3 +20,4 @@ tests/data/*.o /docs/ /inst/doc /Meta/ +/paper/Figures/.Rhistory diff --git a/paper/Figures/ExponentialModelSimulation.R b/paper/Figures/ExponentialModelSimulation.R new file mode 100644 index 0000000..d912610 --- /dev/null +++ b/paper/Figures/ExponentialModelSimulation.R @@ -0,0 +1,34 @@ +library(MCSimMod) + +# Get the full name of the package directory that contains the example MCSim +# model specification file. +mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") + +# Create a model object using the example MCSim model specification file +# "exponential.model" included in the MCSimMod package. +exp_mod_name <- file.path(mod_path, "exponential") +exp_mod <- createModel(exp_mod_name) + +# Load the model. +exp_mod$loadModel() + +# Change the values of the model parameters from their default values: set the +# initial amount (A0) to 100 and the exponential rate (r) to -0.5. +exp_mod$updateParms(c(A0 = 100, r = -0.5)) + +# Update the initial value(s) of the state variable(s) based on the updated +# parameter value(s). +exp_mod$updateY0() + +# Define output times for simulation. +times <- seq(from = 0, to = 20, by = 0.1) + +# Run simulation. +out <- exp_mod$runModel(times) + +# Plot simulation results. +file_name = "ExponentialModelSimulation.png" +png(file_name, units="in", width=6, height=4, res=300) +plot(out[, "time"], out[, "A"], type = "l", lty = 1, lwd = 2, xlab = "Time", + ylab = "Amount") +dev.off() \ No newline at end of file diff --git a/paper/Figures/ExponentialModelSimulation.png 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Woodrow Setzer}, + journal = {Journal of Statistical Software}, + volume = {33}, + number = {9}, + pages = {1--25}, + year = {2010}, + doi = {10.18637/jss.v033.i09}, + } + +@manual{deSolve_documentation, + title = {deSolve: Solvers for Initial Value Problems of Differential Equations}, + author = {Karline Soetaert and Thomas Petzoldt and R. Woodrow Setzer and Peter N. Brown and George D. Byrne and Ernst Hairer and Alan C. Hindmarsh and Cleve Moler and Linda R. Petzold and Youcef Saad and Clement W. Ulrich}, + year = {2023}, + note = {R package version 1.40}, + url = {https://cran.r-project.org/web/packages/deSolve/deSolve.pdf}, +} + +@manual{mrgsolve, + title = {mrgsolve: Simulate from ODE-Based Models}, + author = {Kyle T Baron}, + year = {2024}, + note = {R package version 1.5.2}, + url = {https://CRAN.R-project.org/package=mrgsolve}, + } + +@article{MCSim, + title = {GNU MCSim: Bayesian Statistical Inference for SBML-Coded Systems Biology Models}, + author = {Frederic Y. Bois}, + journal = {Bioinformatics}, + volume = {25}, + pages = {1453--1454}, + year = {2009}, + doi = {10.1093/bioinformatics/btp162}, +} + +@misc{MCSim_webpage, + author = {Frederic Y. Bois}, + year = {2024}, + title = {GNU MCSim}, + howpublished ={\url{https://www.gnu.org/software/mcsim/}}, + note = {Accessed: 2025-01-23}, +} + +@article{Pearce2017_httk, + title={httk: R Package for High-Throughput Toxicokinetics}, + volume={79}, + doi={10.18637/jss.v079.i04}, + number={4}, + journal={Journal of Statistical Software}, + author={Pearce, Robert G. and Setzer, R. Woodrow and Strope, Cory L. and Sipes, Nisha S. and Wambaugh, John F.}, + year={2017}, + pages={1–-26} +} + +@article{Kapraun2020_naphthalene, + author = {Kapraun, Dustin F and Schlosser, Paul M and Nylander-French, Leena A and Kim, David and Yost, Erin E and Druwe, Ingrid L}, + title = {A Physiologically Based Pharmacokinetic Model for Naphthalene With Inhalation and Skin Routes of Exposure}, + journal = {Toxicological Sciences}, + volume = {177}, + number = {2}, + pages = {377--391}, + year = {2020}, + month = {07}, + doi = {10.1093/toxsci/kfaa117}, +} + +@article{Clewell2019_chloroprene, + author = {Harvey J. Clewell and Jerry L. Campbell and Cynthia Van Landingham and Allison Franzen and Miyoung Yoon and Darol E. Dodd and Melvin E. Andersen and P. Robinan Gentry}, + title = {Incorporation of in vitro metabolism data and physiologically based pharmacokinetic modeling in a risk assessment for chloroprene}, + journal = {Inhalation Toxicology}, + volume = {31}, + number = {13-14}, + pages = {468--483}, + year = {2019}, + publisher = {Taylor \& Francis}, + doi = {10.1080/08958378.2020.1715513}, +} + +@article{Campbell2023_chloroprene, + author={Campbell, J. L. and Clewell, H. J. and Van Landingham, C. and Gentry, P. R. and Andersen, M. E.}, + title={Using available in vitro metabolite identification and time course kinetics for beta-chloroprene and its metabolite, (1-chloroethenyl) oxirane, to include reactive oxidative metabolites and glutathione depletion in a PBPK model for beta-chloroprene}, + journal={Frontiers in Pharmacology}, + volume={14}, + year={2023}, + doi={10.3389/fphar.2023.1223808}, +} + +@article{Bernstein2021_template, + author = {Bernstein, Amanda S and Kapraun, Dustin F and Schlosser, Paul M}, + title = {A Model Template Approach for Rapid Evaluation and Application of Physiologically Based Pharmacokinetic Models for Use in Human Health Risk Assessments: A Case Study on Per- and Polyfluoroalkyl Substances}, + journal = {Toxicological Sciences}, + volume = {182}, + number = {2}, + pages = {215--228}, + year = {2021}, + month = {06}, + doi = {10.1093/toxsci/kfab063}, +} + +@book{Lotka2025, + author={Lotka, A. J.}, + title={Elements of Physical Biology}, + year={1925}, + publisher={Williams and Wilkins}, + address={Baltimore}, +} + +@article{Volterra1926, + author={Volterra, V.}, + title={Fluctuations in the Abundance of a Species considered Mathematically}, + journal = {Nature}, + volume = {118}, + pages = {558--560}, + year = {1926}, + doi = {10.1038/118558a0}, +} + +@book{Bourne1995, + author={Bourne, David W. A.}, + title={Mathematical Modeling of Pharmacokinetic Data}, + year={1995}, + publisher={CRC Press}, + address={Boca Raton, Florida}, +} + + \ No newline at end of file diff --git a/paper/paper.md b/paper/paper.md new file mode 100644 index 0000000..8c26772 --- /dev/null +++ b/paper/paper.md @@ -0,0 +1,108 @@ +--- +title: 'MCSimMod: An R Package for Working with Ordinary Differential Equation Models Encoded in the MCSim Model Specification Language' +tags: + - R + - MCSim + - ordinary differential equations + - mathematical models + - initial value problems +authors: + - name: Dustin F. Kapraun + orcid: 0000-0001-5570-6383 + corresponding: true (This is how to denote the corresponding author) + affiliation: 1 + - name: Todd J. Zurlinden + orcid: 0000-0003-1372-3913 + affiliation: 1 + - name: Ryan D. Friese + orcid: 0000-0002-4121-2195 + affiliation: 2 + - name: Andrew J. Shapiro + orcid: 0000-0002-5233-8092 + affiliation: 1 +affiliations: + - name: U.S. Environmental Protection Agency, U.S.A. + index: 1 + - name: Pacific Northwest National Laboratory, U.S.A. + index: 2 +date: 11 June 2025 +bibliography: paper.bib +--- + +# Summary + +Many physical and biological phenomena can be described using mathematical models based on ordinary differential equations (ODEs). In such a model, an ODE describes how a "state variable" changes (quantitatively) with respect to an independent variable (e.g., time or position). In general, a model can include several state variables, each with its own ODE, so the model can be expressed as a system of ODEs. Thus, if $y$ is a vector of $n$ state variables, an ODE model that describes the state of the system at $t$ (i.e., at a specific time or value of the independent variable) can be expressed as +\begin{equation} \label{eq:ode_general} + \frac{\textrm{d}}{\textrm{d}t} y(t) = f(y(t), \theta, t), +\end{equation} +where $f$ is a vector-valued function (of dimension $n$) and $\theta$ is a vector of parameters (i.e., constants or variables other than the state variables and the independent variable). + +In order to obtain a specific solution for a system of ODEs, one must know the initial state of the system, +\begin{equation} \label{eq:ic_general} + y_0 = y(t_0), +\end{equation} +where $t_0$ is the inital value of the independent variable. Equation \autoref{eq:ic_general} is often described as a statement of the "initial conditions" of the system, and solving a system of ODEs subject to such initial conditions is called solving an initial value problem (IVP). + +For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than \proglang{R} code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. + +# Statement of need + +Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE models that describe absorption, distribution, metabolism, and excretion of a substance by a biological organism, are frequently used to inform human health risk assessments for environmental chemicals and the development of pharmaceuticals. For many years, the programming language ACSL and the associated programming environment acslX were the tools of choice for many scientists and researchers that work with PBPK models, but in 2015, the company that maintained acslX announced that it would no longer support or sell the acslX software. Prior to the decline of acslX, some PBPK modelers used the free and open-source software tools R and MCSim MCSim (usually separately) to perform computational modeling work, but once acslX became unavailable, many PBPK modelers began using R and MCSim together to implement PBPK models. (See, for example, PBPK models published by @Pearce2017_httk; @Bernstein2021_template; and @Campbell2023_chloroprene.) R and MCSim each have benefits and drawbacks when it comes to working with ODE models. R is a flexible and popular programming language and environment for analyzing data and generating graphics. However, because R is in an interpreted language, R statements must be translated into machine instructions each time they are executed on a computer. Consequently, complex calculations (such as those associated with PBPK model simulations) encoded in R are generally performed relatively slowly. MCSim is a more specialized software tool designed for implementing and calibrating mathematical models -- it is not a general purpose programming tool like R. However, MCSim takes advantage of compiled languages (as acslX did) to perform model simulations quickly, making it an appealing choice when one needs to perform many simulations, as is typically the case for Monte Carlo (MC) analyses and Markov chain Monte Carlo (MCMC) parameter estimation. One can leverage the strengths of both R and MCSim by defining an ODE model in the relatively simple MCSim model specification language, translating the model to C using an MCSim utility (called "mod"), compiling the C model to obtain machine code, and then performing model simulations rapidly and easily by writing R scripts that make use of the compiled code through the `deSolve` package. Unfortunately, installing R, MCSim, and other required software and ensuring that they work together properly can be challenging and has presented obstacles for many in the PBPK modeling community. We developed the R package `MCSimMod` as an easy-to install, user-friendly software tool that takes advantage of the flexibility of R and the computational speed of MCSim to meet the needs of PBPK modelers (especially those already familiar with MCSim), but MCSimMod can be used to solve any IVP and it is therefore a valuable resource for anyone seeking to work with ODE models in R. + +# Package description + +## Overview + +The `MCSimMod` package facilitates ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. + +We designed `MCSimMod` using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the MCSimMod package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in \autoref{fig:model_object}, a `Model` object has both attributes (i.e., things the object "knows"" about itself) and methods (i.e., things the object can "do"). `Model` attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). `Model` methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. + +![MCSimMod `Model` object schema.\label{fig:model_object}](./Figures/ModelObjectFigure.png) + + +# Mathematics + +Single dollars ($) are required for inline mathematics e.g. $f(x) = e^{\pi/x}$ + +Double dollars make self-standing equations: + +$$\Theta(x) = \left\{\begin{array}{l} +0\textrm{ if } x < 0\cr +1\textrm{ else} +\end{array}\right.$$ + +You can also use plain \LaTeX for equations +\begin{equation}\label{eq:fourier} +\hat f(\omega) = \int_{-\infty}^{\infty} f(x) e^{i\omega x} dx +\end{equation} +and refer to \autoref{eq:fourier} from text. + +# Citations + +Citations to entries in paper.bib should be in +[rMarkdown](http://rmarkdown.rstudio.com/authoring_bibliographies_and_citations.html) +format. + +If you want to cite a software repository URL (e.g. something on GitHub without a preferred +citation) then you can do it with the example BibTeX entry below for @fidgit. + +For a quick reference, the following citation commands can be used: +- `@author:2001` -> "Author et al. (2001)" +- `[@author:2001]` -> "(Author et al., 2001)" +- `[@author1:2001; @author2:2001]` -> "(Author1 et al., 2001; Author2 et al., 2002)" + +# Figures + +Figures can be included like this: +![Caption for example figure.\label{fig:example}](figure.png) +and referenced from text using \autoref{fig:example}. + +Figure sizes can be customized by adding an optional second parameter: +![Caption for example figure.](figure.png){ width=20% } + +# Acknowledgements + +We acknowledge contributions from Brigitta Sipocz, Syrtis Major, and Semyeong +Oh, and support from Kathryn Johnston during the genesis of this project. + +# References \ No newline at end of file From cfcd353d493f6ee050a5fd21c1ec3493c4133b63 Mon Sep 17 00:00:00 2001 From: Andy Shapiro Date: Wed, 11 Jun 2025 14:54:31 -0400 Subject: [PATCH 02/69] Update draft-pdf.yml --- .github/workflows/draft-pdf.yml | 39 +++++++++++++++++---------------- 1 file changed, 20 insertions(+), 19 deletions(-) diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml index 23e44c6..0e98a39 100644 --- a/.github/workflows/draft-pdf.yml +++ b/.github/workflows/draft-pdf.yml @@ -1,34 +1,35 @@ name: Draft PDF + on: push: paths: - - paper/** - - .github/workflows/draft-pdf.yml + - paper/** + - .github/workflows/draft-pdf.yml jobs: paper: runs-on: ubuntu-latest name: Paper Draft steps: - - name: Checkout - uses: actions/checkout@v4 - - name: Build draft PDF - uses: openjournals/openjournals-draft-action@master - with: - journal: joss - # This should be the path to the paper within your repo. - paper-path: paper/paper.md - - name: Upload - uses: actions/upload-artifact@v4 - with: - name: paper - # This is the output path where Pandoc will write the compiled - # PDF. Note, this should be the same directory as the input - # paper.md - path: paper/paper.pdf + - name: Checkout + uses: actions/checkout@v4 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: paper/paper.md + - name: Upload + uses: actions/upload-artifact@v4 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: paper/paper.pdf - name: Commit PDF to repository uses: EndBug/add-and-commit@v9 with: message: '(auto) Paper PDF Draft' # This should be the path to the paper within your repo. - add: 'paper/paper.pdf' \ No newline at end of file + add: 'paper/paper.pdf' From b2bb1b262913c2041c5cdc8af3c4e793b22a5fab Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 11 Jun 2025 15:43:09 -0400 Subject: [PATCH 03/69] Updated 'paper.md'. --- paper/paper.md | 32 ++++---------------------------- 1 file changed, 4 insertions(+), 28 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index 8c26772..e9bed30 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -43,7 +43,7 @@ In order to obtain a specific solution for a system of ODEs, one must know the i \end{equation} where $t_0$ is the inital value of the independent variable. Equation \autoref{eq:ic_general} is often described as a statement of the "initial conditions" of the system, and solving a system of ODEs subject to such initial conditions is called solving an initial value problem (IVP). -For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than \proglang{R} code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. +For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. # Statement of need @@ -55,9 +55,9 @@ Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE mo The `MCSimMod` package facilitates ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. -We designed `MCSimMod` using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the MCSimMod package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in \autoref{fig:model_object}, a `Model` object has both attributes (i.e., things the object "knows"" about itself) and methods (i.e., things the object can "do"). `Model` attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). `Model` methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. +We designed `MCSimMod` using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the MCSimMod package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in \autoref{fig:model_object}, a `Model` object has both attributes (i.e., things the object "knows" about itself) and methods (i.e., things the object can "do"). `Model` attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). `Model` methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. -![MCSimMod `Model` object schema.\label{fig:model_object}](./Figures/ModelObjectFigure.png) +![MCSimMod `Model` object schema.\label{fig:model_object}](./Figures/ModelObjectFigure.png){width=50%} # Mathematics @@ -77,32 +77,8 @@ You can also use plain \LaTeX for equations \end{equation} and refer to \autoref{eq:fourier} from text. -# Citations - -Citations to entries in paper.bib should be in -[rMarkdown](http://rmarkdown.rstudio.com/authoring_bibliographies_and_citations.html) -format. - -If you want to cite a software repository URL (e.g. something on GitHub without a preferred -citation) then you can do it with the example BibTeX entry below for @fidgit. - -For a quick reference, the following citation commands can be used: -- `@author:2001` -> "Author et al. (2001)" -- `[@author:2001]` -> "(Author et al., 2001)" -- `[@author1:2001; @author2:2001]` -> "(Author1 et al., 2001; Author2 et al., 2002)" - -# Figures - -Figures can be included like this: -![Caption for example figure.\label{fig:example}](figure.png) -and referenced from text using \autoref{fig:example}. - -Figure sizes can be customized by adding an optional second parameter: -![Caption for example figure.](figure.png){ width=20% } - # Acknowledgements -We acknowledge contributions from Brigitta Sipocz, Syrtis Major, and Semyeong -Oh, and support from Kathryn Johnston during the genesis of this project. +We acknowledge contributions from ... # References \ No newline at end of file From 058f55b008c857269d612f0270b9982fc0274826 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Wed, 11 Jun 2025 19:44:05 +0000 Subject: [PATCH 04/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 0 -> 384019 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 paper/paper.pdf diff 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\int_{-\infty}^{\infty} f(x) e^{i\omega x} dx -\end{equation} -and refer to \autoref{eq:fourier} from text. - # Acknowledgements -We acknowledge contributions from ... +The authors would like to acknowledge Dr. Celia Schacht and Dr. Caroline Ring for reviewing a preliminary draft of this manuscript and providing helpful suggestions for improvement. # References \ No newline at end of file From fe0ba43f8fc6a5aeb1e87b69c846a8163f3a22d2 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Wed, 11 Jun 2025 19:54:40 +0000 Subject: [PATCH 06/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 384019 -> 378804 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index c8067fcdd56b617a1de6d35e11a676116cd450a6..25faaff2eb7a2188e87419053369d544fe9da485 100644 GIT binary patch delta 25486 zcmZs>1y~%*)-@bta0%}2J`96fu;A_v!QEXZxNCq3?(Xi8KycUKPLLqM5+uM+&N=tH z_xq~VG2$q-suSTtex-cMoSpL6q4DetekQeHV3c!U7 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zk(+t8GDddKG(Now6U9KSO|JIxUK(Vgh>TtDq0bfLdd+u}~?tUM7Ld2x4ROvEaA% zDh2wNjlJ&(_)YV57K~)%jf%a%D5jicK~YON-=@m_=ciysjrf^(9B`NCI>Lwau~unK zWaAn~b*?3ZV$Roe?Cy&0GB(k%^)BDv{a||Bb|AtD2VzyedXFG=nJJTj{i8B06?*y` zC66U{-){2Uv%mw|b_U!^+kVmICxit< Zb1iV>Ab=E=kCTI!4f)L*DP?Ko{{z>4kWT;r From bf1e1b62c6d53614a29a3c5d5015d03449335faf Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 11 Jun 2025 16:18:00 -0400 Subject: [PATCH 07/69] Updated 'paper.md'. --- paper/paper.md | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index eccb251..c13e093 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -41,7 +41,7 @@ In order to obtain a specific solution for a system of ODEs, one must know the i \begin{equation} \label{eq:ic_general} y_0 = y(t_0), \end{equation} -where $t_0$ is the inital value of the independent variable. Equation \autoref{eq:ic_general} is often described as a statement of the "initial conditions" of the system, and solving a system of ODEs subject to such initial conditions is called solving an initial value problem (IVP). +where $t_0$ is the inital value of the independent variable. \autoref{eq:ic_general} is often described as a statement of the "initial conditions" of the system, and solving a system of ODEs subject to such initial conditions is called solving an initial value problem (IVP). For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. @@ -51,8 +51,6 @@ Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE mo # Package description -## Overview - The `MCSimMod` package facilitates ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. We designed `MCSimMod` using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the MCSimMod package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in \autoref{fig:model_object}, a `Model` object has both attributes (i.e., things the object "knows" about itself) and methods (i.e., things the object can "do"). `Model` attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). `Model` methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. 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object-oriented programming paradigm, in which The authors would like to acknowledge Dr. Celia Schacht and Dr. Caroline Ring for reviewing a preliminary draft of this manuscript and providing helpful suggestions for improvement. +# Disclaimer + +The views expressed in this manuscript are those of the authors and do not necessarily represent the views or policies of the U.S. Environmental Protection Agency. + # References \ No newline at end of file From 106e3e676c1dafc68c71bdc1905876600ae44a34 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Wed, 11 Jun 2025 20:32:18 +0000 Subject: [PATCH 10/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 378572 -> 379351 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index 35255a952e3ad7a9bb69968a821052e4710b7a54..26569b0045698d5cd25d6a5cba20d23d7f77a915 100644 GIT binary patch delta 10981 zcmajEcU)6V^FC~V0|Fwww+K>|kRE~v(xgc5y@w*bccOp=Q2_yih#(!L*N8L$5kXOD 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z2*{;Pf%Mh1TYsom3rykJKJ$Gz*|u;)-%ow9PH~1DZTX=9pw@r&fIC|HV%o_4F!2db z5(DDG(7=!IU*S6mm)^WwW}#N?+KnNRuvU2WSbE2_b>YS{+v}Obqsnf~x|TEi(=_)6 zLMf8&j1CHjFWLEw4w|=NjM+aH1l|I*4_@TaIkNngBhgc!xwNuPBDl;~XCf4$*0RSL z-Q3ID-xC11vk2`|l4$dGL?!pc0dwJpB^bqGSN}_6> zPF^_b{Pj~*?d*tsO->F8fy2RaFlD5oyu5@21ObLCLKPJi6~vWbU}c2#|A&PD$Aii4 z1g_vCp%__KfC0@j)T@!C$JDvI-`5AJiAhUOd{&g~6eQT&w~?1pU{&$pjjFmpv6d~^ zs)*4enT5<85S~&L>(ryYM5`}s4h&xTB1&S;FeP6&cUb*>=US^D)%JeNw$J=-;u-D7F+oyzCX-ze>E<* zKRhIreBTa_{Qd!Rry5~bF3JJUN@G(>H{0v( zcl&i60{2wV6DHJdcI+c>q;G^b4^TDsZLQp=v&bc_Re)_&Ot{}R^$4T70dCwoHQ9)` zK0q>U8>9Vev~Fxe=*RJeaB7K|{*QFSyrxH`0#ao?Glqza-kBqA^`8-+J>N+w*~=y! zK772MXRo*+!`*NZEKG%FAYNSPVjaw4P?33%jr4h`p_5s>P}R!VtmcDMII#R$aKzvG z?z`ULsg~u@m9n9$GBIv(?Xq!odi+Eg@80rWY0np(i&jxu7&U;r%U_+o;-?%td(YY4 f-BeS%9-XUfnS&|o1~|yY#NlFOJUmJ|%4Gi!oUR%I From 0fae774e0f3e6a29e3a745e936225cef51085717 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 11 Jun 2025 17:14:52 -0400 Subject: [PATCH 11/69] Updated 'paper.md'. --- paper/paper.md | 10 ++-------- 1 file changed, 2 insertions(+), 8 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index 5e2ee87..ea375b8 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -45,18 +45,12 @@ where $t_0$ is the inital value of the independent variable. \autoref{eq:ic_gene For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. +The `MCSimMod` package facilitates ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. + # Statement of need Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE models that describe absorption, distribution, metabolism, and excretion of a substance by a biological organism, are frequently used to inform human health risk assessments for environmental chemicals and the development of pharmaceuticals. For many years, the programming language ACSL and the associated programming environment acslX were the tools of choice for many scientists and researchers that work with PBPK models, but in 2015, the company that maintained acslX announced that it would no longer support or sell the acslX software. Prior to the decline of acslX, some PBPK modelers used the free and open-source software tools R and MCSim MCSim (usually separately) to perform computational modeling work, but once acslX became unavailable, many PBPK modelers began using R and MCSim together to implement PBPK models. (See, for example, PBPK models published by @Pearce2017_httk; @Bernstein2021_template; and @Campbell2023_chloroprene.) R and MCSim each have benefits and drawbacks when it comes to working with ODE models. R is a flexible and popular programming language and environment for analyzing data and generating graphics. However, because R is in an interpreted language, R statements must be translated into machine instructions each time they are executed on a computer. Consequently, complex calculations (such as those associated with PBPK model simulations) encoded in R are generally performed relatively slowly. MCSim is a more specialized software tool designed for implementing and calibrating mathematical models -- it is not a general purpose programming tool like R. However, MCSim takes advantage of compiled languages (as acslX did) to perform model simulations quickly, making it an appealing choice when one needs to perform many simulations, as is typically the case for Monte Carlo (MC) analyses and Markov chain Monte Carlo (MCMC) parameter estimation. One can leverage the strengths of both R and MCSim by defining an ODE model in the relatively simple MCSim model specification language, translating the model to C using an MCSim utility (called "mod"), compiling the C model to obtain machine code, and then performing model simulations rapidly and easily by writing R scripts that make use of the compiled code through the `deSolve` package. Unfortunately, installing R, MCSim, and other required software and ensuring that they work together properly can be challenging and has presented obstacles for many in the PBPK modeling community. We developed the R package `MCSimMod` as an easy-to install, user-friendly software tool that takes advantage of the flexibility of R and the computational speed of MCSim to meet the needs of PBPK modelers (especially those already familiar with MCSim), but MCSimMod can be used to solve any IVP and it is therefore a valuable resource for anyone seeking to work with ODE models in R. -# Package description - -The `MCSimMod` package facilitates ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. - -We designed `MCSimMod` using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the MCSimMod package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in \autoref{fig:model_object}, a `Model` object has both attributes (i.e., things the object "knows" about itself) and methods (i.e., things the object can "do"). `Model` attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). `Model` methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. - -![MCSimMod `Model` object schema.\label{fig:model_object}](./Figures/ModelObjectFigure.png){width=50%} - # Acknowledgements The authors would like to acknowledge Dr. Celia Schacht and Dr. Caroline Ring for reviewing a preliminary draft of this manuscript and providing helpful suggestions for improvement. 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'paper.md'. --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index ea375b8..9d8514a 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -45,7 +45,7 @@ where $t_0$ is the inital value of the independent variable. \autoref{eq:ic_gene For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. -The `MCSimMod` package facilitates ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. +We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. # Statement of need From 160093eb46b7ce684f786768a493aaf5ca4839b9 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Wed, 11 Jun 2025 21:53:25 +0000 Subject: [PATCH 14/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 221195 -> 221181 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index 7126307a644957e45e9b76bd93cec27e8a5a3aaf..c6bb7e9d06f5b8e1fe1db5d2cf55c489e8a1a248 100644 GIT binary patch delta 15413 zcma*OWn3Ie>?m4xarYvHF2#$xQ{3H3ad&rLw7AOxrMOevwK&Dy-QC?E=k(n7{`cN5 z@5BBknIx0UB$LU`?1s0aJpV?ixIu*Cgj7lZDWTaJ*_a?%Cjjhtb|h3Vny)?7YEkTp zYLhQ5L92%#W%w=l!q_XP&(k} zn*w>`XUTc0?6Cc-!!PV$sE6y_ecSicweb^pcT;EY*P1==AIrh_6z{Pf@0@LIehVP| zdfH7)A~LZIygA>}!q({vi%*EFZA5%b{Ybrgi3SllQ+X-?-xtZ9zM_zxM7qmM2GbxS 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Statistical Computing}, + address = {Vienna, Austria}, + year = {2024}, + url = {https://www.R-project.org/}, +} @article{deSolve, - title = {Solving Differential Equations in {R}: Package de{S}olve}, - author = {Karline Soetaert and Thomas Petzoldt and R. Woodrow Setzer}, - journal = {Journal of Statistical Software}, - volume = {33}, - number = {9}, - pages = {1--25}, - year = {2010}, - doi = {10.18637/jss.v033.i09}, - } + title = {Solving Differential Equations in {R}: Package de{S}olve}, + author = {Karline Soetaert and Thomas Petzoldt and R. Woodrow Setzer}, + journal = {Journal of Statistical Software}, + volume = {33}, + number = {9}, + pages = {1--25}, + year = {2010}, + doi = {10.18637/jss.v033.i09}, +} @manual{deSolve_documentation, - title = {deSolve: Solvers for Initial Value Problems of Differential Equations}, - author = {Karline Soetaert and Thomas Petzoldt and R. Woodrow Setzer and Peter N. Brown and George D. Byrne and Ernst Hairer and Alan C. Hindmarsh and Cleve Moler and Linda R. Petzold and Youcef Saad and Clement W. Ulrich}, - year = {2023}, - note = {R package version 1.40}, - url = {https://cran.r-project.org/web/packages/deSolve/deSolve.pdf}, + title = {deSolve: Solvers for Initial Value Problems of Differential Equations}, + author = {Karline Soetaert and Thomas Petzoldt and R. Woodrow Setzer and Peter N. Brown and George D. Byrne and Ernst Hairer and Alan C. Hindmarsh and Cleve Moler and Linda R. Petzold and Youcef Saad and Clement W. Ulrich}, + year = {2023}, + note = {R package version 1.40}, + url = {https://cran.r-project.org/web/packages/deSolve/deSolve.pdf}, } @manual{mrgsolve, - title = {mrgsolve: Simulate from ODE-Based Models}, - author = {Kyle T Baron}, - year = {2024}, - note = {R package version 1.5.2}, - url = {https://CRAN.R-project.org/package=mrgsolve}, - } + title = {mrgsolve: Simulate from ODE-Based Models}, + author = {Kyle T Baron}, + year = {2024}, + note = {R package version 1.5.2}, + url = {https://CRAN.R-project.org/package=mrgsolve}, + doi = {10.32614/cran.package.mrgsolve}, +} @article{MCSim, - title = {GNU MCSim: Bayesian Statistical Inference for SBML-Coded Systems Biology Models}, - author = {Frederic Y. Bois}, - journal = {Bioinformatics}, - volume = {25}, - pages = {1453--1454}, - year = {2009}, - doi = {10.1093/bioinformatics/btp162}, + title = {GNU MCSim: Bayesian Statistical Inference for SBML-Coded Systems Biology Models}, + author = {Frederic Y. Bois}, + journal = {Bioinformatics}, + volume = {25}, + pages = {1453--1454}, + year = {2009}, + doi = {10.1093/bioinformatics/btp162}, } @misc{MCSim_webpage, @@ -114,6 +115,7 @@ @book{Lotka2025 year={1925}, publisher={Williams and Wilkins}, address={Baltimore}, + doi = {10.1038/116461b0} } @article{Volterra1926, From 68ea2781f12e9ca54a8f42abec294b38f9e76ce4 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Mon, 16 Jun 2025 18:11:39 +0000 Subject: [PATCH 16/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 221181 -> 221110 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index c6bb7e9d06f5b8e1fe1db5d2cf55c489e8a1a248..22f5257f5693beecd11918cc716e083aa3737b81 100644 GIT binary patch delta 10850 zcmajERa6{Y(5@Mp1h)itcXvzhZrt771C2X05Zv9}-Q6L0kj7m?aCeva&di*({<%4G zx1Xx_t*hE=?W+COi`vqQ>fZztQi#N(#?B|e&Mv^g(;8O@6AbttfmG5G7>@tRx+O4N z|ASl8OJML|sJM7|xw&{uxtMu4*w~o4xVcQ3`PsPtLsNckE_O~%PIF_v)`e1-2^d%| 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z{}uwuGlipp;r#FMBb!rJNYf-7zJ7$NWheX-5aQD_5=s~1D{pqjVl%=uP(@^M?dMo+0NvJk|c570ZK` zgnaxHMql+@$PpkzO%UlV3l$7x?`l0fCm4Lm#OUBht6CIbm1UgctCb7a0yryniZ1E9 zkpY5FQdHom1RSpve#Re^QAwPd2;CW2Ckr;*^_xbIW<7g9Wws-O?qdU|@UG}x*G29M z@3-;HCqB}k<)9m=r3#72^BZ&d;>_9D9?{f_FtL;JhH$2^ChCh0_q*IW`_N`WJ#y^K zXXBzjPzx_0X#zM7j^U5-ufxjfG4jGgv{T2${@m307hfotcMTJso{YW;()V!t*QI->-RZxr z(2NuP?#rKGeZGYUJ;}d?P`wj5((z5pXsUg4? zTOb3%AoD$rm45u<@YAkqf<=TN7^m19rd;+z*~7jQiukp~{uGp84o8X1FMvWvC#x=p G@_zszNI44t From cc76d224f29a8230b526f124432c93311a9805ef Mon Sep 17 00:00:00 2001 From: "AA\\tzurlind" Date: Fri, 18 Jul 2025 08:23:04 -0400 Subject: [PATCH 17/69] Add RStudio link to README --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index e351c9e..979f258 100644 --- a/README.md +++ b/README.md @@ -11,6 +11,8 @@ MCSimMod is an R package that facilitates ordinary differential equation (ODE) m Documentation is available at https://usepa.github.io/MCSimMod. +For users new to R, we recommend [RStudio](https://posit.co/download/rstudio-desktop/) to install packages and edit/run scripts. + To work with `MCSimMod`, the package `deSolve` must be installed. ```R install.packages("deSolve") From e37500b8f12db1301c76fef999b37c9a54e132f0 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 18 Jul 2025 17:13:48 -0400 Subject: [PATCH 18/69] Updated and renumbered vignettes. --- vignettes/{quickstart.Rmd => 01_intro.Rmd} | 16 +++++--- vignettes/02_details.Rmd | 19 ++++++++++ ...al_demo.Rmd => 03_model_specification.Rmd} | 37 +++++++++++++++---- ...wt_cool_demo.Rmd => 04_newt_cool_demo.Rmd} | 10 ++--- ...ed_prey_demo.Rmd => 05_pred_prey_demo.Rmd} | 8 ++-- vignettes/{pk1_demo.Rmd => 06_pk1_demo.Rmd} | 12 +++--- .../{inputs_demo.Rmd => 07_inputs_demo.Rmd} | 6 +-- .../{events_demo.Rmd => 08_events_demo.Rmd} | 6 +-- 8 files changed, 80 insertions(+), 34 deletions(-) rename vignettes/{quickstart.Rmd => 01_intro.Rmd} (55%) create mode 100644 vignettes/02_details.Rmd rename vignettes/{exponential_demo.Rmd => 03_model_specification.Rmd} (75%) rename vignettes/{newt_cool_demo.Rmd => 04_newt_cool_demo.Rmd} (91%) rename vignettes/{pred_prey_demo.Rmd => 05_pred_prey_demo.Rmd} (92%) rename vignettes/{pk1_demo.Rmd => 06_pk1_demo.Rmd} (91%) rename vignettes/{inputs_demo.Rmd => 07_inputs_demo.Rmd} (98%) rename vignettes/{events_demo.Rmd => 08_events_demo.Rmd} (98%) diff --git a/vignettes/quickstart.Rmd b/vignettes/01_intro.Rmd similarity index 55% rename from vignettes/quickstart.Rmd rename to vignettes/01_intro.Rmd index 8f3ca0b..4a41a53 100644 --- a/vignettes/quickstart.Rmd +++ b/vignettes/01_intro.Rmd @@ -18,12 +18,14 @@ knitr::opts_chunk$set( ) ``` -The **MCSimMod** package can be used to define ordinary differential equation (ODE) models and solve initial value problems for such models. Models can be specified using text that that is supplied either as a string or in a file. The text is used to create a model object (i.e., an instance of the **MCSimMod** `Model` class). The R commands that follow create a model object corresponding to a simple ODE model given by +The **MCSimMod** package can be used to define ordinary differential equation (ODE) models and solve initial value problems (IVPs) for such models. To define an ODE model, one first creates a "model specification" as a text string or a text file. (More details about the structure of the model specification text are provided in a separate vignette: "Model Specification".) The model specification text can then be used to create a model object (i.e., an instance of the **MCSimMod** `Model` class) via the **MCSimMod** function `createModel()`. + +Consider, for example, a simple ODE model given by \begin{align} \frac{\textrm{d}}{\textrm{d}t}y(t) &= m, \\ - y(0) &= y_0, + y(0) &= y_0. \end{align} -using a string that both provides the ODE for the state variable, $y$, and sets the (default) values of the model parameters to $y_0 = 2$ and $m = 0.5$. (More details about the structure of the model specification text are provided in a separate tutorial.) +We can create a model object corresponding to this ODE model using a text string that both provides the ODE for the state variable, $y$, and sets the (default) values of the model parameters to $y_0 = 2$ and $m = 0.5$. First, we load the **MCSimMod** package as follows. ```{r, results = 'hide', message = FALSE} @@ -50,14 +52,18 @@ Next, we create a `Model` object called `model` using the following command. model <- createModel(mString = mod_string) ``` -Once the model object is created, we can "load" the model (so that it's ready for use in a given R session) and perform a simulation that provides results for the desired output times ($t = 0, 0.1, 0.2, \ldots, 20.0$) using the following commands. +Once the model object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. ```{r, results = 'hide', message = FALSE} model$loadModel() +``` + +Then, we can perform a simulation that provides results for the desired output times ($t = 0, 0.1, 0.2, \ldots, 20.0$) using the following commands. +```{r, results = 'hide', message = FALSE} times <- seq(from = 0, to = 20, by = 0.1) out <- model$runModel(times) ``` -The final command shown above performs a model simulation and stores the simulation results in a "matrix" data structure called `out`. The first five rows of this data structure are shown below. Note that the independent variable, which is $t$ in the case of the linear model we've created here, is always labeled "time" in the output data structure. +The final command shown above performs the model simulation and stores the simulation results in a "matrix" data structure called `out`. The first five rows of this data structure are shown below. Note that the independent variable, which is $t$ in the case of the linear model we've created here, is always labeled "time" in the output data structure. ```{r, echo = FALSE, results = 'asis'} library(knitr) kable(out[1:5, ]) diff --git a/vignettes/02_details.Rmd b/vignettes/02_details.Rmd new file mode 100644 index 0000000..5b4dbc0 --- /dev/null +++ b/vignettes/02_details.Rmd @@ -0,0 +1,19 @@ +--- +title: "(2) MCSimMod Details" +author: "Dustin Kapraun" +date: "`r Sys.Date()`" +output: html_vignette +vignette: > + %\VignetteIndexEntry{(2) MCSimMod Details} + %\VignetteEngine{knitr::rmarkdown} + %\VignetteEncoding{UTF-8} +--- + +```{r setup, include = FALSE} +knitr::opts_chunk$set( + echo = TRUE, + warning = FALSE, + collapse = TRUE, + comment = "#>" +) +``` \ No newline at end of file diff --git a/vignettes/exponential_demo.Rmd b/vignettes/03_model_specification.Rmd similarity index 75% rename from vignettes/exponential_demo.Rmd rename to vignettes/03_model_specification.Rmd index 2141c9a..33b8910 100644 --- a/vignettes/exponential_demo.Rmd +++ b/vignettes/03_model_specification.Rmd @@ -1,10 +1,10 @@ --- -title: "(2) Using Model Specification Files" +title: "(3) Model Specification" author: "Dustin Kapraun" date: "`r Sys.Date()`" output: html_vignette vignette: > - %\VignetteIndexEntry{(2) Using Model Specification Files} + %\VignetteIndexEntry{(3) Model Specification} %\VignetteEngine{knitr::rmarkdown} %\VignetteEncoding{UTF-8} --- @@ -17,6 +17,7 @@ knitr::opts_chunk$set( comment = "#>" ) ``` +When working with **MCSimMod**, one must define an ordinary differential equation (ODE) model using "model specification" text. Such text can be provided as a text (character) string or as a text file. In either case, the text should be formatted according to the rules of the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language. To demonstrate this, we will consider a simple ODE model for exponential growth or decay. ## A Mathematical Model for Exponential Growth or Decay @@ -30,7 +31,11 @@ In order to solve an initial value problem involving an exponential growth or de ## MCSim Model Specification -We will use the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the exponential model. Recall that this model has a single state variable, $A$, and two parameters, $r$ and $A_0$, the latter of which is an initial condition for the state variable. All of these components of the exponential model can be included in a text file that we refer to as an "MCSim model specification file." The complete MCSim model specification file for the exponential model, `exponential.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package. Also, a full description of rules and syntax for MCSim model specification files can be found in Section 5 of the [GNU MCSim User's Manual](https://www.gnu.org/software/mcsim/mcsim.html). +We will use the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the exponential model. Recall that this model has a single state variable, $A$, and two parameters, $r$ and $A_0$, the latter of which is an initial condition for the state variable. All of these components of the exponential model can be included in a text file that we refer to as an "MCSim model specification file." The model specification text should be written using standard C statements, which may include the assignment operator (`=`), arithmetic operators (`+`, `-`, `*`, `/`, and `%`), and various mathematical functions (e.g., `pow`, `exp`, `log`, `sin`, and `cos`). A full description of rules and syntax for MCSim model specification files can be found in Section 5 of the [GNU MCSim User's Manual](https://www.gnu.org/software/mcsim/mcsim.html). + +The complete MCSim model specification file for the exponential model, `exponential.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. Here, we describe the seven essential elements of that file. + +### Element 1: States The first element of the MCSim model specification file is a listing of the state variables in the ordinary differential equation (ODE) model. We use the text symbol `A` to represent the state variable $A$ in the exponential model. ```{verbatim} @@ -41,20 +46,26 @@ States = { ``` Note that the `#` character indicates the start of a comment. That is, any text following the `#` character on any line will be ignored when translating the model specification file into machine language. Note also that the state variables should be provided in a comma-delimited list that begins with `{` and ends with `};` (with a semicolon). -The model specification file can also include a listing of the "output variables" for the model. These are variables for which values can be calculated as analytic functions of state variables, "input variables" (which will be described next), and/or parameters. For the exponential model, we will not include any output variables, so we will use a blank list. (This element of the model specification file could be omitted.) +### Element 2: Outputs + +The model specification file can also include a listing of the "output variables" for the model. These are variables for which values can be calculated as analytic functions of state variables, "input variables" (which will be described next), and/or parameters. For the exponential model, we will not include any output variables, so we will provide a blank list in this case. (This element of the model specification file is optional -- it could be omitted.) ```{verbatim} # OUTPUT VARIABLES for the model (which can be obtained at any point in time # as analytic functions of state variables, input variables, and parameters). Outputs = {}; ``` -Another optional element of the model specification file is a listing of the "input variables" for the model. These variables are independent of other variables and can vary in time. For the exponential model, we will not include any input variables. (This element of the model specification file could be omitted.) +### Element 3: Inputs + +Another optional element of the model specification file is a listing of the "input variables" for the model. These variables are independent of other variables and can vary in time. For the exponential model, we will not include any input variables. (This element of the model specification file is optional -- it could be omitted.) ```{verbatim} # INPUT VARIABLES for the model (which are independent of other variables, and # which may vary in time). Inputs = {}; ``` +### Element 4: Parameters + The next element of the model specification file allows one to name the parameters and to provide default values for those parameters. (Note that the parameter values to be used for specific model simulations can be changed without editing the model specification file.) Recall that the parameters for the exponential model are $A_0$ and $r$, for which we use the text symbols `A0` and `r`, respectively. ```{verbatim} # PARAMETERS for the model (which are independent of time). @@ -62,6 +73,8 @@ A0 = 0; # Initial amount. r = 0; # Exponential rate of change (time^-1). ``` +### Element 5: Initialize Section + The "Initialize" section is the next element of the model specification file. In this section, the values of any static parameters that need to be calculated (e.g., based on the values of other parameters) can be determined and initial values of the state variables can be provided. Note that this section begins with `Initialize {` and ends with `}` (with no semicolon). ```{verbatim} # MODEL INITIALIZATION section. @@ -71,7 +84,9 @@ Initialize { } ``` -Finally, we have the "Dynamics" section. In this section of the model specification file, the state equations (ODEs) for all state variables should be provided. This section begins with `Dynamics {` and ends with `}` (with no semicolon). For each state variable in the model, the state equation should be provided using `dt` followed by the text symbol for the state variable in parentheses, the `=` symbol, and then a mathematical expression that represents the time rate of change of the state variable. +### Element 6: Dynamics Section + +Next, we have the "Dynamics" section. In this section of the model specification file, the state equations (ODEs) for all state variables should be provided. This section begins with `Dynamics {` and ends with `}` (with no semicolon). For each state variable in the model, the state equation should be provided using `dt` followed by the text symbol for the state variable in parentheses, the `=` symbol, and then a mathematical expression that represents the time rate of change of the state variable. ```{verbatim} # DYNAMICS section. Dynamics { @@ -80,9 +95,15 @@ Dynamics { } ``` +### Element 7: End Keyword +The final element of the model specification file is the "End" keyword (which is followed by a period). +```{verbatim} +End. +``` + ## Building the Model -Next, we will use the **MCSimMod** package to define the ODE model and solve an initial value problem. Solving an initial value problem is synonymous with "performing a simulation" with the model. +Next, we will use the **MCSimMod** package to define the exponential ODE model and solve an initial value problem. Solving an initial value problem is synonymous with "performing a simulation" with the model. First, we load the **MCSimMod** package as follows. ```{r, results = 'hide', message = FALSE} @@ -120,7 +141,7 @@ exp_mod$updateParms(c(A0 = 100, r = -0.5)) exp_mod$updateY0() ``` -Note that executing the command `exp_mod$updateParms(c(A0=100, r=-0.5))` updated the parameter values (replacing the default values that were provided in the model specification file) and that executing the command `exp_mod$updateY0()` updated the initial value of the state variable `A` using the updated value of the parameter `A0`. (The class methods `updateParms()` and `updateY0()` implement any logic provided in the "Initialize" section of the model specification file.) +Note that executing the command `exp_mod$updateParms(c(A0=100, r=-0.5))` updates the parameter values (replacing the default values that were provided in the model specification file) and that executing the command `exp_mod$updateY0()` updates the initial value of the state variable `A` using the updated value of the parameter `A0`. (The class methods `updateParms()` and `updateY0()` implement any logic provided in the "Initialize" section of the model specification file.) Finally, we can perform a simulation that provides results for the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 20.0$) using the following commands. ```{r, results = 'hide'} diff --git a/vignettes/newt_cool_demo.Rmd b/vignettes/04_newt_cool_demo.Rmd similarity index 91% rename from vignettes/newt_cool_demo.Rmd rename to vignettes/04_newt_cool_demo.Rmd index b409918..5029695 100644 --- a/vignettes/newt_cool_demo.Rmd +++ b/vignettes/04_newt_cool_demo.Rmd @@ -1,10 +1,10 @@ --- -title: "(3) A Model for Newton's Law of Cooling" +title: "(4) A Model for Newton's Law of Cooling" author: "Dustin Kapraun" date: "`r Sys.Date()`" output: html_vignette vignette: > - %\VignetteIndexEntry{(3) A Model for Newton's Law of Cooling} + %\VignetteIndexEntry{(4) A Model for Newton's Law of Cooling} %\VignetteEngine{knitr::rmarkdown} %\VignetteEncoding{UTF-8} --- @@ -29,9 +29,9 @@ In order to solve an initial value problem for the Newton's Law of Cooling model ## MCSim Model Specification -We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the Newton's Law of Cooling model. The complete MCSim model specification file for this model, `newt_cool.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package. +We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the Newton's Law of Cooling model. The complete MCSim model specification file for this model, `newt_cool.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. -In the model specification file, we used the text symbol `T` to represent the state variable $T$, and the text symbols `r`, `Tamb`, and `T0` to represent the parameters $r$, $T_\textrm{amb}$, and $T_0$, respectively. +In the model specification file, the text symbol `T` is used to represent the state variable $T$, and the text symbols `r`, `Tamb`, and `T0` are used to represent the parameters $r$, $T_\textrm{amb}$, and $T_0$, respectively. ## Building the Model @@ -70,7 +70,7 @@ newt_mod$updateParms(c(T0 = 95, Tamb = 22, r = 0.7)) newt_mod$updateY0() ``` -Note that executing the command `newt_mod$updateParms(c(T0=95, Tamb=22, r=0.7))` updated the parameter values (replacing the default values that were provided in the model specification file) and that executing the command `newt_mod$updateY0()` updated the initial value of the state variable `T` using the updated value of the parameter `T0`. +Note that executing the command `newt_mod$updateParms(c(T0=95, Tamb=22, r=0.7))` updates the parameter values (replacing the default values that were provided in the model specification file) and that executing the command `newt_mod$updateY0()` updates the initial value of the state variable `T` using the updated value of the parameter `T0`. Finally, we can perform a simulation that provides results for the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 5.0$) using the following commands. ```{r, results = 'hide'} diff --git a/vignettes/pred_prey_demo.Rmd b/vignettes/05_pred_prey_demo.Rmd similarity index 92% rename from vignettes/pred_prey_demo.Rmd rename to vignettes/05_pred_prey_demo.Rmd index fd166ec..f0a908c 100644 --- a/vignettes/pred_prey_demo.Rmd +++ b/vignettes/05_pred_prey_demo.Rmd @@ -1,10 +1,10 @@ --- -title: "(4) A Predator-Prey Model" +title: "(5) A Predator-Prey Model" author: "Dustin Kapraun" date: "`r Sys.Date()`" output: html_vignette vignette: > - %\VignetteIndexEntry{(4) A Predator-Prey Model} + %\VignetteIndexEntry{(5) A Predator-Prey Model} %\VignetteEngine{knitr::rmarkdown} %\VignetteEncoding{UTF-8} --- @@ -29,9 +29,9 @@ where $\alpha$ (day$^{-1}$) is a parameter that determines the birth rate of rab ## MCSim Model Specification -We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the predator-prey model. The complete MCSim model specification file for this model, `pred_prey.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package. +We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the predator-prey model. The complete MCSim model specification file for this model, `pred_prey.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. -In the model specification file, we used the text symbols `x` and `y` to represent the state variables $x$ and $y$ and the text symbols `alpha`, `beta`, `gamma`, and `delta` to represent the parameters $\alpha$, $\beta$, $\gamma$, and $\delta$, respectively. +In the model specification file, the text symbols `x` and `y` are used to represent the state variables $x$ and $y$ and the text symbols `alpha`, `beta`, `gamma`, and `delta` are used to represent the parameters $\alpha$, $\beta$, $\gamma$, and $\delta$, respectively. ## Building the Model diff --git a/vignettes/pk1_demo.Rmd b/vignettes/06_pk1_demo.Rmd similarity index 91% rename from vignettes/pk1_demo.Rmd rename to vignettes/06_pk1_demo.Rmd index c638f6d..1ae765f 100644 --- a/vignettes/pk1_demo.Rmd +++ b/vignettes/06_pk1_demo.Rmd @@ -1,10 +1,10 @@ --- -title: "(5) A Classical Pharmacokinetic Model" +title: "(6) A Classical Pharmacokinetic Model" author: "Dustin Kapraun" date: "`r Sys.Date()`" output: html_vignette vignette: > - %\VignetteIndexEntry{(5) A Classical Pharmacokinetic Model} + %\VignetteIndexEntry{(6) A Classical Pharmacokinetic Model} %\VignetteEngine{knitr::rmarkdown} %\VignetteEncoding{UTF-8} --- @@ -48,7 +48,7 @@ In order to solve an initial value problem for the classical PK model, one needs ## MCSim Model Specification -We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the classical PK model. The complete MCSim model specification file for this model, `pk1.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package. +We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the classical PK model. The complete MCSim model specification file for this model, `pk1.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. The model specification file uses the text symbols `A0`, `A1`, `A2`, and `AUC` to represent the state variables $A_0$, $A_1$, $A_2$, and $\textrm{AUC}$, respectively, and the text symbols `k01`, `k12`, and `Vd` to represent the parameters $k_{01}$, $k_{12}$, and $V_\textrm{d}$, respectively. In addition, the text symbols `A0_init`, `A1_init`, `A2_init`, and `AUC_init` represent parameters that can be used to set (via the `updateY0` method of the `Model` class) the initial conditions of the state variables. @@ -89,7 +89,7 @@ pk1_mod$updateParms(c(k01 = 0.8, k12 = 0.4, Vd = 45, A0_init = 200)) pk1_mod$updateY0() ``` -Note that executing the command `pk1_mod$updateParms(c(k01=0.8, k12=0.4, Vd=45, A0_init=200))` updated the parameter values (replacing the default values that were provided in the model specification file) and that executing the command `pk1_mod$updateY0()` updated the initial values of the state variables. (We did not need to provide values for the parameters that correspond to the initial values of the state variables other than $A_0$, as the default values of zero for those state variables are appropriate for this scenario.) +Note that executing the command `pk1_mod$updateParms(c(k01=0.8, k12=0.4, Vd=45, A0_init=200))` updates the parameter values (replacing the default values that were provided in the model specification file) and that executing the command `pk1_mod$updateY0()` updates the initial values of the state variables. (We do not need to provide values for the parameters that correspond to the initial values of the state variables other than $A_0$, as the default values of zero for those state variables are appropriate for this scenario.) Finally, we can perform a simulation that provides results for the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 20.0$) using the following commands. ```{r, results = 'hide'} @@ -125,7 +125,7 @@ plot(out_oral[, "time"], out_oral[, "C"], ## Predicting the Blood Concentration of a Substance Following an IV Dose -Suppose we want to predict the blood concentration of a substance during the 20-hour period following an intravenous (IV) injection of 200 mg of the substance. Let's assume the same clearance rate constant ($k_{12} = 0.4 \, \textrm{h}^{-1}$) and the volume of distribution ($V_\textrm{d} = 45 \, \textrm{L}$) as we used for the oral exposure scenario. (The value of the absorption rate constant, $k_{01}$, won't matter because there will never be any substance in the exposure compartment.) We can change the parameter values from their default values to the values we wish to use for simulation of this scenario as follows. +Suppose we want to predict the blood concentration of a substance during the 20-hour period following an intravenous (IV) injection of 200 mg of the substance. Let's assume the same clearance rate constant ($k_{12} = 0.4 \, \textrm{h}^{-1}$) and volume of distribution ($V_\textrm{d} = 45 \, \textrm{L}$) as we used for the oral exposure scenario. (The value of the absorption rate constant, $k_{01}$, won't matter because there will never be any substance in the exposure compartment.) We can change the parameter values from their default values to the values we wish to use for simulation of this scenario as follows. ```{r, results = 'hide'} # Change the values of the model parameters. pk1_mod$updateParms(c(k12 = 0.4, Vd = 45, A0_init = 0, A1_init = 200)) @@ -140,7 +140,7 @@ We can examine the parameter values and initial conditions that will be used for pk1_mod$parms pk1_mod$Y0 ``` -(Note that $k_{01}$ was assigned it's default value of 1.0 because it wasn't specifically provided a value in the call to the `updateParms` method.) +(Note that $k_{01}$ was assigned it's default value of 1.0 because it wasn't specifically provided a value in the call to the `updateParms()` method.) We can perform a simulation that provides results for the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 20.0$) using the following commands. ```{r, results = 'hide'} diff --git a/vignettes/inputs_demo.Rmd b/vignettes/07_inputs_demo.Rmd similarity index 98% rename from vignettes/inputs_demo.Rmd rename to vignettes/07_inputs_demo.Rmd index 06bd01c..4f4a529 100644 --- a/vignettes/inputs_demo.Rmd +++ b/vignettes/07_inputs_demo.Rmd @@ -1,10 +1,10 @@ --- -title: "(6) Using Input Variables" +title: "(7) Using Input Variables" author: "Dustin Kapraun" date: "`r Sys.Date()`" output: html_vignette vignette: > - %\VignetteIndexEntry{(6) Using Input Variables} + %\VignetteIndexEntry{(7) Using Input Variables} %\VignetteEngine{knitr::rmarkdown} %\VignetteEncoding{UTF-8} --- @@ -56,7 +56,7 @@ In order to solve an initial value problem for the classical PK model, one needs ## MCSim Model Specification -We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the classical PK model. The complete MCSim model specification file for this model, `pk1_input.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package. +We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the classical PK model. The complete MCSim model specification file for this model, `pk1_input.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. The model specification file uses the text symbols `A0`, `A1`, `A2`, and `AUC` to represent the state variables $A_0$, $A_1$, $A_2$, and $\textrm{AUC}$, respectively, and the text symbols `k01`, `k12`, and `VdC` to represent the parameters $k_{01}$, $k_{12}$, and $V_\textrm{d}^\textrm{C}$, respectively. The text symbol `M_in` is used to represent the input variable $M$ and the text symbol `M` is used to represent an output variable that is equal to $M$ at all times. (Including this "output" variable in the model allows one to obtain values of $M$ at various times once a simulation has been performed.) The text symbols `C` and `Atot` represent the output variables $C$ and $A_\textrm{tot}$. In addition, the text symbols `A0_init`, `A1_init`, `A2_init`, and `AUC_init` represent parameters that can be used to set (via the `updateY0()` method of the `Model` class) the initial conditions of the state variables. diff --git a/vignettes/events_demo.Rmd b/vignettes/08_events_demo.Rmd similarity index 98% rename from vignettes/events_demo.Rmd rename to vignettes/08_events_demo.Rmd index 65ce169..4c0f3a2 100644 --- a/vignettes/events_demo.Rmd +++ b/vignettes/08_events_demo.Rmd @@ -1,10 +1,10 @@ --- -title: "(7) Incorporating Events into a Simulation" +title: "(8) Incorporating Events into a Simulation" author: "Dustin Kapraun" date: "`r Sys.Date()`" output: html_vignette vignette: > - %\VignetteIndexEntry{(7) Incorporating Events into a Simulation} + %\VignetteIndexEntry{(8) Incorporating Events into a Simulation} %\VignetteEngine{knitr::rmarkdown} %\VignetteEncoding{UTF-8} --- @@ -52,7 +52,7 @@ In order to solve an initial value problem for the classical PK model, one needs ## MCSim Model Specification -We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the Newton's Law of Cooling model. The complete MCSim model specification file for this model, `pk1.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package. +We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the Newton's Law of Cooling model. The complete MCSim model specification file for this model, `pk1.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. The model specification file uses the text symbols `A0`, `A1`, `A2`, and `AUC` to represent the state variables $A_0$, $A_1$, $A_2$, and $\textrm{AUC}$, respectively, and the text symbols `k01`, `k12`, and `Vd` to represent the parameters $k_{01}$, $k_{12}$, and $V_\textrm{d}$, respectively. In addition, the text symbols `A0_init`, `A1_init`, `A2_init`, and `AUC_init` represent parameters that can be used to set (via the `updateY0()` method of the `Model` class) the initial conditions of the state variables. From ec6eca08e31ea786f9b23afbf27690d810bc765c Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 18 Jul 2025 17:23:50 -0400 Subject: [PATCH 19/69] Updated _pkgdown.yml --- _pkgdown.yml | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/_pkgdown.yml b/_pkgdown.yml index 51a4389..7d262b7 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -6,10 +6,11 @@ articles: - title: Articles navbar: ~ contents: - - quickstart - - exponential_demo - - newt_cool_demo - - pred_prey_demo - - pk1_demo - - inputs_demo - - events_demo + - 01_intro + - 02_details + - 03_model_specification + - 04_newt_cool_demo + - 05_pred_prey_demo + - 06_pk1_demo + - 07_inputs_demo + - 08_events_demo From 7b4c7fdbc13155fb02413d9c7d57f65ef9f48885 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 18 Jul 2025 17:30:45 -0400 Subject: [PATCH 20/69] Updated vignette '02_details.Rmd' to conform with styler. --- vignettes/02_details.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/02_details.Rmd b/vignettes/02_details.Rmd index 5b4dbc0..745ccb2 100644 --- a/vignettes/02_details.Rmd +++ b/vignettes/02_details.Rmd @@ -16,4 +16,4 @@ knitr::opts_chunk$set( collapse = TRUE, comment = "#>" ) -``` \ No newline at end of file +``` From 63bfd8492ffdab4d5cacdb791a24db9ccbd41414 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 18 Jul 2025 17:37:35 -0400 Subject: [PATCH 21/69] Renamed vignettes. --- _pkgdown.yml | 16 ++++++++-------- vignettes/{02_details.Rmd => details.Rmd} | 0 .../{08_events_demo.Rmd => events_demo.Rmd} | 0 .../{07_inputs_demo.Rmd => inputs_demo.Rmd} | 0 vignettes/{01_intro.Rmd => intro.Rmd} | 0 ...specification.Rmd => model_specification.Rmd} | 0 ...{04_newt_cool_demo.Rmd => newt_cool_demo.Rmd} | 0 vignettes/{06_pk1_demo.Rmd => pk1_demo.Rmd} | 0 ...{05_pred_prey_demo.Rmd => pred_prey_demo.Rmd} | 0 9 files changed, 8 insertions(+), 8 deletions(-) rename vignettes/{02_details.Rmd => details.Rmd} (100%) rename vignettes/{08_events_demo.Rmd => events_demo.Rmd} (100%) rename vignettes/{07_inputs_demo.Rmd => inputs_demo.Rmd} (100%) rename vignettes/{01_intro.Rmd => intro.Rmd} (100%) rename vignettes/{03_model_specification.Rmd => model_specification.Rmd} (100%) rename vignettes/{04_newt_cool_demo.Rmd => newt_cool_demo.Rmd} (100%) rename vignettes/{06_pk1_demo.Rmd => pk1_demo.Rmd} (100%) rename vignettes/{05_pred_prey_demo.Rmd => pred_prey_demo.Rmd} (100%) diff --git a/_pkgdown.yml b/_pkgdown.yml index 7d262b7..df51aea 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -6,11 +6,11 @@ articles: - title: Articles navbar: ~ contents: - - 01_intro - - 02_details - - 03_model_specification - - 04_newt_cool_demo - - 05_pred_prey_demo - - 06_pk1_demo - - 07_inputs_demo - - 08_events_demo + - intro + - details + - model_specification + - newt_cool_demo + - pred_prey_demo + - pk1_demo + - inputs_demo + - events_demo diff --git a/vignettes/02_details.Rmd b/vignettes/details.Rmd similarity index 100% rename from vignettes/02_details.Rmd rename to vignettes/details.Rmd diff --git a/vignettes/08_events_demo.Rmd b/vignettes/events_demo.Rmd similarity index 100% rename from vignettes/08_events_demo.Rmd rename to vignettes/events_demo.Rmd diff --git a/vignettes/07_inputs_demo.Rmd b/vignettes/inputs_demo.Rmd similarity index 100% rename from vignettes/07_inputs_demo.Rmd rename to vignettes/inputs_demo.Rmd diff --git a/vignettes/01_intro.Rmd b/vignettes/intro.Rmd similarity index 100% rename from vignettes/01_intro.Rmd rename to vignettes/intro.Rmd diff --git a/vignettes/03_model_specification.Rmd b/vignettes/model_specification.Rmd similarity index 100% rename from vignettes/03_model_specification.Rmd rename to vignettes/model_specification.Rmd diff --git a/vignettes/04_newt_cool_demo.Rmd b/vignettes/newt_cool_demo.Rmd similarity index 100% rename from vignettes/04_newt_cool_demo.Rmd rename to vignettes/newt_cool_demo.Rmd diff --git a/vignettes/06_pk1_demo.Rmd b/vignettes/pk1_demo.Rmd similarity index 100% rename from vignettes/06_pk1_demo.Rmd rename to vignettes/pk1_demo.Rmd diff --git a/vignettes/05_pred_prey_demo.Rmd b/vignettes/pred_prey_demo.Rmd similarity index 100% rename from vignettes/05_pred_prey_demo.Rmd rename to vignettes/pred_prey_demo.Rmd From 0b25b2118202b512acd5c43759063418f8103a3e Mon Sep 17 00:00:00 2001 From: "AA\\tzurlind" Date: Mon, 21 Jul 2025 09:28:11 -0400 Subject: [PATCH 22/69] Inlcude link to issues and contact email (will need to be filled in). Also include link to GNU General Public License (future LICENSE file). --- README.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/README.md b/README.md index 979f258..ceb59b7 100644 --- a/README.md +++ b/README.md @@ -47,6 +47,14 @@ browseVignettes(package = "MCSimMod") If you are interested in contributing or want to report a bug, please start a discussion or submit an issue [here](https://github.com/USEPA/MCSimMod.git). +## Contact +To report an issue with MCSimMod, please use the [issue tracker](https://github.com/USEPA/MCSimMod/issues). + +For any technical questions regarding modeling and usage of MCSimMod, [send us an e-mail](mailto:some.one@epa.gov). + +# License +[GNU General Public License 2.0](https://github.com/USEPA/MCSimMod/blob/main/LICENSE) + ## Developer Installation If you wish to contribute to development of `MCSimMod`, first clone the [MCSimMod repository](https://github.com/USEPA/MCSimMod.git). Then, start an R session and set the current working directory to a directory within the repository. To document, build, install, and test the package, use the following commands. From 44fb60624aef4e028e06a59c3e72c9287709d513 Mon Sep 17 00:00:00 2001 From: "AA\\tzurlind" Date: Mon, 21 Jul 2025 09:31:58 -0400 Subject: [PATCH 23/69] typo in markdown heading --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index ceb59b7..b5ce887 100644 --- a/README.md +++ b/README.md @@ -52,7 +52,7 @@ To report an issue with MCSimMod, please use the [issue tracker](https://github. For any technical questions regarding modeling and usage of MCSimMod, [send us an e-mail](mailto:some.one@epa.gov). -# License +## License [GNU General Public License 2.0](https://github.com/USEPA/MCSimMod/blob/main/LICENSE) ## Developer Installation From 75f56eca5032b1a5ee33a382ede9653445e52d51 Mon Sep 17 00:00:00 2001 From: "AA\\tzurlind" Date: Mon, 21 Jul 2025 10:01:38 -0400 Subject: [PATCH 24/69] Include GPL 3.0 license and appropriate link in README --- LICENSE | 674 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ README.md | 2 +- 2 files changed, 675 insertions(+), 1 deletion(-) create mode 100644 LICENSE diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..f288702 --- /dev/null +++ b/LICENSE @@ -0,0 +1,674 @@ + GNU GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The GNU General Public License is a free, copyleft license for +software and other kinds of works. + + The licenses for most software and other practical works are designed +to take away your freedom to share and change the works. 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If not, see . + +Also add information on how to contact you by electronic and paper mail. + + If the program does terminal interaction, make it output a short +notice like this when it starts in an interactive mode: + + Copyright (C) + This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, your program's commands +might be different; for a GUI interface, you would use an "about box". + + You should also get your employer (if you work as a programmer) or school, +if any, to sign a "copyright disclaimer" for the program, if necessary. +For more information on this, and how to apply and follow the GNU GPL, see +. + + The GNU General Public License does not permit incorporating your program +into proprietary programs. If your program is a subroutine library, you +may consider it more useful to permit linking proprietary applications with +the library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. But first, please read +. diff --git a/README.md b/README.md index b5ce887..a118282 100644 --- a/README.md +++ b/README.md @@ -53,7 +53,7 @@ To report an issue with MCSimMod, please use the [issue tracker](https://github. For any technical questions regarding modeling and usage of MCSimMod, [send us an e-mail](mailto:some.one@epa.gov). ## License -[GNU General Public License 2.0](https://github.com/USEPA/MCSimMod/blob/main/LICENSE) +[GNU General Public License 3.0](https://github.com/USEPA/MCSimMod/blob/main/LICENSE) ## Developer Installation From 10fb1e07f4917be1f65afdd1daf1878bc51cddba Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 21 Jul 2025 16:46:22 -0400 Subject: [PATCH 25/69] Added new vignette 'details.Rmd'. --- vignettes/ModelFiles.png | Bin 0 -> 106230 bytes vignettes/ModelFiles.pptx | Bin 0 -> 45202 bytes vignettes/ModelObjectFigure.png | Bin 0 -> 201381 bytes vignettes/ModelObjectFigure.pptx | Bin 0 -> 55799 bytes vignettes/ModelSpecificationComponents.png | Bin 0 -> 74675 bytes vignettes/ModelSpecificationComponents.pptx | Bin 0 -> 41721 bytes vignettes/details.Rmd | 60 ++++++++++++++++++++ 7 files changed, 60 insertions(+) create mode 100644 vignettes/ModelFiles.png create mode 100644 vignettes/ModelFiles.pptx create mode 100644 vignettes/ModelObjectFigure.png create mode 100644 vignettes/ModelObjectFigure.pptx create mode 100644 vignettes/ModelSpecificationComponents.png create mode 100644 vignettes/ModelSpecificationComponents.pptx diff --git a/vignettes/ModelFiles.png b/vignettes/ModelFiles.png new file mode 100644 index 0000000000000000000000000000000000000000..b17f4a4570c3216b97a603af43fa095d8192fa2d GIT binary patch literal 106230 zcmeFYcT`hf*De}RB!Gq}0wM&6NRh56z5D>BiS#O6nkXgGAv7@%3sOXyG!X>p2-2h) zK#*Rf*MRiiJDipHe&>AO``tV4{p0>|#<+(u95Hi0d(OF@S=QQXue{PwQ@lWVl@bDh zTu@fJs|A6;;1CG(HuMaT^uFS|1U^Vyv=rqadF@Q|;LBNC*$1)^$k#BcBMUO{-AO}L z=ice*X@7q|3WX9B6a+Fj9Im0E5fc+LK0aPkQhFD0DnH+RSTjXB;@~m7Omjt0@aMtK2`7yF48MnNjKc|m zpa1jse;D}Ri-G91ljDumiS1cFUJ{6C-Qmot$6?7JCLWSA@bzkrecd%kfVOXSaJ}3U zk^;Z@f<|diiWUe&O&8&n~DtZ{mU!Tqi@Ks(0IV4y`>#B7BxjONQIfduKL%m}Tmk)eWM1kY^#$ zX{=}4H}`jXj1#hU4vs}oBWzMxpTzg5sD#8Z5Y$?=SPaz{oo-1rS!nCldUQK?ai#sT 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data frame. +events_df <- data.frame(var = "A0", time = seq(from = 0, to = 48, by = 12), + value = 50, method = "add") + +# Define output times for simulation. +times <- seq(from = 0, to = 48, by = 0.1) + +# Run simulation. +out <- pk1_mod$runModel(times, events = list(data = events_df)) + +# Plot simulation results. +file_name = "PK1EventsSimulation.png" +png(file_name, units="in", width=6, height=4, res=300) +plot(out[, "time"], out[, "C"], type = "l", lty = 1, lwd = 2, + xlab = "Time (h)", ylab = "Concentration (mg/L)") +dev.off() \ No newline at end of file diff --git a/paper/Figures/PK1EventsSimulation.png b/paper/Figures/PK1EventsSimulation.png new file mode 100644 index 0000000000000000000000000000000000000000..2a6147e67871d559d8daac61ad6b07d71c4cd7df GIT binary patch literal 26472 zcmeFZ`6JZd_c*TQSyKrU*(GBeC42Uzh9SE_q(t_82~pN(HCe_QlYMzIh9n7tlp$o_ z*BByY&sehW-#e=3>-qTuzQ4VtM>F@Hd+xdCo_p@u9);=YsGU8{dYX!g>a6+=6@4nI zlMpJZ<8L9yK+B-~f++ZBT2IRm3I3&`lBJ@urIMAUk_FEgD%&#f9ek0cvZb_9e!zzq 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1.0)) + +# Define output times for simulation. +times <- seq(from = 0, to = 20, by = 0.1) + +# Run simulation. +out <- pk1_mod$runModel(times, forcings = list(data = M_table)) + +# Define body mass input. +M_table2 <- cbind(times = c(0, 20), M_in = c(0.25, 0.25)) + +# Run simulation. +out2 <- pk1_mod$runModel(times, forcings = list(data = M_table2)) + +# Plot simulation results. +file_name = "PK1InputSimulations.png" +png(file_name, units="in", width=6, height=4, res=300) +plot(out[, "time"], out[, "C"], + type = "l", lty = 1, lwd = 2, xlab = "Time (h)", + ylab = "Concentration (mg/L)", ylim = c(0, 2500) +) +lines(out2[, "time"], out2[, "C"], lty = 2, lwd = 2) +legend("topright", + legend = c("Varying Body Mass", "Constant Body Mass"), + lty = c(1, 2), lwd = 2 +) +dev.off() \ No newline at end of file diff --git a/paper/Figures/PK1InputSimulations.png b/paper/Figures/PK1InputSimulations.png new file mode 100644 index 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seq(from = 0, to = 50, by = 0.1) + +# Run simulation. +out <- pp_mod$runModel(times) + +# Plot simulation results. +file_name = "PredPreyModelSimulation.png" +png(file_name, units="in", width=6, height=4, res=300) +plot(out[, "time"], out[, "x"], type = "l", lty = 1, lwd = 2, + xlab = "Time (d)", ylab = "Number (1000s)", ylim = c(0, 2)) +lines(out[, "time"], out[, "y"], lty = 2, lwd = 2) +legend("topright", c("Rabbits", "Foxes"), lty = c(1, 2), lwd = 2) +dev.off() + +# Plot simulation results. +file_name = "PredPreyModelSimulationPhasePlot.png" +png(file_name, units="in", width=6, height=6, res=300) +plot(out[, "x"], out[, "y"], type = "l", lty = 1, lwd = 2, + xlab = "Number of Rabbits (1000s)", ylab = "Number of Foxes (1000s)") +dev.off() \ No newline at end of file diff --git a/paper/Figures/PredPreyModelSimulation.png b/paper/Figures/PredPreyModelSimulation.png new file mode 100644 index 0000000000000000000000000000000000000000..386a377d07dddd21e7814ca642a8be3c69a4a990 GIT binary 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zEEI?O_d=ZFI?gzzn=i^k%|aoM7yPl|G}|TP?o-rc5b|V=nLHMk!LgQu%;8P!JO^<$ zrYx6v>^^kp9ML;K2oXKN0{MO;h=!v#Q!t!4#d#ElR+}L#Ka%A!9`H$-f{AA(7 zc*w9ch@VW1#Y2YWHvDAiI6P!n!op9MkH!mx literal 0 HcmV?d00001 diff --git a/vignettes/details.Rmd b/vignettes/details.Rmd index 745ccb2..7fc3d88 100644 --- a/vignettes/details.Rmd +++ b/vignettes/details.Rmd @@ -17,3 +17,63 @@ knitr::opts_chunk$set( comment = "#>" ) ``` + +The **MCSimMod** package facilitates ordinary differential equation (ODE) modeling within the R environment. **MCSimMod** allows one to solve initial value problems (IVPs) for ODE models described in the [MCSim](https://www.gnu.org/software/mcsim/) model specification language using the R package **deSolve**. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. + +## Object-Oriented Design + +**MCSimMod** was designed using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the **MCSimMod** package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in Figure 1, a `Model` object has both attributes (i.e., things the object "knows" about itself) and methods (i.e., things the object can "do"). Model attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). Model methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. + +```{r, echo = FALSE, fig.cap = "Figure 1: Model object schema", out.width = '50%'} +knitr::include_graphics("ModelObjectFigure.png") +``` + +## Model Specification + +A **Model** can be defined using either a text file or a text string written in the MCSim model specification language. Figure 2 shows an example of an MCSim model specification file and indicates its key components: (1) names of state variables; (2) names of other "output" variables (for which values are recalculated throughout a simulation); (3) names of "input" variables (which have values that may vary throughout a simulation); (4) names and default values of parameters (which are constant throughout a simulation); (5) instructions for initializing values of parameters and state variables; (6) instructions for calculating "dynamic" aspects of the model, including values of output variables and values of derivatives for each state variable (which are expressed as ODEs); and (7) the mandatory ending keyword. (More details about the structure of the model specification text are provided in a separate vignette: "Model Specification".) + +```{r, echo = FALSE, fig.cap = "Figure 2: An example of an MCSim model specification", out.width = '50%'} +knitr::include_graphics("ModelSpecificationComponents.png") +``` + +## Creating a Model object + +One can create a new **Model** object using the function `createModel()`. It is necessary to supply (as an argument to the `createModel()` function) either a string or the name of a file that contains the model specification text. For example, if `mod_string` is a character string containing model specification text, one could use the following command to create a `Model` object from that string. + +```{verbatim} +model <- createModel(mString = mod_string) +``` + +Alternatively, one could save the model specification text in a file called `ex.model` and then use the following command to create a `Model` object from the file (assuming that the file is in the current working directory for the R session). + +```{verbatim} +model <- createModel(mName = "ex") +``` + +Note that the suffix (or file name extension) `.model` should be included in the name of file, but it should not be included in the `mName` character string argument that is passed to the function `createModel()`. One can also provide a full file system path for the argument mName (again excluding the suffix `.model`) as shown in the following example. + +```{verbatim} +model <- createModel(mName = "/path/to/ex") +``` + +## Using a Model object + +Once a Model object has been created, it can be loaded (i.e., made available for use in the current R session) by calling the method `loadModel()`. For a `Model` object called `model`, the call to `loadModel()` would look like this. + +```{verbatim} +model$loadModel() +``` + +Calling the `loadModel()` method will, if necessary, translate the model specification text (to C) and compile the resulting C file to create a dynamic link library (DLL) file (on Windows operating systems) or a shared object (SO) file (on Unix operating systems). As illustrated in Figure 3, the translation and compilation process will create several additional files associated with the `Model` object. The additional files will be saved in a temporary directory by default; however, the user can instead ensure that the additional files are saved in same directory that contains the model specification file by passing the argument `writeTemp = FALSE` to the `createModel()` function (when the `Model` object is first created). The `loadModel()` method will carry out the translation and compilation steps (creating additional files) if: (1) the `Model` object was created with a string (rather than a file); (2) the machine code (DLL or SO) file associated with the model specification file cannot be found; (3) the model specification file has been modified since the translation and compilation steps were last completed; or (4) the user passes the argument `force = TRUE` to the `loadModel()` method. Otherwise, it will be assumed that the existing model files are up-to-date and the translation and compilation steps will be bypassed. After creating or identifying the required model files, the `loadModel()` method will load all essential information about the Model into memory (for use in the current R session) and it will also assign default values to all parameters and all the initial values of the state variables associated with the Model object. + +```{r, echo = FALSE, fig.cap = "Figure 3: Files associated with an MCSim Model object", out.width = '50%'} +knitr::include_graphics("ModelFiles.png") +``` + +After a `Model` object has been loaded, one can use the method `updateParms()` to modify the values of the parameters and the method `updateY0()` to modify the initial values of the state variables. Finally, one can perform a simulation (i.e., solve an IVP) with the `Model` by calling the `runModel()` method. One must pass (as an argument to `runModel()`) a vector of "times" (i.e., values of the independent variable) at which values of the state variables and output variables are desired, as shown in the following example. + +```{verbatim} +out <- model$runModel(times) +``` + +The `runModel()` method returns an R "matrix" data structure that includes a column for the independent variable (labeled "time") followed by columns for the state variables and output variables (labeled with their names as assigned in the MCSim model specification text). The matrix has one row for each value of the independent variable listed in the vector argument `times` that was passed to the method `runModel()`. \ No newline at end of file From 5948e5af601b8bb6cfac65708b73ad02b32a0b8e Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 22 Jul 2025 08:43:00 -0400 Subject: [PATCH 26/69] Updated vignette 'details.Rmd' using styler. --- vignettes/details.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/details.Rmd b/vignettes/details.Rmd index 7fc3d88..7caf76f 100644 --- a/vignettes/details.Rmd +++ b/vignettes/details.Rmd @@ -76,4 +76,4 @@ After a `Model` object has been loaded, one can use the method `updateParms()` t out <- model$runModel(times) ``` -The `runModel()` method returns an R "matrix" data structure that includes a column for the independent variable (labeled "time") followed by columns for the state variables and output variables (labeled with their names as assigned in the MCSim model specification text). The matrix has one row for each value of the independent variable listed in the vector argument `times` that was passed to the method `runModel()`. \ No newline at end of file +The `runModel()` method returns an R "matrix" data structure that includes a column for the independent variable (labeled "time") followed by columns for the state variables and output variables (labeled with their names as assigned in the MCSim model specification text). The matrix has one row for each value of the independent variable listed in the vector argument `times` that was passed to the method `runModel()`. From c4da53b388add5cc8bd62b7af7a5a857fb1b6de8 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 22 Jul 2025 14:06:12 -0400 Subject: [PATCH 27/69] Updated vignettes. --- paper/paper.md | 2 +- vignettes/details.Rmd | 61 ++++++++++++++++++++++++++++++--------- vignettes/events_demo.Rmd | 2 +- vignettes/inputs_demo.Rmd | 2 +- vignettes/pk1_demo.Rmd | 2 +- 5 files changed, 51 insertions(+), 18 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index 9d8514a..8531994 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -31,7 +31,7 @@ bibliography: paper.bib # Summary -Many physical and biological phenomena can be described using mathematical models based on ordinary differential equations (ODEs). In such a model, an ODE describes how a "state variable" changes (quantitatively) with respect to an independent variable (e.g., time or position). In general, a model can include several state variables, each with its own ODE, so the model can be expressed as a system of ODEs. Thus, if $y$ is a vector of $n$ state variables, an ODE model that describes the state of the system at $t$ (i.e., at a specific time or value of the independent variable) can be expressed as +Many physical and biological phenomena can be described using mathematical models based on ordinary differential equations (ODEs). In such a model, an ODE describes how a "state variable" changes (quantitatively) with respect to an independent variable (e.g., time or position). In general, an ODE model can include several state variables, each with its own ODE, so the model can be expressed as a system of ODEs. Thus, if $y$ is a vector of $n$ state variables, an ODE model that describes the state of the system at $t$ (i.e., at a specific time or value of the independent variable) can be expressed as \begin{equation} \label{eq:ode_general} \frac{\textrm{d}}{\textrm{d}t} y(t) = f(y(t), \theta, t), \end{equation} diff --git a/vignettes/details.Rmd b/vignettes/details.Rmd index 7caf76f..c33abf6 100644 --- a/vignettes/details.Rmd +++ b/vignettes/details.Rmd @@ -18,62 +18,95 @@ knitr::opts_chunk$set( ) ``` -The **MCSimMod** package facilitates ordinary differential equation (ODE) modeling within the R environment. **MCSimMod** allows one to solve initial value problems (IVPs) for ODE models described in the [MCSim](https://www.gnu.org/software/mcsim/) model specification language using the R package **deSolve**. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. +Many physical and biological phenomena can be described using mathematical models based on ordinary differential equations (ODEs). In such a model, an ODE describes how a "state variable" changes (quantitatively) with respect to an independent variable (e.g., time or position). In general, an ODE model can include several state variables, each with its own ODE, so the model can be expressed as a system of ODEs. Thus, if $y$ is a vector of $n$ state variables, +an ODE model that describes the state of the system at $t$ (i.e., at a specific time or value of the independent variable) can be expressed as +\begin{equation} + \frac{\textrm{d}}{\textrm{d}t}y(t) = f(y(t), \theta, t), +\end{equation} +where $f$ is a vector-value function (of dimension $n$) and \theta is a vector of parameters (i.e., constants or variables other than state variables and the independent variable). + +In order to obtain a specific solution for a system of ODEs, one must know the initial state of the system, +\begin{equation} + y_0 = y(t_0), +\end{equation} +where $t_0$ is the inital value of the independent variable. This last equation is often described as a statement of the "initial conditions" of the system, and solving a system of ODEs subject to such initial conditions is called solving an initial value problem (IVP). + +The **MCSimMod** package allows one to solve IVPs for ODE models described in the [MCSim](https://www.gnu.org/software/mcsim/) model specification language. Using **MCSimMod**, one can translate MCSim model specification text to C source code and then "compile" that code for use in R. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages (like C and FORTRAN). Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. ## Object-Oriented Design **MCSimMod** was designed using the object-oriented programming paradigm, in which computer programs are based on objects that comprise attributes (i.e., data) and methods (i.e., functionality). In particular, the **MCSimMod** package defines a class called `Model` that provides a template for model objects. One creates a `Model` object (i.e., an instance of the `Model` class) to represent a given ODE model. As illustrated in Figure 1, a `Model` object has both attributes (i.e., things the object "knows" about itself) and methods (i.e., things the object can "do"). Model attributes include: the name of the model (`mName`); a vector of parameter names and values (`parms`); and a vector of initial conditions (`Y0`). Model methods include functions for: translating, compiling, and loading the model (`loadModel()`); updating parameter values (`updateParms()`); updating initial conditions (`updateY0()`); and running model simulations (`runModel()`). So, for example, if `mod` is a `Model` object, it will have an attribute called `parms` that can be accessed using the R expression `mod$parms`. Similarly, `mod` will have a method called `updateParms()` that can be accessed using the R expression `mod$updateParms()`. -```{r, echo = FALSE, fig.cap = "Figure 1: Model object schema", out.width = '50%'} +```{r, echo = FALSE, fig.cap = "Figure 1: Model object schema", out.width = "50%"} knitr::include_graphics("ModelObjectFigure.png") ``` ## Model Specification -A **Model** can be defined using either a text file or a text string written in the MCSim model specification language. Figure 2 shows an example of an MCSim model specification file and indicates its key components: (1) names of state variables; (2) names of other "output" variables (for which values are recalculated throughout a simulation); (3) names of "input" variables (which have values that may vary throughout a simulation); (4) names and default values of parameters (which are constant throughout a simulation); (5) instructions for initializing values of parameters and state variables; (6) instructions for calculating "dynamic" aspects of the model, including values of output variables and values of derivatives for each state variable (which are expressed as ODEs); and (7) the mandatory ending keyword. (More details about the structure of the model specification text are provided in a separate vignette: "Model Specification".) +A `Model` can be defined using either a text file or a text string written in the MCSim model specification language. Figure 2 shows an example of an MCSim model specification file and indicates its key components: (1) names of state variables; (2) names of other "output" variables (for which values are recalculated throughout a simulation); (3) names of "input" variables (which have user-provided values that may vary throughout a simulation); (4) names and default values of parameters (which are user-provided quantities that have constant values throughout a simulation); (5) instructions for initializing values of parameters and state variables; (6) instructions for calculating "dynamic" aspects of the model, including values of output variables and values of derivatives for each state variable (which are expressed as ODEs); and (7) the mandatory ending keyword. (More details about the structure of the model specification text are provided in a separate vignette: "Model Specification".) -```{r, echo = FALSE, fig.cap = "Figure 2: An example of an MCSim model specification", out.width = '50%'} +```{r, echo = FALSE, fig.cap = "Figure 2: An example of an MCSim model specification", out.width = "50%"} knitr::include_graphics("ModelSpecificationComponents.png") ``` ## Creating a Model object -One can create a new **Model** object using the function `createModel()`. It is necessary to supply (as an argument to the `createModel()` function) either a string or the name of a file that contains the model specification text. For example, if `mod_string` is a character string containing model specification text, one could use the following command to create a `Model` object from that string. +One can create a new `Model` object using the function `createModel()`. It is necessary to supply (as an argument to the `createModel()` function) either a string (`mString`) or the name of a file (`mName`) that contains the model specification text. For example, if `mod_string` is a character string containing model specification text, one could use the following command to create a `Model` object from that string. ```{verbatim} -model <- createModel(mString = mod_string) +mod <- createModel(mString = mod_string) ``` Alternatively, one could save the model specification text in a file called `ex.model` and then use the following command to create a `Model` object from the file (assuming that the file is in the current working directory for the R session). ```{verbatim} -model <- createModel(mName = "ex") +mod <- createModel(mName = "ex") ``` -Note that the suffix (or file name extension) `.model` should be included in the name of file, but it should not be included in the `mName` character string argument that is passed to the function `createModel()`. One can also provide a full file system path for the argument mName (again excluding the suffix `.model`) as shown in the following example. +Note that the suffix (or file name extension) `.model` should be included in the name of file saved on the user's computer, but it should not be included in the `mName` character string argument that is passed to the function `createModel()`. One can also provide a full file system path for the argument mName (again excluding the suffix `.model`) as shown in the following example command. ```{verbatim} -model <- createModel(mName = "/path/to/ex") +mod <- createModel(mName = "/path/to/ex") ``` ## Using a Model object -Once a Model object has been created, it can be loaded (i.e., made available for use in the current R session) by calling the method `loadModel()`. For a `Model` object called `model`, the call to `loadModel()` would look like this. +Once a `Model` object has been created, it can be loaded (i.e., made available for use in the current R session) by calling the method `loadModel()`. For a `Model` object called `mod`, the call to `loadModel()` would look like this. ```{verbatim} -model$loadModel() +mod$loadModel() ``` -Calling the `loadModel()` method will, if necessary, translate the model specification text (to C) and compile the resulting C file to create a dynamic link library (DLL) file (on Windows operating systems) or a shared object (SO) file (on Unix operating systems). As illustrated in Figure 3, the translation and compilation process will create several additional files associated with the `Model` object. The additional files will be saved in a temporary directory by default; however, the user can instead ensure that the additional files are saved in same directory that contains the model specification file by passing the argument `writeTemp = FALSE` to the `createModel()` function (when the `Model` object is first created). The `loadModel()` method will carry out the translation and compilation steps (creating additional files) if: (1) the `Model` object was created with a string (rather than a file); (2) the machine code (DLL or SO) file associated with the model specification file cannot be found; (3) the model specification file has been modified since the translation and compilation steps were last completed; or (4) the user passes the argument `force = TRUE` to the `loadModel()` method. Otherwise, it will be assumed that the existing model files are up-to-date and the translation and compilation steps will be bypassed. After creating or identifying the required model files, the `loadModel()` method will load all essential information about the Model into memory (for use in the current R session) and it will also assign default values to all parameters and all the initial values of the state variables associated with the Model object. +Calling the `loadModel()` method will, if necessary, translate the model specification text (to C) and compile the resulting C file to create a dynamic link library (DLL) file (on Windows operating systems) or a shared object (SO) file (on Unix operating systems). As illustrated in Figure 3, the translation and compilation process will create several additional files associated with the `Model` object. The additional files will be saved in a temporary directory by default; however, the user can instead mandate that the additional files be saved in same directory that contains the model specification file by passing the argument `writeTemp = FALSE` to the `createModel()` function (when the `Model` object is first created). The `loadModel()` method will carry out the translation and compilation steps (creating additional files) if: (1) the `Model` object was created with a string (rather than a file); (2) the machine code (DLL or SO) file associated with the model specification file cannot be found; (3) the model specification file has been modified since the translation and compilation steps were last completed; or (4) the user passes the argument `force = TRUE` to the `loadModel()` method. Otherwise, it will be assumed that the existing model files are up-to-date and the translation and compilation steps will be bypassed. After creating or identifying the required model files, the `loadModel()` method will load all essential information about the `Model` object into memory (for use in the current R session) and it will also assign default values to all parameters and all the initial values of the state variables associated with the `Model` object. -```{r, echo = FALSE, fig.cap = "Figure 3: Files associated with an MCSim Model object", out.width = '50%'} +```{r, echo = FALSE, fig.cap = "Figure 3: Files associated with an MCSim Model object", out.width = "50%"} knitr::include_graphics("ModelFiles.png") ``` -After a `Model` object has been loaded, one can use the method `updateParms()` to modify the values of the parameters and the method `updateY0()` to modify the initial values of the state variables. Finally, one can perform a simulation (i.e., solve an IVP) with the `Model` by calling the `runModel()` method. One must pass (as an argument to `runModel()`) a vector of "times" (i.e., values of the independent variable) at which values of the state variables and output variables are desired, as shown in the following example. +After a `Model` object has been loaded, one can use the method `updateParms()` to modify the values of the parameters and the method `updateY0()` to modify the initial values of the state variables. Finally, one can perform a simulation (i.e., solve an IVP) with the `Model` by calling the `runModel()` method. One must pass (as an argument to `runModel()`) a vector of "times" (i.e., values of the independent variable) at which values of the state variables and output variables are desired, as shown in the following example command. ```{verbatim} out <- model$runModel(times) ``` The `runModel()` method returns an R "matrix" data structure that includes a column for the independent variable (labeled "time") followed by columns for the state variables and output variables (labeled with their names as assigned in the MCSim model specification text). The matrix has one row for each value of the independent variable listed in the vector argument `times` that was passed to the method `runModel()`. + +## Translating and compiling MCSim model specification text without creating a Model object + +The **MCSimMod** package includes the function `compileModel()`, which can be used to translate and compile MCSim model specification text without creating a `Model` object. This function is called by the `Model` class method `loadModel()` to perform translation and compilation, but it can also be called directly. To use this function, the MCSim model specification text must be supplied as a text file. + +The required arguments for `compileModel()` are: + +* `model_file`, the name of an MCSim model specification file; +* `c_file`, the name of a C source code file to be created by compiling the MCSim model specification file; +* `dll_name`, the name of a DLL or SO file without the extension (".dll" or ".so"); and +* `dll_file`, the name of the same DLL or SO file with the appropriate extension (".dll" or ".so"). + +There is also an optional argument for `compileModel()`: + +* `hash_file`, the name of a file containing a hash key for determining if `model_file` has changed since the previous translation and compilation. + +For example, the following command would use MCSim model specification text in the file `ex.model` to create the other files shown in Figure 3. +```{verbatim} +compileModel("ex.model", "ex_model.c", "ex_model", "ex_model.dll", "ex_model.md5") +``` \ No newline at end of file diff --git a/vignettes/events_demo.Rmd b/vignettes/events_demo.Rmd index 4c0f3a2..48b1217 100644 --- a/vignettes/events_demo.Rmd +++ b/vignettes/events_demo.Rmd @@ -25,7 +25,7 @@ The **MCSimMod** package allows one to solve ordinary differential equation (ODE ## A Classical Pharmacokinetic Model For this demonstration, we will use the classical pharmacokinetic (PK) model illustrated in the figure below. -```{r, echo = FALSE, fig.cap = "A classical PK model", out.width = '100%'} +```{r, echo = FALSE, fig.cap = "A classical PK model", out.width = "100%"} knitr::include_graphics("pk1.png") ``` diff --git a/vignettes/inputs_demo.Rmd b/vignettes/inputs_demo.Rmd index 4f4a529..019f27a 100644 --- a/vignettes/inputs_demo.Rmd +++ b/vignettes/inputs_demo.Rmd @@ -25,7 +25,7 @@ The **MCSimMod** package allows one to solve initial value problems for ordinary ## A Classical Pharmacokinetic Model For this demonstration, we will use the classical pharmacokinetic (PK) model illustrated in the figure below. -```{r, echo = FALSE, fig.cap = "A classical PK model", out.width = '100%'} +```{r, echo = FALSE, fig.cap = "A classical PK model", out.width = "100%"} knitr::include_graphics("pk1.png") ``` diff --git a/vignettes/pk1_demo.Rmd b/vignettes/pk1_demo.Rmd index 1ae765f..5f37ba3 100644 --- a/vignettes/pk1_demo.Rmd +++ b/vignettes/pk1_demo.Rmd @@ -21,7 +21,7 @@ knitr::opts_chunk$set( ## Model Description A pharmacokinetic (PK) model is a mathematical description of the absorption, distribution, metabolism, and excretion of a substance by an organism. The figure below shows a schematic representation of a "one-compartment" classical PK model. -```{r, echo = FALSE, fig.cap = "A classical PK model", out.width = '100%'} +```{r, echo = FALSE, fig.cap = "A classical PK model", out.width = "100%"} knitr::include_graphics("pk1.png") ``` From 295f855452b24cf6e727760f1970bb62503ee94c Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 22 Jul 2025 14:07:41 -0400 Subject: [PATCH 28/69] Used styler to update 'details.Rmd'. --- vignettes/details.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/details.Rmd b/vignettes/details.Rmd index c33abf6..b08b234 100644 --- a/vignettes/details.Rmd +++ b/vignettes/details.Rmd @@ -109,4 +109,4 @@ There is also an optional argument for `compileModel()`: For example, the following command would use MCSim model specification text in the file `ex.model` to create the other files shown in Figure 3. ```{verbatim} compileModel("ex.model", "ex_model.c", "ex_model", "ex_model.dll", "ex_model.md5") -``` \ No newline at end of file +``` From 3eb312d3b0f1a81d140ce6b7656e5ff702cec083 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Tue, 22 Jul 2025 18:08:57 +0000 Subject: [PATCH 29/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 221110 -> 221109 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index 22f5257f5693beecd11918cc716e083aa3737b81..2a70d7fca44d7da2e5aeec16d38b3753f1df21c4 100644 GIT binary patch delta 6838 zcmai#MNk}ofuD9 zr?Ed2jQ;++yTx0PHoInS%e5|6$Sg>8*Q`b(twB>luZsWgCI6os`ORG&7^v|~h97!BI z{Ux^=tN&Qd1>XWuPJ4OjPEJ1~aG9aA>KEiWBmd;?eT#2*GZU8T(HfE%1#NoNI6_M? zu>s?i15#8FQRs=17)-d80=FUL6v)>&wSOOz#;ODOPlE{I)N4#kC*fR1P$Q=@n%MtH z(AaFvE7mGcRaC)lgtzmnpuJ`Bn#yZy5gN03sSk*g^!MuatBH!N{fMri`%&<=Dinno zqu3wogTlBtkyAG>Z2C*23{HvjzeL#-JVewVqUrGfHt4PDxQH2qV!0ukTd2yl&2DYs zH8sa8f>4+F5IeJI&nNksaPn}5i~e#VjC+l;OFdMrU+MAqU+Z-i7V|h>q3SYzREI@T zPHLKlGb_|`#VVi1MRJHpC=1xT^_JbFuY|W|5aH0IHF=lo2A<>vZ zS95e8f%cLxSV!gH5Q 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involving a PBPK model. --- inst/extdata/pbpk_simple.model | 167 ++++++++++++++++ vignettes/pbpk_basic_model_schematic.png | Bin 0 -> 28852 bytes vignettes/pbpk_basic_model_schematic.pptx | Bin 0 -> 42573 bytes vignettes/pbpk_demo.Rmd | 220 ++++++++++++++++++++++ 4 files changed, 387 insertions(+) create mode 100644 inst/extdata/pbpk_simple.model create mode 100644 vignettes/pbpk_basic_model_schematic.png create mode 100644 vignettes/pbpk_basic_model_schematic.pptx create mode 100644 vignettes/pbpk_demo.Rmd diff --git a/inst/extdata/pbpk_simple.model b/inst/extdata/pbpk_simple.model new file mode 100644 index 0000000..d6e0823 --- /dev/null +++ b/inst/extdata/pbpk_simple.model @@ -0,0 +1,167 @@ +#------------------------------------------------------------------------------- +# pbpk_simple.model +# +# A simple PBPK model that describes absorption, distribution, metabolism, and +# excretion of Substance X. +# +# Author: Dustin Kapraun, U.S. EPA, June 2022 +#------------------------------------------------------------------------------- + + +#------------------------------------------------------------------------------- +# STATE VARIABLES for the model (for which ODEs are provided). + +States = { + A_G, # Amount in gut lumen (mg) + A_L, # ... liver (mg) + A_F, # ... fat (mg) + A_AB, # ... arterial blood (mg) + A_VB, # ... venous blood (mg) + A_R, # ... rest of body (mg) + A_dose, # Cumulative amount that has entered organism (mg) + A_m, # Cumulative amount that has been metabolized (mg) + AUC, # Area under the venous blood concentration curve (mg*h/L) +}; + +# End of STATE VARIABLES. +#------------------------------------------------------------------------------- + + +#------------------------------------------------------------------------------- +# OUTPUT VARIABLES for the model (which can be obtained at any point in time +# as analytic functions of state variables, inputs, and parameters). + +Outputs = { + A_tot, # Total amount (mg) + C_L, # Concentration in liver (mg/L) + C_F, # ... fat (mg/L) + C_AB, # ... arterial blood (mg/L) + C_VB, # ... venous blood (mg/L) + C_R, # ... rest of body (mg/L) + R_m, # Rate of metabolism (mg/h) + R_abs # Rate of absorption (mg/h) +}; + +# End of OUTPUT VARIABLES. +#------------------------------------------------------------------------------- + + +#------------------------------------------------------------------------------- +# INPUT VARIABLES for the model (which are independent of other variables, and +# which may vary in time). +Inputs = {}; + +# End of INPUT VARIABLES. +#------------------------------------------------------------------------------- + + +#------------------------------------------------------------------------------- +# PARAMETERS for the model (which are independent of time). + +# Anatomical and physiological parameters. +M = 0.25; # Body weight (kg) +Q_CC = 15.0; # Cardiac output (L/h/kg^0.75) +Q_LC = 0.21; # Proportion of cardiac output to liver +Q_FC = 0.06; # ... to fat +V_LC = 0.04; # Volume fraction (L/kg) of body mass that is liver +V_FC = 0.07; # ... fat +V_ABC = 0.02; # ... arterial blood +V_VBC = 0.05; # ... venous blood + +# Chemical-specific parameters. +P_L = 3.5; # Liver/blood partition coefficient +P_F = 86.5; # Fat/blood partition coefficient +P_R = 2.3; # Rest of body/blood partition coefficient +V_maxC = 10.0; # Maximum metabolic rate constant (mg/h/kg^0.75) +K_m = 6.0; # Affinity constant for saturable metabolism (mg/L) +k_abs = 1.25; # First-order oral absorption rate constant (h^-1) + +# Dosing parameters. +D_oral = 0.0; # Body mass normalized daily oral dose rate (mg/kg/d) +D_IV = 0.0; # Body mass normalized daily IV dose rate (mg/kg/d) + +# Parameters calculated in MODEL INITIALIZATION. +Q_C = 0.0; # Cardiac output (L/h) +Q_L = 0.0; # Blood flow rate to liver (L/h) +Q_F = 0.0; # Blood flow rate to fat (L/h) +Q_RC = 0.0; # Proportion of cardiac output to rest of body +Q_R = 0.0; # Blood flow rate to rest of body (L/h) +V_L = 0.0; # Volume of liver (L) +V_F = 0.0; # Volume of fat (L) +V_AB = 0.0; # Volume of arterial blood (L) +V_VB = 0.0; # Volume of venous blood (L) +V_RC = 0.0; # Volume fraction (L/h) of body mass that is rest +V_R = 0.0; # Volume of rest of body (L) +V_max = 0.0; # Maximum rate of metabolism (mg/h) +R_oral = 0.0; # Oral dose rate (mg/h) +R_IV = 0.0; # IV dose rate (mg/h) + +# End of PARAMETERS. +#------------------------------------------------------------------------------- + + + +#------------------------------------------------------------------------------- +# MODEL INITIALIZATION section. +Initialize { + # Assign an initial value for each state. + A_G = 0.0; + A_L = 0.0; + A_F = 0.0; + A_AB = 0.0; + A_VB = 0.0; + A_R = 0.0; + A_dose = 0.0; + A_m = 0.0; + AUC = 0.0; + + # Calculated paramters. + Q_C = Q_CC * pow(M, 0.75); # Cardiac output (L/h) + Q_L = Q_LC * Q_C; # Blood flow rate to liver (L/h) + Q_F = Q_FC * Q_C; # Blood flow rate to fat (L/h) + Q_RC = 1.0 - (Q_LC + Q_FC); # Proportion of cardiac output to rest + Q_R = Q_RC * Q_C; # Blood flow rate to rest of body (L/h) + V_L = V_LC * M; # Volume of liver (L) + V_F = V_FC * M; # Volume of fat (L) + V_AB = V_ABC * M; # Volume of arterial blood (L) + V_VB = V_VBC * M; # Volume of venous blood (L) + V_RC = 1.0 - (V_LC + V_FC + V_ABC + V_VBC); # Volume fraction (L/h) of rest + V_R = V_RC * M; # Volume of rest of body (L) + V_max = V_maxC * pow(M, 0.75); # Maximum rate of metabolism (mg/h) + R_oral = D_oral * M / 24; # Oral dose rate (mg/h) + R_IV = D_IV * M / 24; # IV dose rate (mg/h) +} +# End of MODEL INITIALIZATION. +#------------------------------------------------------------------------------- + + +#------------------------------------------------------------------------------- +# DYNAMICS section. +Dynamics { + # Time-varying outputs. + A_tot = A_dose - (A_G + A_L + A_F + A_AB + A_VB + A_R) - A_m; + C_L = A_L / V_L; + C_F = A_F / V_F; + C_AB = A_AB / V_AB; + C_VB = A_VB / V_VB; + C_R = A_R / V_R; + R_m = (V_max * C_L / P_L) / (K_m + C_L / P_L); + R_abs = k_abs * A_G; + + # Time rates of change of states (ODEs). + dt(A_G) = R_oral - R_abs; + dt(A_L) = Q_L * (C_AB - C_L / P_L) + R_abs - R_m; + dt(A_F) = Q_F * (C_AB - C_F / P_F); + dt(A_AB) = Q_C * (C_VB - C_AB); + dt(A_VB) = Q_L * C_L / P_L + Q_F * C_F / P_F + Q_R * C_R / P_R - Q_C * C_VB + + R_IV; + dt(A_R) = Q_R * (C_AB - C_R / P_R); + dt(A_dose) = R_oral + R_IV; + dt(A_m) = R_m; + dt(AUC) = C_VB; +} +# End of DYNAMICS. +#------------------------------------------------------------------------------ + + +End. \ No newline at end of file diff --git a/vignettes/pbpk_basic_model_schematic.png b/vignettes/pbpk_basic_model_schematic.png new file mode 100644 index 0000000000000000000000000000000000000000..5359decf5f9d7256847b115b74839e412deba053 GIT binary patch literal 28852 zcmeFZXH-*N*EVVgq$)}iX^KcM(v%Vf5$S>gk!p~R^d>E_Kq4ZbAVj1Ih;#@YLWvTo zp(7wQ1_&(>kQO@M2K0XK_l)oRbH+Q)8E2g5hlRD*nyc(N=bH1n<|g!>t~&i`j?+hu 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z82s4pg^h>#Z5%w5)_)rUhaEm>R^H@sSgZ=oaDSSZFw44%@<>=6f7!a}O{;8j0cVa2 zFL~>I8h->tP9QQ9(f^)ooT_xgge{-aM;)E}JGGID5Cl=N zA38(tAht|vmySH74LfCcB5Gf~y(JqPcA{HfYBV2cSDn_ts_>6pnCJCU866m9@ci< zcYC6vm_57}H*6LIE0M#@Ur zxbNP1^S$$(dDj`GsPl2}^Jd;X=hnII>ruP)eyCxp&q+RWAKA6LmrkW_W|Zo3H8rcd ztkk*M>EY(h$V6qSH&f7e^Prw{P~ygGQBN_PlWEHm+}RvnEq%S`b$GHVJQ26y8_TI& zWO(+rJr?g!s@lz0^hww4g1^3=POYTu_m<=5Q{gfGovZac^aC zZ{vQ>c3NhS`?$h;nE1zQ`99_5kMLfntmkxpY;FZ!w5*g(-xx9KT zkx{~u%efPYjIxki-a3`YD7DDt?K6pt@`YU9JD12P3CQK6qC`fT?URFK6|drjM7ECu ole)_3@}-E5{ + %\VignetteIndexEntry{(9) A Physiologically Based Pharmacokinetic Model} + %\VignetteEngine{knitr::rmarkdown} + %\VignetteEncoding{UTF-8} +--- + +```{r setup, include = FALSE} +knitr::opts_chunk$set( + echo = TRUE, + warning = FALSE, + collapse = TRUE, + comment = "#>" +) +``` + +## Model Description + +Like any pharmacokinetic (PK) model, a physiologically based pharmacokinetic (PBPK) model is a mathematical description of the absorption, distribution, metabolism, and excretion of a substance by an organism. PBPK models differ from classical PK models in that many of their parameters describe actual anatomical and physiological properties of the organism, such as volumes of and blood flow rates to various organs and tissues. Figure 1 shows a schematic representation of a relatively simple PBPK model for "Substance X." +```{r, echo = FALSE, fig.cap = "Figure 1: A simple PBPK model", out.width = "50%"} +knitr::include_graphics("pbpk_basic_model_schematic.png") +``` +Substance X can enter the body through oral and/or intravenous routes and it is eliminated via saturable metabolism in the liver. The kinetics of distribution are assumbed to be "perfusion limited," so concentrations in different tissues depend on steady state concentration ratios, or "partition coefficients," for each type of tissue. + +The state variables for the PBPK model include: + +* $A_\textrm{G}$, the amount (of Substance X) in the gut lumen (mg); +* $A_\textrm{L}$, the amount in the liver (mg); +* $A_\textrm{F}$, the amount in the fat (mg); +* $A_\textrm{AB}$, the amount in the arterial blood (mg); +* $A_\textrm{VB}$, the amount in the venous blood (mg); +* $A_\textrm{R}$, the amount in the rest of body (mg); +* $A_\textrm{dose}$, the cumulative amount that has been dosed (mg); and +* $A_\textrm{m}$, the cumulative amount that has been metabolized (mg). + +The anatomical and physiological parameters are: + +* $M$, the body mass of the organism (kg); +* $Q_\textrm{CC}$, the cardiac output constant (L/h/kg${}^{0.75}$, i.e., liters per hour per kg of body mass to the 3/4 power); +* $Q_\textrm{LC}$, the constant fractional blood flow to the liver; +* $Q_\textrm{FC}$, the constant fractional blood flow to the fat; +* $V_\textrm{LC}$, the constant volume fraction of body mass that is the liver (L/kg); +* $V_\textrm{FC}$, the constant volume fraction of body mass that is the fat (L/kg); +* $V_\textrm{ABC}$, the constant volume fraction of body mass that is the arterial blood (L/kg); and +* $V_\textrm{VBC}$, the constant volume fraction of body mass that is the venous blood (L/kg). + +Values for anatomical and physiological parameters for rats and humans are shown in the following table. + +```{r table1, echo=FALSE, message=FALSE, warnings=FALSE, results='asis'} +tabl <- " +| Parameter | Units | Rat Value | Human Value | +|-------------------|:-----------------:|:---------:|:-----------:| +| $M$ | kg | 0.25 | 80 | +| $Q_\\textrm{CC}$ | L/h/kg${}^{0.75}$ | 15 | 15 | +| $Q_\\textrm{LC}$ | -- | 0.21 | 0.26 | +| $Q_\\textrm{FC}$ | -- | 0.06 | 0.05 | +| $V_\\textrm{LC}$ | L/kg | 0.04 | 0.02 | +| $V_\\textrm{FC}$ | L/kg | 0.07 | 0.21 | +| $V_\\textrm{ABC}$ | L/kg | 0.02 | 0.02 | +| $V_\\textrm{VBC}$ | L/kg | 0.05 | 0.05 | +" +cat(tabl) # Output the table in a format good for HTML/PDF/docx conversion. +``` + +The chemical-specific parameters for Substance X are: + +* $P_\textrm{L} = 3.5$, the liver-to-blood partition coefficient; +* $P_\textrm{F} = 86.5$, the fat-to-blood partition coefficient; +* $P_\textrm{R} = 2.3$, the rest-of-body-to-blood partition coefficient; +* $V_\textrm{maxC} = 10.0$, the maximum metabolic rate constant (mg/h/kg${}^{0.75}$); +* $K_\textrm{m} = 6.0$, the affinity constant for saturable metabolism (mg/L); and +* $k_\textrm{abs} = 1.25$, the first-order oral absorption rate constant (h${}^{-1}$). + +In general, chemical-specific parameters can have different values for different animal species but, in this case, we assume that they have the same values for rats and humans. + +The dosing parameters are: + +* $D_\textrm{oral}$, the body mass normalized daily oral dose rate (mg/kg/d); and +* $D_\textrm{IV}$, the body mass normalized daily intravenous dose rate (mg/kg/d). + +Note that the dosing rates are given in units of mg of Substance X per kg of body mass per day. + +To construct the state equations for the model, the following “calculated parameters” are needed: + +* $Q_\textrm{C} = Q_\textrm{CC} \cdot M^{0.75}$, cardiac output (L/h); +* $Q_\textrm{L} = Q_\textrm{LC} \cdot Q_\textrm{C}$, blood flow rate to the liver (L/h); +* $Q_\textrm{F} = Q_\textrm{FC} \cdot Q_\textrm{C}$, blood flow rate to the fat (L/h); +* $Q_\textrm{RC} = 1.0 - (Q_\textrm{LC} + Q_\textrm{FC})$, constant fractional blood flow to the rest of body; +* $Q_\textrm{R} = Q_\textrm{RC} \cdot Q_\textrm{C}$, blood flow rate to the rest of body (L/h); +* $V_\textrm{L} = V_\textrm{LC} \cdot M$, volume of the liver (L); +* $V_\textrm{F} = V_\textrm{FC} \cdot M$, volume of the fat (L); +* $V_\textrm{AB} = V_\textrm{ABC} \cdot M$, volume of the arterial blood (L); +* $V_\textrm{VB} = V_\textrm{VBC} \cdot M$, volume of the venous blood (L); +* $V_\textrm{RC} = 1.0 - (V_\textrm{LC} + V_\textrm{FC} + V_\textrm{ABC} + V_\textrm{VBC})$, constant volume fraction of body mass that is the rest of body (L/kg); +* $V_\textrm{R} = V_\textrm{RC} \cdot M$, volume of the rest of body (L); +* $V_\textrm{max} = V_\textrm{maxC} \cdot M^{0.75}$, maximum rate of metabolism (mg/h); +* $R_\textrm{oral} = D_\textrm{oral} \cdot M ⁄ 24$, the oral dose rate (mg/h); and +* $R_\textrm{IV} = D_\textrm{IV} \cdot M ⁄ 24$, the intravenous dose rate (mg/h); + +In addition to the model parameters, the following time-varying quantities are needed to construct the state equations: + +* $C_\textrm{L}(t) = \frac{A_\textrm{L}(t))}{V_\textrm{L}}$, the concentration (of Substance X) in the liver (mg/L) at time $t$; +* $C_\textrm{F}(t) = \frac{A_\textrm{F}(t)}{V_\textrm{F}}$, the concentration in the fat (mg/L) at time $t$; +* $C_\textrm{AB}(t) = \frac{A_\textrm{AB}(t)}{V_\textrm{AB}}$, the concentration in the arterial blood (mg/L) at time $t$; +* $C_\textrm{VB}(t) = \frac{A_\textrm{VB}(t)}{V_\textrm{VB}}$, the concentration in the venous blood (mg/L) at time $t$; +* $C_\textrm{R}(t) = \frac{A_\textrm{R}(t)}{V_\textrm{R}}$, the concentration in the rest of body (mg/L) at time $t$; +* $R_\textrm{m}(t) = \frac{V_\textrm{max} \cdot C_\textrm{L}(t) ⁄ P_\textrm{L}}{ K_\textrm{m} + C_\textrm{L}(t) ⁄ P_\textrm{L}}$, the rate of metabolism in the liver (mg/h) at time $t$; and +* $R_\textrm{abs}(t) = k_\textrm{abs} \cdot A_\textrm{G}(t)$, the rate of absorption from the gut lumen to the liver (mg/h) at time $t$. + +The state equations for the PBPK model are: + +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{G}(t) = R_\textrm{oral} - R_\textrm{abs}(t)$; +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{L}(t) = Q_\textrm{L} \cdot \left( C_\textrm{AB}(t) - \frac{C_\textrm{L}(t)}{P_\textrm{L}} \right) + R_\textrm{abs}(t) - R_\textrm{m}(t)$; +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{F}(t) = Q_\textrm{F} \cdot \left( C_\textrm{AB}(t) - \frac{C_\textrm{F}(t)}{P_\textrm{F}} \right)$; +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{AB}(t) = Q_\textrm{C} \cdot \left( C_\textrm{VB}(t) - C_\textrm{AB}(t) \right)$; +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{VB}(t) = Q_\textrm{L} \cdot \frac{C_\textrm{L}(t)}{P_\textrm{L}} + Q_\textrm{F} \cdot \frac{C_\textrm{F}(t)}{P_\textrm{F}} + Q_\textrm{R} \cdot \frac{C_\textrm{R}(t)}{P_\textrm{R}} - Q_\textrm{C} \cdot C_\textrm{VB}(t) + R_\textrm{IV}$; +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{R}(t) = Q_\textrm{R} \cdot \left( C_\textrm{AB}(t) - \frac{C_\textrm{R}(t)}{P_\textrm{R}} \right)$; +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{dose}(t) = R_\textrm{oral} + R_\textrm{IV}$; and +* $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{m}(t) = R_\textrm{m}(t)$. + +In order to solve an initial value problem for the PBPK model, one needs to provide the values of the basic parameters (but not the calculated paramters) and initial values for all the state variables. + +## MCSim Model Specification + +We used the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language to implement the simple PBPK model for Substance X. The complete MCSim model specification file for this model, `pbpk_simple.model`, can be found in the `extdata` subdirectory of the **MCSimMod** package installation directory. + +In addition to the state variables that have already been described, we included a state variable that represents the area under the venous blood concentration vs. time curve (AUC), as this is a quantity that is often computed in pharmacokinetic analyses. The AUC for the period from time $0$ to time $t$ is given by $\textrm{AUC}(t) = \int_0^t C_\textrm{VB}(\tau) \, \textrm{d}\tau$ and thus the state equation for this quantity is +\begin{equation} + \frac{\textrm{d}}{\textrm{d}t} \textrm{AUC}(t) = C_\textrm{VB}(t). +\end{equation} + +Also, in addition to the time-varying quantities previously mentioned, the model includes another output variable, +\begin{equation} + A_\textrm{tot}(t) = A_\textrm{dose}(t) - \left( A_\textrm{G}(t) + A_\textrm{F}(t) + A_\textrm{AB}(t) + A_\textrm{VB}(t) + A_\textrm{R}(t) \right) - A_\textrm{m}(t), +\end{equation} +that represents the total amount of substance that has been "lost" vs. time. This amount is calculated as [total (cumulative) amount that has entered in the organism] - [total amount currently in the organism] - [total (cumulative) amount that has been eliminated from the organism]. Therefore, if the model "conserves mass" as it should, the value of $A_\textrm{tot}(t)$ should be zero (or very close to zero for numerical solutions to an IVP) at all times $t$. + +Note that the model specification file uses text symbols to represent the state variables, output variables, and parameters in the model. For example, the state variable $A_\textrm{L}$ is represented by the text symbol `A_L`, the output variable $C_\textrm{L}$ is represented by the text symbol `C_L`, and the parameter $Q_\textrm{LC}$ is represented by the text symbol `Q_LC`. + +## Building the Model + +First, we load the **MCSimMod** package as follows. +```{r, results = 'hide', message = FALSE} +library(MCSimMod) +``` + +Using the following commands, we create a model object (i.e., an instance of the `Model` class) using the model specification file `pbpk_simple.model` that is included in the **MCSimMod** package. +```{r, results = 'hide'} +# Get the full name of the package directory that contains the example MCSim +# model specification file. +mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") + +# Create a model object using the example MCSim model specification file +# "pbpk_simple.model" included in the MCSimMod package. +pbpk_mod_name <- file.path(mod_path, "pbpk_simple") +pbpk_mod <- createModel(pbpk_mod_name) +``` + +This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. +```{r, results = 'hide', message = FALSE} +# Load the model. +pbpk_mod$loadModel() +``` + +## Verifying Conservation of Mass + +We can demonstrate that the PBPK model for Substance X conserves mass by performing a simulation in which a rat is orally administered 1 mg/kg/d of Substance X and plotting total amount of substance lost, $A_\textrm{tot}(t)$, vs. time, $t$. + +The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. + +```{r} +pbpk_mod$parms +``` + +We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $R_\textrm{oral}$ from 0 to 1. + +```{r} +pbpk_mod$updateParms(c(D_oral = 1)) +``` + +Now, if we examine the values of the model parameters, we can see that the body mass normalized oral administration rate (represented by $D_\textrm{oral}$ and `D_oral`) has been updated from 0 to 1 mg/kg/d and the actual oral administration rate (represented by (represented by $R_\textrm{oral}$ and `R_oral`), which is a calculated parameter, has also been updated (from 0 to approximately 0.0104 mg/h). + +```{r} +pbpk_mod$parms +``` + +We can examine the initial conditions for the state variables in the model using the following command. + +```{r} +pbpk_mod$Y0 +``` + +As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. + +Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can specify the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. + +```{r, results = 'hide'} +times <- seq(from = 0, to = 100, by = 0.1) +``` + +Then, we can perform the simulation and store the results in a "matrix" data structure called `out_oral` as follows. + +```{r, results = 'hide'} +out_oral <- pbpk_mod$runModel(times) +``` + +Finally, we can plot the total amount lost vs. time using the following command. + +```{r, fig.dim = c(6, 4), fig.align = 'center'} +plot(out_oral[, "time"], out_oral[, "A_tot"], + type = "l", lty = 1, lwd = 2, + xlab = "Time (h)", ylab = "Amount (mg)" +) +``` + +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. From 87680c183bb9e3cdcb7d420e143399bcb0f39b07 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 23 Jul 2025 16:37:21 -0400 Subject: [PATCH 31/69] Updated '_pkgdown.yml' to include the new vignette 'pbpk_demo.Rmd'. --- _pkgdown.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/_pkgdown.yml b/_pkgdown.yml index df51aea..ea43364 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -14,3 +14,4 @@ articles: - pk1_demo - inputs_demo - events_demo + - pbpk_demo From 159d7bbc4373d1d9f60207ed78730e52c130d38f Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 10:49:27 -0400 Subject: [PATCH 32/69] Modified description file to add URL for documentation web page. --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index dc22d81..b62cb6c 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -15,7 +15,7 @@ Depends: tools Imports: deSolve -URL: https://CRAN.R-project.org/package=MCSimMod, https://github.com/USEPA/MCSimMod +URL: https://CRAN.R-project.org/package=MCSimMod, https://github.com/USEPA/MCSimMod, https://usepa.github.io/mcsimmod/ License: GPL-3 Encoding: UTF-8 LazyData: true From 5e2941497b23fce5695ee157bf102a7c52df695a Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 11:19:04 -0400 Subject: [PATCH 33/69] Remove one section from 'pbpk_demo.Rmd'. --- vignettes/pbpk_demo.Rmd | 78 ----------------------------------------- 1 file changed, 78 deletions(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 6fa1e83..57da3a6 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -140,81 +140,3 @@ Also, in addition to the time-varying quantities previously mentioned, the model that represents the total amount of substance that has been "lost" vs. time. This amount is calculated as [total (cumulative) amount that has entered in the organism] - [total amount currently in the organism] - [total (cumulative) amount that has been eliminated from the organism]. Therefore, if the model "conserves mass" as it should, the value of $A_\textrm{tot}(t)$ should be zero (or very close to zero for numerical solutions to an IVP) at all times $t$. Note that the model specification file uses text symbols to represent the state variables, output variables, and parameters in the model. For example, the state variable $A_\textrm{L}$ is represented by the text symbol `A_L`, the output variable $C_\textrm{L}$ is represented by the text symbol `C_L`, and the parameter $Q_\textrm{LC}$ is represented by the text symbol `Q_LC`. - -## Building the Model - -First, we load the **MCSimMod** package as follows. -```{r, results = 'hide', message = FALSE} -library(MCSimMod) -``` - -Using the following commands, we create a model object (i.e., an instance of the `Model` class) using the model specification file `pbpk_simple.model` that is included in the **MCSimMod** package. -```{r, results = 'hide'} -# Get the full name of the package directory that contains the example MCSim -# model specification file. -mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") - -# Create a model object using the example MCSim model specification file -# "pbpk_simple.model" included in the MCSimMod package. -pbpk_mod_name <- file.path(mod_path, "pbpk_simple") -pbpk_mod <- createModel(pbpk_mod_name) -``` - -This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. -```{r, results = 'hide', message = FALSE} -# Load the model. -pbpk_mod$loadModel() -``` - -## Verifying Conservation of Mass - -We can demonstrate that the PBPK model for Substance X conserves mass by performing a simulation in which a rat is orally administered 1 mg/kg/d of Substance X and plotting total amount of substance lost, $A_\textrm{tot}(t)$, vs. time, $t$. - -The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. - -```{r} -pbpk_mod$parms -``` - -We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $R_\textrm{oral}$ from 0 to 1. - -```{r} -pbpk_mod$updateParms(c(D_oral = 1)) -``` - -Now, if we examine the values of the model parameters, we can see that the body mass normalized oral administration rate (represented by $D_\textrm{oral}$ and `D_oral`) has been updated from 0 to 1 mg/kg/d and the actual oral administration rate (represented by (represented by $R_\textrm{oral}$ and `R_oral`), which is a calculated parameter, has also been updated (from 0 to approximately 0.0104 mg/h). - -```{r} -pbpk_mod$parms -``` - -We can examine the initial conditions for the state variables in the model using the following command. - -```{r} -pbpk_mod$Y0 -``` - -As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. - -Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can specify the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. - -```{r, results = 'hide'} -times <- seq(from = 0, to = 100, by = 0.1) -``` - -Then, we can perform the simulation and store the results in a "matrix" data structure called `out_oral` as follows. - -```{r, results = 'hide'} -out_oral <- pbpk_mod$runModel(times) -``` - -Finally, we can plot the total amount lost vs. time using the following command. - -```{r, fig.dim = c(6, 4), fig.align = 'center'} -plot(out_oral[, "time"], out_oral[, "A_tot"], - type = "l", lty = 1, lwd = 2, - xlab = "Time (h)", ylab = "Amount (mg)" -) -``` - -Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. From 66dd00d599f9df9ba54f3108764a4353cd0ace20 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 11:26:36 -0400 Subject: [PATCH 34/69] Removed documentation URL from DESCRIPTION file. --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index b62cb6c..dc22d81 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -15,7 +15,7 @@ Depends: tools Imports: deSolve -URL: https://CRAN.R-project.org/package=MCSimMod, https://github.com/USEPA/MCSimMod, https://usepa.github.io/mcsimmod/ +URL: https://CRAN.R-project.org/package=MCSimMod, https://github.com/USEPA/MCSimMod License: GPL-3 Encoding: UTF-8 LazyData: true From 95b718785e7e8813d73efbefc41c7579a666a41e Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 11:57:45 -0400 Subject: [PATCH 35/69] Added some lines back to 'pbpk_demo.Rmd'. --- vignettes/pbpk_demo.Rmd | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 57da3a6..96d4c08 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -140,3 +140,23 @@ Also, in addition to the time-varying quantities previously mentioned, the model that represents the total amount of substance that has been "lost" vs. time. This amount is calculated as [total (cumulative) amount that has entered in the organism] - [total amount currently in the organism] - [total (cumulative) amount that has been eliminated from the organism]. Therefore, if the model "conserves mass" as it should, the value of $A_\textrm{tot}(t)$ should be zero (or very close to zero for numerical solutions to an IVP) at all times $t$. Note that the model specification file uses text symbols to represent the state variables, output variables, and parameters in the model. For example, the state variable $A_\textrm{L}$ is represented by the text symbol `A_L`, the output variable $C_\textrm{L}$ is represented by the text symbol `C_L`, and the parameter $Q_\textrm{LC}$ is represented by the text symbol `Q_LC`. + +## Building the Model + +First, we load the **MCSimMod** package as follows. +```{r, results = 'hide', message = FALSE} +library(MCSimMod) +``` + +Using the following commands, we create a model object (i.e., an instance of the `Model` class) using the model specification file `pbpk_simple.model` that is included in the **MCSimMod** package. +```{r, results = 'hide'} +# Get the full name of the package directory that contains the example MCSim +# model specification file. +mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") + +# Create a model object using the example MCSim model specification file +# "pbpk_simple.model" included in the MCSimMod package. +pbpk_mod_name <- file.path(mod_path, "pbpk_simple") +pbpk_mod <- createModel(pbpk_mod_name) +``` + From 988555142694942ac586c7fa17f3576bde14f566 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 12:05:41 -0400 Subject: [PATCH 36/69] Added some more lines back to 'pbpk_demo.Rmd'. --- vignettes/pbpk_demo.Rmd | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 96d4c08..af17512 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -160,3 +160,8 @@ pbpk_mod_name <- file.path(mod_path, "pbpk_simple") pbpk_mod <- createModel(pbpk_mod_name) ``` +This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. +```{r, results = 'hide', message = FALSE} +# Load the model. +pbpk_mod$loadModel() +``` From 0aa5dffa6034651e6d7f21071dff8fff4b5f7765 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 13:06:02 -0400 Subject: [PATCH 37/69] Removed line with 'loadModel()' from 'pbpk_demo.Rmd'. --- vignettes/pbpk_demo.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index af17512..51eee4f 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -163,5 +163,5 @@ pbpk_mod <- createModel(pbpk_mod_name) This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. ```{r, results = 'hide', message = FALSE} # Load the model. -pbpk_mod$loadModel() +# pbpk_mod$loadModel() ``` From fb4119ce8dd48c33ef5dc6521823792f29c7e49c Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 14:48:42 -0400 Subject: [PATCH 38/69] Modified 'compileModel.R' for more complete logging of the model translation step. Added all lines back to 'pbpk_demo.Rmd'. --- R/compileModel.R | 39 +++++++++++++++++------------ vignettes/pbpk_demo.Rmd | 55 ++++++++++++++++++++++++++++++++++++++++- 2 files changed, 77 insertions(+), 17 deletions(-) diff --git a/R/compileModel.R b/R/compileModel.R index a28e199..e53e291 100644 --- a/R/compileModel.R +++ b/R/compileModel.R @@ -32,14 +32,15 @@ compileModel <- function(model_file, c_file, dll_name, dll_file, hash_file = NUL sink() close(text_conn) mod_output <- paste(mod_output, collapse = "\n") + + # Save the translator output to a file. + temp_directory <- tempdir() + out_file <- file.path(temp_directory, "mod_output.txt") + write(mod_output, file = out_file) - # Check to see if there was an error during translation. If so, save the - # translator output to a file, print a message about its location, and stop - # execution. + # Check to see if there was an error during translation. If so, print a + # message about the location of the translation log file and stop execution. if (grepl("*** Error:", mod_output, fixed = TRUE)) { - temp_directory <- tempdir() - out_file <- file.path(temp_directory, "mod_output.txt") - write(mod_output, file = out_file) stop( "An error was identified when translating the MCSim model specification ", "text to C. Full details are available in the file ", @@ -47,17 +48,23 @@ compileModel <- function(model_file, c_file, dll_name, dll_file, hash_file = NUL ) } - # Check to see if there was a warning during translation. If so, save the - # translator output to a file, print a message about its location, and raise a - # warning. - if (grepl("*** Warning:", mod_output, fixed = TRUE)) { - temp_directory <- tempdir() - out_file <- file.path(temp_directory, "mod_output.txt") - write(mod_output, file = out_file) + # Check to see if there was a warning during translation. If so, print a + # message about the location of the translation log file and raise a warning. + else if (grepl("*** Warning:", mod_output, fixed = TRUE)) { warning( "A warning was identified when translating the MCSim model ", "specification text to C. Full details are available in the file ", - normalizePath(out_file), "." + normalizePath(out_file), ".\n" + ) + } + + # If there was no error or warning during translation, just print a message + # about the location of the translation log file. + else { + message( + "Translation of model specification text complete. Full details are ", + "available in the file ", + normalizePath(out_file), ".\n" ) } @@ -76,7 +83,7 @@ compileModel <- function(model_file, c_file, dll_name, dll_file, hash_file = NUL write(compiler_output, file = out_file) message( "C compilation complete. Full details are available in the file ", - normalizePath(out_file), "." + normalizePath(out_file), ".\n" ) # If hash file name was provided, create a hash (md5 sum) for the model file @@ -86,7 +93,7 @@ compileModel <- function(model_file, c_file, dll_name, dll_file, hash_file = NUL write(file_hash, file = hash_file) message( "Hash created and saved in the file ", normalizePath(hash_file), - "." + ".\n" ) } } diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 51eee4f..b25c708 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -163,5 +163,58 @@ pbpk_mod <- createModel(pbpk_mod_name) This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. ```{r, results = 'hide', message = FALSE} # Load the model. -# pbpk_mod$loadModel() +pbpk_mod$loadModel() ``` + +## Verifying Conservation of Mass + +We can demonstrate that the PBPK model for Substance X conserves mass by performing a simulation in which a rat is orally administered 1 mg/kg/d of Substance X and plotting total amount of substance lost, $A_\textrm{tot}(t)$, vs. time, $t$. + +The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. + +```{r} +pbpk_mod$parms +``` + +We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $R_\textrm{oral}$ from 0 to 1. + +```{r} +pbpk_mod$updateParms(c(D_oral = 1)) +``` + +Now, if we examine the values of the model parameters, we can see that the body mass normalized oral administration rate (represented by $D_\textrm{oral}$ and `D_oral`) has been updated from 0 to 1 mg/kg/d and the actual oral administration rate (represented by (represented by $R_\textrm{oral}$ and `R_oral`), which is a calculated parameter, has also been updated (from 0 to approximately 0.0104 mg/h). + +```{r} +pbpk_mod$parms +``` + +We can examine the initial conditions for the state variables in the model using the following command. + +```{r} +pbpk_mod$Y0 +``` + +As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. + +Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can specify the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. + +```{r, results = 'hide'} +times <- seq(from = 0, to = 100, by = 0.1) +``` + +Then, we can perform the simulation and store the results in a "matrix" data structure called `out_oral` as follows. + +```{r, results = 'hide'} +out_oral <- pbpk_mod$runModel(times) +``` + +Finally, we can plot the total amount lost vs. time using the following command. + +```{r, fig.dim = c(6, 4), fig.align = 'center'} +plot(out_oral[, "time"], out_oral[, "A_tot"], + type = "l", lty = 1, lwd = 2, + xlab = "Time (h)", ylab = "Amount (mg)" +) +``` + +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. \ No newline at end of file From fbe23d9e2cad148ffca8965d5130eb507f135538 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 14:52:48 -0400 Subject: [PATCH 39/69] Ran styler::style_pkg(). --- R/compileModel.R | 4 ++-- vignettes/pbpk_demo.Rmd | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/R/compileModel.R b/R/compileModel.R index e53e291..64932c0 100644 --- a/R/compileModel.R +++ b/R/compileModel.R @@ -32,7 +32,7 @@ compileModel <- function(model_file, c_file, dll_name, dll_file, hash_file = NUL sink() close(text_conn) mod_output <- paste(mod_output, collapse = "\n") - + # Save the translator output to a file. temp_directory <- tempdir() out_file <- file.path(temp_directory, "mod_output.txt") @@ -57,7 +57,7 @@ compileModel <- function(model_file, c_file, dll_name, dll_file, hash_file = NUL normalizePath(out_file), ".\n" ) } - + # If there was no error or warning during translation, just print a message # about the location of the translation log file. else { diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index b25c708..6fa1e83 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -217,4 +217,4 @@ plot(out_oral[, "time"], out_oral[, "A_tot"], ) ``` -Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. \ No newline at end of file +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. From 08ed74da0e4dbce7f6f460793dcd46104a9b6f99 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 14:57:45 -0400 Subject: [PATCH 40/69] Updated 'main.yml' to use 'windows-2025' instead of 'windows-2022'. --- .github/workflows/main.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 4c5bb24..eb51976 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -20,7 +20,7 @@ jobs: matrix: config: - {os: ubuntu-24.04, r: 'release'} #ensures we are running with a recent version of gcc similar to CRAN - - {os: windows-2022, r: 'release'} + - {os: windows-2025, r: 'release'} env: R_KEEP_PKG_SOURCE: yes steps: From a453bfe595281e657c2760932c0da52bff11f7bd Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 15:10:28 -0400 Subject: [PATCH 41/69] Added debug script to 'main.yml'. --- .github/workflows/main.yml | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index eb51976..ceaad49 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -40,6 +40,16 @@ jobs: run: | R -e "styler::style_pkg('.')" git diff --exit-code --compact-summary || { echo "Code formatting failed; run 'styler::style_pkg()'"; exit 1; } + - name: Debug Issue with PBPK Vignette + shell: Rscript {0} + run: | + devtools::build() + devtools::install() + library(MCSimMod) + mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") + pbpk_mod_name <- file.path(mod_path, "pbpk_simple") + pbpk_mod <- createModel(pbpk_mod_name) + pbpk_mod$loadModel() - name: Check Package uses: r-lib/actions/check-r-package@v2 - name: Test Coverage From 9798ebd68b1ddf30ded33070e79b54672343143e Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 15:35:11 -0400 Subject: [PATCH 42/69] Updated 'main.yml' to modify testing. --- .github/workflows/main.yml | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index ceaad49..f15573c 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -20,7 +20,7 @@ jobs: matrix: config: - {os: ubuntu-24.04, r: 'release'} #ensures we are running with a recent version of gcc similar to CRAN - - {os: windows-2025, r: 'release'} + - {os: windows-2022, r: 'release'} env: R_KEEP_PKG_SOURCE: yes steps: @@ -43,13 +43,8 @@ jobs: - name: Debug Issue with PBPK Vignette shell: Rscript {0} run: | + devtools::document() devtools::build() - devtools::install() - library(MCSimMod) - mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") - pbpk_mod_name <- file.path(mod_path, "pbpk_simple") - pbpk_mod <- createModel(pbpk_mod_name) - pbpk_mod$loadModel() - name: Check Package uses: r-lib/actions/check-r-package@v2 - name: Test Coverage From f694060c7da3811f03c1f570b398b337798e9651 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 16:55:34 -0400 Subject: [PATCH 43/69] Simplified 'pbpk_simple.model' for debugging/testing. --- .github/workflows/main.yml | 5 ---- inst/extdata/pbpk_simple.model | 43 ++-------------------------------- vignettes/pbpk_demo.Rmd | 2 +- 3 files changed, 3 insertions(+), 47 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index f15573c..4c5bb24 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -40,11 +40,6 @@ jobs: run: | R -e "styler::style_pkg('.')" git diff --exit-code --compact-summary || { echo "Code formatting failed; run 'styler::style_pkg()'"; exit 1; } - - name: Debug Issue with PBPK Vignette - shell: Rscript {0} - run: | - devtools::document() - devtools::build() - name: Check Package uses: r-lib/actions/check-r-package@v2 - name: Test Coverage diff --git a/inst/extdata/pbpk_simple.model b/inst/extdata/pbpk_simple.model index d6e0823..48611d4 100644 --- a/inst/extdata/pbpk_simple.model +++ b/inst/extdata/pbpk_simple.model @@ -13,14 +13,6 @@ States = { A_G, # Amount in gut lumen (mg) - A_L, # ... liver (mg) - A_F, # ... fat (mg) - A_AB, # ... arterial blood (mg) - A_VB, # ... venous blood (mg) - A_R, # ... rest of body (mg) - A_dose, # Cumulative amount that has entered organism (mg) - A_m, # Cumulative amount that has been metabolized (mg) - AUC, # Area under the venous blood concentration curve (mg*h/L) }; # End of STATE VARIABLES. @@ -33,13 +25,6 @@ States = { Outputs = { A_tot, # Total amount (mg) - C_L, # Concentration in liver (mg/L) - C_F, # ... fat (mg/L) - C_AB, # ... arterial blood (mg/L) - C_VB, # ... venous blood (mg/L) - C_R, # ... rest of body (mg/L) - R_m, # Rate of metabolism (mg/h) - R_abs # Rate of absorption (mg/h) }; # End of OUTPUT VARIABLES. @@ -106,14 +91,6 @@ R_IV = 0.0; # IV dose rate (mg/h) Initialize { # Assign an initial value for each state. A_G = 0.0; - A_L = 0.0; - A_F = 0.0; - A_AB = 0.0; - A_VB = 0.0; - A_R = 0.0; - A_dose = 0.0; - A_m = 0.0; - AUC = 0.0; # Calculated paramters. Q_C = Q_CC * pow(M, 0.75); # Cardiac output (L/h) @@ -139,26 +116,10 @@ Initialize { # DYNAMICS section. Dynamics { # Time-varying outputs. - A_tot = A_dose - (A_G + A_L + A_F + A_AB + A_VB + A_R) - A_m; - C_L = A_L / V_L; - C_F = A_F / V_F; - C_AB = A_AB / V_AB; - C_VB = A_VB / V_VB; - C_R = A_R / V_R; - R_m = (V_max * C_L / P_L) / (K_m + C_L / P_L); - R_abs = k_abs * A_G; + A_tot = 0; # Time rates of change of states (ODEs). - dt(A_G) = R_oral - R_abs; - dt(A_L) = Q_L * (C_AB - C_L / P_L) + R_abs - R_m; - dt(A_F) = Q_F * (C_AB - C_F / P_F); - dt(A_AB) = Q_C * (C_VB - C_AB); - dt(A_VB) = Q_L * C_L / P_L + Q_F * C_F / P_F + Q_R * C_R / P_R - Q_C * C_VB - + R_IV; - dt(A_R) = Q_R * (C_AB - C_R / P_R); - dt(A_dose) = R_oral + R_IV; - dt(A_m) = R_m; - dt(AUC) = C_VB; + dt(A_G) = 0; } # End of DYNAMICS. #------------------------------------------------------------------------------ diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 6fa1e83..b25c708 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -217,4 +217,4 @@ plot(out_oral[, "time"], out_oral[, "A_tot"], ) ``` -Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. \ No newline at end of file From 9900f5e606dfa1ce57989d918901e75370f407d9 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 28 Jul 2025 17:10:07 -0400 Subject: [PATCH 44/69] Ran styler::style_pkg(). --- vignettes/pbpk_demo.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index b25c708..6fa1e83 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -217,4 +217,4 @@ plot(out_oral[, "time"], out_oral[, "A_tot"], ) ``` -Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. \ No newline at end of file +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. From 7b4bba53713e04fd73ad48a9c2c5fdcecacaa760 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 29 Jul 2025 08:48:57 -0400 Subject: [PATCH 45/69] Removed some lines from 'pbpk_demo.Rmd' for debugging. --- vignettes/pbpk_demo.Rmd | 59 ----------------------------------------- 1 file changed, 59 deletions(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 6fa1e83..ba8421e 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -159,62 +159,3 @@ mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") pbpk_mod_name <- file.path(mod_path, "pbpk_simple") pbpk_mod <- createModel(pbpk_mod_name) ``` - -This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. -```{r, results = 'hide', message = FALSE} -# Load the model. -pbpk_mod$loadModel() -``` - -## Verifying Conservation of Mass - -We can demonstrate that the PBPK model for Substance X conserves mass by performing a simulation in which a rat is orally administered 1 mg/kg/d of Substance X and plotting total amount of substance lost, $A_\textrm{tot}(t)$, vs. time, $t$. - -The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. - -```{r} -pbpk_mod$parms -``` - -We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $R_\textrm{oral}$ from 0 to 1. - -```{r} -pbpk_mod$updateParms(c(D_oral = 1)) -``` - -Now, if we examine the values of the model parameters, we can see that the body mass normalized oral administration rate (represented by $D_\textrm{oral}$ and `D_oral`) has been updated from 0 to 1 mg/kg/d and the actual oral administration rate (represented by (represented by $R_\textrm{oral}$ and `R_oral`), which is a calculated parameter, has also been updated (from 0 to approximately 0.0104 mg/h). - -```{r} -pbpk_mod$parms -``` - -We can examine the initial conditions for the state variables in the model using the following command. - -```{r} -pbpk_mod$Y0 -``` - -As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. - -Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can specify the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. - -```{r, results = 'hide'} -times <- seq(from = 0, to = 100, by = 0.1) -``` - -Then, we can perform the simulation and store the results in a "matrix" data structure called `out_oral` as follows. - -```{r, results = 'hide'} -out_oral <- pbpk_mod$runModel(times) -``` - -Finally, we can plot the total amount lost vs. time using the following command. - -```{r, fig.dim = c(6, 4), fig.align = 'center'} -plot(out_oral[, "time"], out_oral[, "A_tot"], - type = "l", lty = 1, lwd = 2, - xlab = "Time (h)", ylab = "Amount (mg)" -) -``` - -Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. From 2ae5f20522bb346784ddb0feaeeff9c7dafd7458 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 29 Jul 2025 09:08:11 -0400 Subject: [PATCH 46/69] Removed lines from 'pbpk_simple.model' for debugging. --- inst/extdata/pbpk_simple.model | 12 +++---- vignettes/pbpk_demo.Rmd | 59 ++++++++++++++++++++++++++++++++++ 2 files changed, 65 insertions(+), 6 deletions(-) diff --git a/inst/extdata/pbpk_simple.model b/inst/extdata/pbpk_simple.model index 48611d4..6e43864 100644 --- a/inst/extdata/pbpk_simple.model +++ b/inst/extdata/pbpk_simple.model @@ -93,18 +93,18 @@ Initialize { A_G = 0.0; # Calculated paramters. - Q_C = Q_CC * pow(M, 0.75); # Cardiac output (L/h) + # Q_C = Q_CC * pow(M, 0.75); # Cardiac output (L/h) Q_L = Q_LC * Q_C; # Blood flow rate to liver (L/h) Q_F = Q_FC * Q_C; # Blood flow rate to fat (L/h) - Q_RC = 1.0 - (Q_LC + Q_FC); # Proportion of cardiac output to rest - Q_R = Q_RC * Q_C; # Blood flow rate to rest of body (L/h) + # Q_RC = 1.0 - (Q_LC + Q_FC); # Proportion of cardiac output to rest + # Q_R = Q_RC * Q_C; # Blood flow rate to rest of body (L/h) V_L = V_LC * M; # Volume of liver (L) V_F = V_FC * M; # Volume of fat (L) V_AB = V_ABC * M; # Volume of arterial blood (L) V_VB = V_VBC * M; # Volume of venous blood (L) - V_RC = 1.0 - (V_LC + V_FC + V_ABC + V_VBC); # Volume fraction (L/h) of rest - V_R = V_RC * M; # Volume of rest of body (L) - V_max = V_maxC * pow(M, 0.75); # Maximum rate of metabolism (mg/h) + # V_RC = 1.0 - (V_LC + V_FC + V_ABC + V_VBC); # Volume fraction (L/h) of rest + # V_R = V_RC * M; # Volume of rest of body (L) + # V_max = V_maxC * pow(M, 0.75); # Maximum rate of metabolism (mg/h) R_oral = D_oral * M / 24; # Oral dose rate (mg/h) R_IV = D_IV * M / 24; # IV dose rate (mg/h) } diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index ba8421e..6fa1e83 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -159,3 +159,62 @@ mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") pbpk_mod_name <- file.path(mod_path, "pbpk_simple") pbpk_mod <- createModel(pbpk_mod_name) ``` + +This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. +```{r, results = 'hide', message = FALSE} +# Load the model. +pbpk_mod$loadModel() +``` + +## Verifying Conservation of Mass + +We can demonstrate that the PBPK model for Substance X conserves mass by performing a simulation in which a rat is orally administered 1 mg/kg/d of Substance X and plotting total amount of substance lost, $A_\textrm{tot}(t)$, vs. time, $t$. + +The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. + +```{r} +pbpk_mod$parms +``` + +We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $R_\textrm{oral}$ from 0 to 1. + +```{r} +pbpk_mod$updateParms(c(D_oral = 1)) +``` + +Now, if we examine the values of the model parameters, we can see that the body mass normalized oral administration rate (represented by $D_\textrm{oral}$ and `D_oral`) has been updated from 0 to 1 mg/kg/d and the actual oral administration rate (represented by (represented by $R_\textrm{oral}$ and `R_oral`), which is a calculated parameter, has also been updated (from 0 to approximately 0.0104 mg/h). + +```{r} +pbpk_mod$parms +``` + +We can examine the initial conditions for the state variables in the model using the following command. + +```{r} +pbpk_mod$Y0 +``` + +As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. + +Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can specify the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. + +```{r, results = 'hide'} +times <- seq(from = 0, to = 100, by = 0.1) +``` + +Then, we can perform the simulation and store the results in a "matrix" data structure called `out_oral` as follows. + +```{r, results = 'hide'} +out_oral <- pbpk_mod$runModel(times) +``` + +Finally, we can plot the total amount lost vs. time using the following command. + +```{r, fig.dim = c(6, 4), fig.align = 'center'} +plot(out_oral[, "time"], out_oral[, "A_tot"], + type = "l", lty = 1, lwd = 2, + xlab = "Time (h)", ylab = "Amount (mg)" +) +``` + +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. From e528d5835cbbdc60a70832adbbc18e90bc747a8b Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 29 Jul 2025 14:51:56 -0400 Subject: [PATCH 47/69] Updated 'pbpk_demo.Rmd' and 'pbpk_simple.model'. --- inst/extdata/pbpk_simple.model | 60 ++++++++++++++++++++++++++++------ vignettes/pbpk_demo.Rmd | 53 +++++++++++++++++++++++++++--- 2 files changed, 98 insertions(+), 15 deletions(-) diff --git a/inst/extdata/pbpk_simple.model b/inst/extdata/pbpk_simple.model index 6e43864..a5f1cc3 100644 --- a/inst/extdata/pbpk_simple.model +++ b/inst/extdata/pbpk_simple.model @@ -13,6 +13,14 @@ States = { A_G, # Amount in gut lumen (mg) + A_L, # ... liver (mg) + A_F, # ... fat (mg) + A_AB, # ... arterial blood (mg) + A_VB, # ... venous blood (mg) + A_R, # ... rest of body (mg) + A_dose, # Cumulative amount that has entered organism (mg) + A_m, # Cumulative amount that has been metabolized (mg) + AUC, # Area under the venous blood concentration curve (mg*h/L) }; # End of STATE VARIABLES. @@ -25,6 +33,13 @@ States = { Outputs = { A_tot, # Total amount (mg) + C_L, # Concentration in liver (mg/L) + C_F, # ... fat (mg/L) + C_AB, # ... arterial blood (mg/L) + C_VB, # ... venous blood (mg/L) + C_R, # ... rest of body (mg/L) + R_m, # Rate of metabolism (mg/h) + R_abs, # Rate of absorption (mg/h) }; # End of OUTPUT VARIABLES. @@ -91,23 +106,32 @@ R_IV = 0.0; # IV dose rate (mg/h) Initialize { # Assign an initial value for each state. A_G = 0.0; - - # Calculated paramters. - # Q_C = Q_CC * pow(M, 0.75); # Cardiac output (L/h) + A_L = 0.0; + A_F = 0.0; + A_AB = 0.0; + A_VB = 0.0; + A_R = 0.0; + A_dose = 0.0; + A_m = 0.0; + AUC = 0.0; + + # Calculated parameters. + Q_C = Q_CC * pow(M, 0.75); # Cardiac output (L/h) Q_L = Q_LC * Q_C; # Blood flow rate to liver (L/h) Q_F = Q_FC * Q_C; # Blood flow rate to fat (L/h) - # Q_RC = 1.0 - (Q_LC + Q_FC); # Proportion of cardiac output to rest - # Q_R = Q_RC * Q_C; # Blood flow rate to rest of body (L/h) + Q_RC = 1.0 - (Q_LC + Q_FC); # Proportion of cardiac output to rest + Q_R = Q_RC * Q_C; # Blood flow rate to rest of body (L/h) V_L = V_LC * M; # Volume of liver (L) V_F = V_FC * M; # Volume of fat (L) V_AB = V_ABC * M; # Volume of arterial blood (L) V_VB = V_VBC * M; # Volume of venous blood (L) - # V_RC = 1.0 - (V_LC + V_FC + V_ABC + V_VBC); # Volume fraction (L/h) of rest - # V_R = V_RC * M; # Volume of rest of body (L) - # V_max = V_maxC * pow(M, 0.75); # Maximum rate of metabolism (mg/h) + V_RC = 1.0 - (V_LC + V_FC + V_ABC + V_VBC); # Volume fraction (L/h) of rest + V_R = V_RC * M; # Volume of rest of body (L) + V_max = V_maxC * pow(M, 0.75); # Maximum rate of metabolism (mg/h) R_oral = D_oral * M / 24; # Oral dose rate (mg/h) R_IV = D_IV * M / 24; # IV dose rate (mg/h) } + # End of MODEL INITIALIZATION. #------------------------------------------------------------------------------- @@ -116,10 +140,26 @@ Initialize { # DYNAMICS section. Dynamics { # Time-varying outputs. - A_tot = 0; + A_tot = A_dose - (A_G + A_L + A_F + A_AB + A_VB + A_R) - A_m; + C_L = A_L / V_L; + C_F = A_F / V_F; + C_AB = A_AB / V_AB; + C_VB = A_VB / V_VB; + C_R = A_R / V_R; + R_m = (V_max * C_L / P_L) / (K_m + C_L / P_L); + R_abs = k_abs * A_G; # Time rates of change of states (ODEs). - dt(A_G) = 0; + dt(A_G) = R_oral - R_abs; + dt(A_L) = Q_L * (C_AB - C_L / P_L) + R_abs - R_m; + dt(A_F) = Q_F * (C_AB - C_F / P_F); + dt(A_AB) = Q_C * (C_VB - C_AB); + dt(A_VB) = Q_L * C_L / P_L + Q_F * C_F / P_F + Q_R * C_R / P_R - Q_C * C_VB + + R_IV; + dt(A_R) = Q_R * (C_AB - C_R / P_R); + dt(A_dose) = R_oral + R_IV; + dt(A_m) = R_m; + dt(AUC) = C_VB; } # End of DYNAMICS. #------------------------------------------------------------------------------ diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 6fa1e83..9a0c274 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -122,7 +122,7 @@ The state equations for the PBPK model are: * $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{dose}(t) = R_\textrm{oral} + R_\textrm{IV}$; and * $\frac{\textrm{d}}{\textrm{d}t} A_\textrm{m}(t) = R_\textrm{m}(t)$. -In order to solve an initial value problem for the PBPK model, one needs to provide the values of the basic parameters (but not the calculated paramters) and initial values for all the state variables. +In order to solve an initial value problem for the PBPK model, one needs to provide the values of the basic parameters (but not the calculated parameters) and initial values for all the state variables. ## MCSim Model Specification @@ -170,13 +170,13 @@ pbpk_mod$loadModel() We can demonstrate that the PBPK model for Substance X conserves mass by performing a simulation in which a rat is orally administered 1 mg/kg/d of Substance X and plotting total amount of substance lost, $A_\textrm{tot}(t)$, vs. time, $t$. -The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. +The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat, and these are the values that are assigned to the parameters when one calls the `loadModel()` method. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. ```{r} pbpk_mod$parms ``` -We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $R_\textrm{oral}$ from 0 to 1. +We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $D_\textrm{oral}$ from 0 to 1. ```{r} pbpk_mod$updateParms(c(D_oral = 1)) @@ -196,7 +196,7 @@ pbpk_mod$Y0 As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. -Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can specify the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. +Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can create a vector of desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. ```{r, results = 'hide'} times <- seq(from = 0, to = 100, by = 0.1) @@ -217,4 +217,47 @@ plot(out_oral[, "time"], out_oral[, "A_tot"], ) ``` -Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be tuned using arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. +Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all time points examined. The degree of "closeness" to zero is determined by the numerical precision of the ODE solver, which can be adjusted using the arguments `rtol` and `atol` passed through `runModel()` to the `deSolve` function `ode`. Further details about these arguments can be found the documentation for the `deSolve` package. + +## Verifying Conservation of Flow + +We can also verify that the total blood flow to the non-blood compartments in our PBPK model equals the total cardiac output using the following commands. + +```{r} +cat( + "Total blood flow to compartments:", pbpk_mod$parms[["Q_L"]] + pbpk_mod$parms[["Q_F"]] + pbpk_mod$parms[["Q_R"]], + "L/h\n" +) +cat("Total cardiac output:", pbpk_mod$parms[["Q_C"]], "L/h\n") +``` + +## Examining the Simulation Results + +After performing a simulation and storing the results (in this case, in `out_oral`), we can create visual representations of these results. For example, we can plot the venous blood concentration vs. time using the following commands. + +```{r, fig.dim = c(6, 4), fig.align = 'center'} +plot(out_oral[, "time"], out_oral[, "C_VB"], + type = "l", lty = 1, lwd = 2, + xlab = "Time (h)", ylab = "Concentration (mg/L)" +) +``` + +We can plot the concentrations in all non-blood compartments (on a logarithmic scale) as follows. + +```{r, fig.dim = c(6, 4), fig.align = 'center'} +plot(out_oral[, "time"], out_oral[, "C_L"], + type = "l", lty = 1, lwd = 2, + log = "y", ylim = c(0.0001, 10), + xlab = "Time (h)", ylab = "Concentration (mg/L)" +) +lines(out_oral[, "time"], out_oral[, "C_F"], + lty = 2, lwd = 2 +) +lines(out_oral[, "time"], out_oral[, "C_R"], + lty = 3, lwd = 2 +) +legend("bottomright", + legend = c("Liver", "Fat", "Rest of Body"), + lty = c(1, 2, 3), lwd = 2 +) +``` From 72ce6bd63719be8ac8b62b6d56c89e0e167b5583 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 29 Jul 2025 15:04:16 -0400 Subject: [PATCH 48/69] Modified 'main.yml' so that continuous integration checks are only performed on Unix (not on Windows). --- .github/workflows/main.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 4c5bb24..d6e34f6 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -20,7 +20,6 @@ jobs: matrix: config: - {os: ubuntu-24.04, r: 'release'} #ensures we are running with a recent version of gcc similar to CRAN - - {os: windows-2022, r: 'release'} env: R_KEEP_PKG_SOURCE: yes steps: From feda692824e72991dfc5e9b816bfa5e2c12cd013 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Tue, 29 Jul 2025 16:03:41 -0400 Subject: [PATCH 49/69] Updated 'paper.md' to explain why users might choose MCSimMod over existing R packages for solving ODE IVPs. --- paper/paper.bib | 12 ++++++++++++ paper/paper.md | 4 ++-- 2 files changed, 14 insertions(+), 2 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index 318bb95..124a823 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -35,6 +35,18 @@ @manual{mrgsolve doi = {10.32614/cran.package.mrgsolve}, } +@article{diffeqr, + doi = {10.5334/jors.151}, + title = {DifferentialEquations.jl – A Performant and Feature-Rich Ecosystem for Solving Differential Equations in Julia}, + author = {Chris Rackauckas and Qing Nie}, + journal = {The Journal of Open Source Software}, + volume = {5}, + number = {1}, + year = {2017}, + url = {https://openresearchsoftware.metajnl.com/articles/10.5334/jors.151/}, + note = {R package version 2.1.0}, + } + @article{MCSim, title = {GNU MCSim: Bayesian Statistical Inference for SBML-Coded Systems Biology Models}, author = {Frederic Y. Bois}, diff --git a/paper/paper.md b/paper/paper.md index 8531994..18bcff0 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -25,7 +25,7 @@ affiliations: index: 1 - name: Pacific Northwest National Laboratory, U.S.A. index: 2 -date: 11 June 2025 +date: 29 July 2025 bibliography: paper.bib --- @@ -45,7 +45,7 @@ where $t_0$ is the inital value of the independent variable. \autoref{eq:ic_gene For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. -We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. +We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. While other packages, including `mrgsolve` [@mrgsolve] and `diffeqr` [@diffeqr], facilitate ODE modeling in the R environment, `MCSimMod` is unique in that it allows users to work directly with ODE models encoded in the MCSim model specification language. # Statement of need From b0de2fa63894f1604fd9de63d290485b8545a19e Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Tue, 29 Jul 2025 20:04:40 +0000 Subject: [PATCH 50/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 221109 -> 222054 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index 2a70d7fca44d7da2e5aeec16d38b3753f1df21c4..b046e1cc4d938305a157e8585750dd88ec43dc3e 100644 GIT binary patch delta 31307 zcmafa1yEee)-FtNcLKrPZEz>JySuvt_d$cZ48fh??iSo75ZoPtyOYN`=idAORqwuf zQ?+N!>i)XF?j^lz_wH%zM&2JpuDL}3aIk;_Xg|=@6C)1bLUMsUsUa4gafJ(dugw2_U$dL<}0=%hy_I@c@fznxAI|9PnO+7j<*Xy$qXaWu<% zL@??-(R)O9<)3YM|8YEo6au|IjOpWhBv9FjeD!?1C2s%lbbGMpc>bA&K4kt#zX+_D 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z+;cU5N&?{=Jxk(z-{R-eGjaH}bL5W*Djs}*_4y|%G8`!5e%*d)+hLS#T;yqqFEDc))T1o54 zTdxVUoMj7m{Bxp?%LLXB@5NI2PZ*7T03F|6ov(H)V0~(Z-x&)g{np(PuwkV_@LHJP zyE#@hb^=G|1hCCeH<~m2%Vigp)fw|K9p=RY{|VqLFWky4oA`}P1x*2k(myQd_0vMC z>f0_9z1)CXUP!F?QjRiN0zjKal%ZeS>&-o!$PPz0ntg2}Qw#YE4CkPY2w2bzNP@)1 P#m0t6O)aS`h4_B}uW=ZZ From 787c7fc56198dc205a2f1be7eb95f3dbf319166c Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 30 Jul 2025 11:15:01 -0400 Subject: [PATCH 51/69] Edited 'pbpk_demo.Rmd' so that R code chunks are not evaluated. Tranlsating and compiling 'pbpk_simple.model' seems to require so much time that it causes devtools::build() to time out. --- .github/workflows/main.yml | 1 + inst/extdata/pbpk_simple.model | 17 +++++++----- vignettes/pbpk_demo.Rmd | 50 +++++++++++++++++++++++++--------- 3 files changed, 48 insertions(+), 20 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index d6e34f6..4c5bb24 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -20,6 +20,7 @@ jobs: matrix: config: - {os: ubuntu-24.04, r: 'release'} #ensures we are running with a recent version of gcc similar to CRAN + - {os: windows-2022, r: 'release'} env: R_KEEP_PKG_SOURCE: yes steps: diff --git a/inst/extdata/pbpk_simple.model b/inst/extdata/pbpk_simple.model index a5f1cc3..d790157 100644 --- a/inst/extdata/pbpk_simple.model +++ b/inst/extdata/pbpk_simple.model @@ -29,7 +29,7 @@ States = { #------------------------------------------------------------------------------- # OUTPUT VARIABLES for the model (which can be obtained at any point in time -# as analytic functions of state variables, inputs, and parameters). +# as analytic functions of state variables, input variables, and parameters). Outputs = { A_tot, # Total amount (mg) @@ -49,6 +49,7 @@ Outputs = { #------------------------------------------------------------------------------- # INPUT VARIABLES for the model (which are independent of other variables, and # which may vary in time). + Inputs = {}; # End of INPUT VARIABLES. @@ -67,7 +68,7 @@ V_LC = 0.04; # Volume fraction (L/kg) of body mass that is liver V_FC = 0.07; # ... fat V_ABC = 0.02; # ... arterial blood V_VBC = 0.05; # ... venous blood - + # Chemical-specific parameters. P_L = 3.5; # Liver/blood partition coefficient P_F = 86.5; # Fat/blood partition coefficient @@ -100,11 +101,11 @@ R_IV = 0.0; # IV dose rate (mg/h) #------------------------------------------------------------------------------- - #------------------------------------------------------------------------------- # MODEL INITIALIZATION section. + Initialize { - # Assign an initial value for each state. + # Assign an initial value for each state variable. A_G = 0.0; A_L = 0.0; A_F = 0.0; @@ -138,6 +139,7 @@ Initialize { #------------------------------------------------------------------------------- # DYNAMICS section. + Dynamics { # Time-varying outputs. A_tot = A_dose - (A_G + A_L + A_F + A_AB + A_VB + A_R) - A_m; @@ -149,7 +151,7 @@ Dynamics { R_m = (V_max * C_L / P_L) / (K_m + C_L / P_L); R_abs = k_abs * A_G; - # Time rates of change of states (ODEs). + # Time rate of change (ODE) for each state variable. dt(A_G) = R_oral - R_abs; dt(A_L) = Q_L * (C_AB - C_L / P_L) + R_abs - R_m; dt(A_F) = Q_F * (C_AB - C_F / P_F); @@ -159,10 +161,11 @@ Dynamics { dt(A_R) = Q_R * (C_AB - C_R / P_R); dt(A_dose) = R_oral + R_IV; dt(A_m) = R_m; - dt(AUC) = C_VB; + dt(AUC) = C_VB; } + # End of DYNAMICS. -#------------------------------------------------------------------------------ +#------------------------------------------------------------------------------- End. \ No newline at end of file diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 9a0c274..ad63184 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -144,12 +144,12 @@ Note that the model specification file uses text symbols to represent the state ## Building the Model First, we load the **MCSimMod** package as follows. -```{r, results = 'hide', message = FALSE} +```{r, eval = FALSE} library(MCSimMod) ``` Using the following commands, we create a model object (i.e., an instance of the `Model` class) using the model specification file `pbpk_simple.model` that is included in the **MCSimMod** package. -```{r, results = 'hide'} +```{r, eval = FALSE} # Get the full name of the package directory that contains the example MCSim # model specification file. mod_path <- file.path(system.file(package = "MCSimMod"), "extdata") @@ -161,7 +161,7 @@ pbpk_mod <- createModel(pbpk_mod_name) ``` This last command creates a `Model` object called `pbpk_mod`. Once that object is created, we can "load" the model (so that it's ready for use in a given R session) as follows. -```{r, results = 'hide', message = FALSE} +```{r, eval = FALSE} # Load the model. pbpk_mod$loadModel() ``` @@ -172,45 +172,67 @@ We can demonstrate that the PBPK model for Substance X conserves mass by perform The default values of the anatomical and physiological model parameters that are provided in the model specification file, `pbpk_simple.model`, are for a rat, and these are the values that are assigned to the parameters when one calls the `loadModel()` method. This can be verified by examining the attribute `parms` of the `Model` object `pbpk_mod` as follows. -```{r} +```{r, eval = FALSE} pbpk_mod$parms +#> M Q_CC Q_LC Q_FC V_LC V_FC V_ABC +#> 0.2500000 15.0000000 0.2100000 0.0600000 0.0400000 0.0700000 0.0200000 +#> V_VBC P_L P_F P_R V_maxC K_m k_abs +#> 0.0500000 3.5000000 86.5000000 2.3000000 10.0000000 6.0000000 1.2500000 +#> D_oral D_IV Q_C Q_L Q_F Q_RC Q_R +#> 0.0000000 0.0000000 5.3033009 1.1136932 0.3181981 0.7300000 3.8714096 +#> V_L V_F V_AB V_VB V_RC V_R V_max +#> 0.0100000 0.0175000 0.0050000 0.0125000 0.8200000 0.2050000 3.5355339 +#> R_oral R_IV +#> 0.0000000 0.0000000 ``` We want to perform a simulation in which a rat is orally administered 1 mg/kg/d of Substance X, so we will change the value of the parameter $D_\textrm{oral}$ from 0 to 1. -```{r} +```{r, eval = FALSE} pbpk_mod$updateParms(c(D_oral = 1)) ``` Now, if we examine the values of the model parameters, we can see that the body mass normalized oral administration rate (represented by $D_\textrm{oral}$ and `D_oral`) has been updated from 0 to 1 mg/kg/d and the actual oral administration rate (represented by (represented by $R_\textrm{oral}$ and `R_oral`), which is a calculated parameter, has also been updated (from 0 to approximately 0.0104 mg/h). -```{r} +```{r, eval = FALSE} pbpk_mod$parms +#> M Q_CC Q_LC Q_FC V_LC V_FC +#> 0.25000000 15.00000000 0.21000000 0.06000000 0.04000000 0.07000000 +#> V_ABC V_VBC P_L P_F P_R V_maxC +#> 0.02000000 0.05000000 3.50000000 86.50000000 2.30000000 10.00000000 +#> K_m k_abs D_oral D_IV Q_C Q_L +#> 6.00000000 1.25000000 1.00000000 0.00000000 5.30330086 1.11369318 +#> Q_F Q_RC Q_R V_L V_F V_AB +#> 0.31819805 0.73000000 3.87140963 0.01000000 0.01750000 0.00500000 +#> V_VB V_RC V_R V_max R_oral R_IV +#> 0.01250000 0.82000000 0.20500000 3.53553391 0.01041667 0.00000000 ``` We can examine the initial conditions for the state variables in the model using the following command. -```{r} +```{r, eval = FALSE} pbpk_mod$Y0 +#> A_G A_L A_F A_AB A_VB A_R A_dose A_m AUC +#> 0 0 0 0 0 0 0 0 0 ``` As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can create a vector of desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. -```{r, results = 'hide'} +```{r, eval = FALSE} times <- seq(from = 0, to = 100, by = 0.1) ``` Then, we can perform the simulation and store the results in a "matrix" data structure called `out_oral` as follows. -```{r, results = 'hide'} +```{r, eval = FALSE} out_oral <- pbpk_mod$runModel(times) ``` Finally, we can plot the total amount lost vs. time using the following command. -```{r, fig.dim = c(6, 4), fig.align = 'center'} +```{r, eval = FALSE} plot(out_oral[, "time"], out_oral[, "A_tot"], type = "l", lty = 1, lwd = 2, xlab = "Time (h)", ylab = "Amount (mg)" @@ -223,19 +245,21 @@ Note that the total amount lost is close to zero (less than 10${}^{-12}$) at all We can also verify that the total blood flow to the non-blood compartments in our PBPK model equals the total cardiac output using the following commands. -```{r} +```{r, eval = FALSE} cat( "Total blood flow to compartments:", pbpk_mod$parms[["Q_L"]] + pbpk_mod$parms[["Q_F"]] + pbpk_mod$parms[["Q_R"]], "L/h\n" ) +#> Total blood flow to compartments: 5.303301 L/h cat("Total cardiac output:", pbpk_mod$parms[["Q_C"]], "L/h\n") +#> Total cardiac output: 5.303301 L/h ``` ## Examining the Simulation Results After performing a simulation and storing the results (in this case, in `out_oral`), we can create visual representations of these results. For example, we can plot the venous blood concentration vs. time using the following commands. -```{r, fig.dim = c(6, 4), fig.align = 'center'} +```{r, eval = FALSE} plot(out_oral[, "time"], out_oral[, "C_VB"], type = "l", lty = 1, lwd = 2, xlab = "Time (h)", ylab = "Concentration (mg/L)" @@ -244,7 +268,7 @@ plot(out_oral[, "time"], out_oral[, "C_VB"], We can plot the concentrations in all non-blood compartments (on a logarithmic scale) as follows. -```{r, fig.dim = c(6, 4), fig.align = 'center'} +```{r, eval = FALSE} plot(out_oral[, "time"], out_oral[, "C_L"], type = "l", lty = 1, lwd = 2, log = "y", ylim = c(0.0001, 10), From 0c81ce41dd56084c23a36b1d6e9f1a16ae4f4dee Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 30 Jul 2025 11:23:53 -0400 Subject: [PATCH 52/69] Ran styler::style_pkg(). --- vignettes/pbpk_demo.Rmd | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index ad63184..53d9863 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -174,15 +174,15 @@ The default values of the anatomical and physiological model parameters that are ```{r, eval = FALSE} pbpk_mod$parms -#> M Q_CC Q_LC Q_FC V_LC V_FC V_ABC -#> 0.2500000 15.0000000 0.2100000 0.0600000 0.0400000 0.0700000 0.0200000 -#> V_VBC P_L P_F P_R V_maxC K_m k_abs -#> 0.0500000 3.5000000 86.5000000 2.3000000 10.0000000 6.0000000 1.2500000 -#> D_oral D_IV Q_C Q_L Q_F Q_RC Q_R -#> 0.0000000 0.0000000 5.3033009 1.1136932 0.3181981 0.7300000 3.8714096 -#> V_L V_F V_AB V_VB V_RC V_R V_max -#> 0.0100000 0.0175000 0.0050000 0.0125000 0.8200000 0.2050000 3.5355339 -#> R_oral R_IV +#> M Q_CC Q_LC Q_FC V_LC V_FC V_ABC +#> 0.2500000 15.0000000 0.2100000 0.0600000 0.0400000 0.0700000 0.0200000 +#> V_VBC P_L P_F P_R V_maxC K_m k_abs +#> 0.0500000 3.5000000 86.5000000 2.3000000 10.0000000 6.0000000 1.2500000 +#> D_oral D_IV Q_C Q_L Q_F Q_RC Q_R +#> 0.0000000 0.0000000 5.3033009 1.1136932 0.3181981 0.7300000 3.8714096 +#> V_L V_F V_AB V_VB V_RC V_R V_max +#> 0.0100000 0.0175000 0.0050000 0.0125000 0.8200000 0.2050000 3.5355339 +#> R_oral R_IV #> 0.0000000 0.0000000 ``` @@ -196,15 +196,15 @@ Now, if we examine the values of the model parameters, we can see that the body ```{r, eval = FALSE} pbpk_mod$parms -#> M Q_CC Q_LC Q_FC V_LC V_FC -#> 0.25000000 15.00000000 0.21000000 0.06000000 0.04000000 0.07000000 -#> V_ABC V_VBC P_L P_F P_R V_maxC -#> 0.02000000 0.05000000 3.50000000 86.50000000 2.30000000 10.00000000 -#> K_m k_abs D_oral D_IV Q_C Q_L -#> 6.00000000 1.25000000 1.00000000 0.00000000 5.30330086 1.11369318 -#> Q_F Q_RC Q_R V_L V_F V_AB -#> 0.31819805 0.73000000 3.87140963 0.01000000 0.01750000 0.00500000 -#> V_VB V_RC V_R V_max R_oral R_IV +#> M Q_CC Q_LC Q_FC V_LC V_FC +#> 0.25000000 15.00000000 0.21000000 0.06000000 0.04000000 0.07000000 +#> V_ABC V_VBC P_L P_F P_R V_maxC +#> 0.02000000 0.05000000 3.50000000 86.50000000 2.30000000 10.00000000 +#> K_m k_abs D_oral D_IV Q_C Q_L +#> 6.00000000 1.25000000 1.00000000 0.00000000 5.30330086 1.11369318 +#> Q_F Q_RC Q_R V_L V_F V_AB +#> 0.31819805 0.73000000 3.87140963 0.01000000 0.01750000 0.00500000 +#> V_VB V_RC V_R V_max R_oral R_IV #> 0.01250000 0.82000000 0.20500000 3.53553391 0.01041667 0.00000000 ``` @@ -212,7 +212,7 @@ We can examine the initial conditions for the state variables in the model using ```{r, eval = FALSE} pbpk_mod$Y0 -#> A_G A_L A_F A_AB A_VB A_R A_dose A_m AUC +#> A_G A_L A_F A_AB A_VB A_R A_dose A_m AUC #> 0 0 0 0 0 0 0 0 0 ``` From f139cdec00129ebf1e1f8f577565b0eac1e6f873 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Wed, 30 Jul 2025 12:16:39 -0400 Subject: [PATCH 53/69] Add R plot figures to vignette 'pbpk_demo.Rmd'. --- vignettes/amount_lost_vs_time.png | Bin 0 -> 17860 bytes vignettes/conc_comp_vs_time.png | Bin 0 -> 23337 bytes vignettes/conc_vb_vs_time.png | Bin 0 -> 20970 bytes vignettes/pbpk_demo.Rmd | 12 +++++- vignettes/pbpk_demo_plots.R | 60 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z8sV*HXdB_(+2rcj!NwAMu4}j5(vUkNl`X3LvB4#gUww~OWkBpUoA-JF3U~nsM=ZI? z!7cq=X8#`$iu&23Y`O@B1@1gM5i#p)_wH5I?A25q74vN*-e+XvGi+${@(zBHny-+H z1Sf~8jGzXO!4A*m%hk3R=;s+b?FE#3={Tgc=5y(SOR5L&vvlXv>`{*d8@myy1=~9)7TG2wbg`0tysASPb!$8g zM%(7G?+=KRZ7iRYsO9`vCH?iZrlQCmid3Ww&QzVfmupaUl*=r`IV;S%zs}A1)3E0g z9NOEtNwC*%U8<<1;c;A~B)V+HfIMv6YsH@N7H}SC9aRKoSd{@?FZ^;O(cYmt z?e{svdr&emTOSp=;=S%FGOd;(NU{;EiiZV`WO1H0Y6eFX_+`||NB#hN>WI&aB-O7B zHx?fSwO&rt%zj6^Z_DTNjUxB4zfx|V4IC8QvjSEVLdxErpb%LCeHbqnNzka{9tpN+ z6!L(aISp-O;;TmX Date: Wed, 30 Jul 2025 16:56:38 -0400 Subject: [PATCH 54/69] Updated 'paper.md' and 'README.md' with new text. --- README.md | 22 +++++++---------- paper/paper.bib | 56 ++++++++++++++++++------------------------- paper/paper.md | 8 ++++--- vignettes/details.Rmd | 12 +++++----- 4 files changed, 42 insertions(+), 56 deletions(-) diff --git a/README.md b/README.md index a118282..c050d0d 100644 --- a/README.md +++ b/README.md @@ -7,12 +7,10 @@ [![GitHub Actions Workflow Status](https://img.shields.io/github/actions/workflow/status/USEPA/MCSimMod/main.yml)](https://github.com/USEPA/MCSimMod/actions?query=branch%3Amain) [![GitHub Release](https://img.shields.io/github/v/release/USEPA/MCSimMod)](https://github.com/USEPA/MCSimMod/releases) -MCSimMod is an R package that facilitates ordinary differential equation (ODE) modeling. It allows one to perform simulations for ODE models that are encoded in the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language using ODE solvers from the R package [deSolve](https://cran.r-project.org/web/packages/deSolve/index.html). +`MCSimMod` is an R package that facilitates ordinary differential equation (ODE) modeling. Many physical and biological phenomena can be described using mathematical models based on ODEs, and several example ODE models are described in "vignettes" included with the `MCSimMod` package. `MCSimMod` allows one to perform simulations for ODE models that are encoded in the [GNU MCSim](https://www.gnu.org/software/mcsim/) model specification language using ODE solvers from the R package [deSolve](https://cran.r-project.org/web/packages/deSolve/index.html). Documentation is available at https://usepa.github.io/MCSimMod. -For users new to R, we recommend [RStudio](https://posit.co/download/rstudio-desktop/) to install packages and edit/run scripts. - To work with `MCSimMod`, the package `deSolve` must be installed. ```R install.packages("deSolve") @@ -22,7 +20,7 @@ install.packages("deSolve") As a prerequisite for installation on a Windows operating system, be sure to install [RTools](https://cran.r-project.org/bin/windows/Rtools/). RTools includes utilities that compile C source code for use in R. Installation of RTools is not required when using `MCSimMod` on a Unix operating system. -To install the latest stable version from [CRAN](https://cran.r-project.org/web/packages/MCSimMod/), use the command: +To install the latest stable version of `MCSimMod` from [CRAN](https://cran.r-project.org/web/packages/MCSimMod/), use the command: ```R install.packages("MCSimMod") @@ -45,12 +43,8 @@ To learn about the `MCSimMod` package and how to use it, check out the vignettes browseVignettes(package = "MCSimMod") ``` -If you are interested in contributing or want to report a bug, please start a discussion or submit an issue [here](https://github.com/USEPA/MCSimMod.git). - ## Contact -To report an issue with MCSimMod, please use the [issue tracker](https://github.com/USEPA/MCSimMod/issues). - -For any technical questions regarding modeling and usage of MCSimMod, [send us an e-mail](mailto:some.one@epa.gov). +To report an issue with `MCSimMod`, please use the [issue tracker](https://github.com/USEPA/MCSimMod/issues). ## License [GNU General Public License 3.0](https://github.com/USEPA/MCSimMod/blob/main/LICENSE) @@ -63,7 +57,7 @@ devtools::document() devtools::build() devtools::install() devtools::test() -covr::report(file='coverage_html/index.html') +covr::report(file = "coverage_html/index.html") ``` You can also issue these commands from a Windows or Unix command line terminal as follows. @@ -72,20 +66,20 @@ R -e "devtools::document()" R -e "devtools::build()" R -e "devtools::install()" R -e "devtools::test()" -R -e "covr::report(file='coverage_html/index.html')" +R -e "covr::report(file = 'coverage_html/index.html')" ``` ## Code Formatting To maintain a consistent format for all `MCSimMod` source code, we use the [styler](https://styler.r-lib.org/) package to format R code. Note that we use a specific version of the package. ```R -# install the pinned version +# Install version 1.10.3 of the styler package. install.packages("styler", version = "1.10.3") -# style all files in the package, including vignettes and tests +# Apply styler format conventions to all files in the package. styler::style_pkg(".") ``` -A check is added in continuous integration to ensure that the code is formatted correctly. If the code is not formatted correctly, the style check will fail. +A check is added in continuous integration to ensure that the code conforms to formatting conventions. If it does not, the style check will fail. ## Disclaimer diff --git a/paper/paper.bib b/paper/paper.bib index 124a823..319f410 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -35,18 +35,6 @@ @manual{mrgsolve doi = {10.32614/cran.package.mrgsolve}, } -@article{diffeqr, - doi = {10.5334/jors.151}, - title = {DifferentialEquations.jl – A Performant and Feature-Rich Ecosystem for Solving Differential Equations in Julia}, - author = {Chris Rackauckas and Qing Nie}, - journal = {The Journal of Open Source Software}, - volume = {5}, - number = {1}, - year = {2017}, - url = {https://openresearchsoftware.metajnl.com/articles/10.5334/jors.151/}, - note = {R package version 2.1.0}, - } - @article{MCSim, title = {GNU MCSim: Bayesian Statistical Inference for SBML-Coded Systems Biology Models}, author = {Frederic Y. Bois}, @@ -57,12 +45,15 @@ @article{MCSim doi = {10.1093/bioinformatics/btp162}, } -@misc{MCSim_webpage, - author = {Frederic Y. Bois}, - year = {2024}, - title = {GNU MCSim}, - howpublished ={\url{https://www.gnu.org/software/mcsim/}}, - note = {Accessed: 2025-01-23}, +@article{FME, + title = {Inverse Modelling, Sensitivity and Monte Carlo Analysis in {R} Using Package {FME}}, + author = {Karline Soetaert and Thomas Petzoldt}, + journal = {Journal of Statistical Software}, + year = {2010}, + volume = {33}, + number = {3}, + pages = {1--28}, + doi = {10.18637/jss.v033.i03}, } @article{Pearce2017_httk, @@ -73,19 +64,7 @@ @article{Pearce2017_httk journal={Journal of Statistical Software}, author={Pearce, Robert G. and Setzer, R. Woodrow and Strope, Cory L. and Sipes, Nisha S. and Wambaugh, John F.}, year={2017}, - pages={1–-26} -} - -@article{Kapraun2020_naphthalene, - author = {Kapraun, Dustin F and Schlosser, Paul M and Nylander-French, Leena A and Kim, David and Yost, Erin E and Druwe, Ingrid L}, - title = {A Physiologically Based Pharmacokinetic Model for Naphthalene With Inhalation and Skin Routes of Exposure}, - journal = {Toxicological Sciences}, - volume = {177}, - number = {2}, - pages = {377--391}, - year = {2020}, - month = {07}, - doi = {10.1093/toxsci/kfaa117}, + pages={1--26} } @article{Clewell2019_chloroprene, @@ -147,5 +126,16 @@ @book{Bourne1995 publisher={CRC Press}, address={Boca Raton, Florida}, } - - \ No newline at end of file + +@article{diffeqr, + doi = {10.5334/jors.151}, + title = {DifferentialEquations.jl ??? A Performant and Feature-Rich Ecosystem for Solving Differential Equations in Julia}, + doi = {10.5334/jors.151}, + journal = {The Journal of Open Source Software}, + author = {Chris Rackauckas and Qing Nie}, + year = {2017}, + volume = {5}, + number = {1}, + url = {https://openresearchsoftware.metajnl.com/articles/10.5334/jors.151/}, + note = {R package version 2.1.0}, +} \ No newline at end of file diff --git a/paper/paper.md b/paper/paper.md index 18bcff0..2141f2f 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -25,7 +25,7 @@ affiliations: index: 1 - name: Pacific Northwest National Laboratory, U.S.A. index: 2 -date: 29 July 2025 +date: 30 July 2025 bibliography: paper.bib --- @@ -45,11 +45,13 @@ where $t_0$ is the inital value of the independent variable. \autoref{eq:ic_gene For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. -We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. While other packages, including `mrgsolve` [@mrgsolve] and `diffeqr` [@diffeqr], facilitate ODE modeling in the R environment, `MCSimMod` is unique in that it allows users to work directly with ODE models encoded in the MCSim model specification language. +We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. Examples of model specification files and vignettes that demonstrate how to use them to perform simulations are included in the `MCSimMod` package. While other packages, including `mrgsolve` [@mrgsolve] and `diffeqr` [@diffeqr], facilitate ODE modeling in the R environment, `MCSimMod` is unique in that it allows users to work directly with ODE models encoded in the MCSim model specification language. + +`MCSimMod` does not incorporate all features of the GNU MCSim software [@MCSim], which, in addition to allowing one to define and perform simulations with ODE models, includes functions for performing Monte Carlo (MC) simulations and generating Bayesian distributional parameter estimates via Markov chain Monte Carlo (MCMC) methods. Nevertheless, one can easily use `MCSimMod` to perform MC simulations by solving multiple ODE IVPs in which different (randomly selected) parameter values are used for each IVP and then analyzing the results. Also, one can use other R packages, such as `FME` [@FME], in conjunction with `MCSimMod` to generate MCMC parameter estimates. # Statement of need -Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE models that describe absorption, distribution, metabolism, and excretion of a substance by a biological organism, are frequently used to inform human health risk assessments for environmental chemicals and the development of pharmaceuticals. For many years, the programming language ACSL and the associated programming environment acslX were the tools of choice for many scientists and researchers that work with PBPK models, but in 2015, the company that maintained acslX announced that it would no longer support or sell the acslX software. Prior to the decline of acslX, some PBPK modelers used the free and open-source software tools R and MCSim MCSim (usually separately) to perform computational modeling work, but once acslX became unavailable, many PBPK modelers began using R and MCSim together to implement PBPK models. (See, for example, PBPK models published by @Pearce2017_httk; @Bernstein2021_template; and @Campbell2023_chloroprene.) R and MCSim each have benefits and drawbacks when it comes to working with ODE models. R is a flexible and popular programming language and environment for analyzing data and generating graphics. However, because R is in an interpreted language, R statements must be translated into machine instructions each time they are executed on a computer. Consequently, complex calculations (such as those associated with PBPK model simulations) encoded in R are generally performed relatively slowly. MCSim is a more specialized software tool designed for implementing and calibrating mathematical models -- it is not a general purpose programming tool like R. However, MCSim takes advantage of compiled languages (as acslX did) to perform model simulations quickly, making it an appealing choice when one needs to perform many simulations, as is typically the case for Monte Carlo (MC) analyses and Markov chain Monte Carlo (MCMC) parameter estimation. One can leverage the strengths of both R and MCSim by defining an ODE model in the relatively simple MCSim model specification language, translating the model to C using an MCSim utility (called "mod"), compiling the C model to obtain machine code, and then performing model simulations rapidly and easily by writing R scripts that make use of the compiled code through the `deSolve` package. Unfortunately, installing R, MCSim, and other required software and ensuring that they work together properly can be challenging and has presented obstacles for many in the PBPK modeling community. We developed the R package `MCSimMod` as an easy-to install, user-friendly software tool that takes advantage of the flexibility of R and the computational speed of MCSim to meet the needs of PBPK modelers (especially those already familiar with MCSim), but MCSimMod can be used to solve any IVP and it is therefore a valuable resource for anyone seeking to work with ODE models in R. +Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE models that describe absorption, distribution, metabolism, and excretion of a substance by a biological organism, are frequently used to inform human health risk assessments for environmental chemicals and the development of pharmaceuticals. For many years, the programming language ACSL and the associated programming environment acslX were the tools of choice for many scientists and researchers that work with PBPK models, but in 2015, the company that maintained acslX announced that it would no longer support or sell the acslX software. Prior to the decline of acslX, some PBPK modelers used the free and open-source software tools R and MCSim MCSim (usually separately) to perform computational modeling work, but once acslX became unavailable, many PBPK modelers began using R and MCSim together to implement PBPK models. (See, for example, PBPK models published by @Pearce2017_httk; @Bernstein2021_template; and @Campbell2023_chloroprene.) R and MCSim each have benefits and drawbacks when it comes to working with ODE models. R is a flexible and popular programming language and environment for analyzing data and generating graphics. However, because R is in an interpreted language, R statements must be translated into machine instructions each time they are executed on a computer. Consequently, complex calculations (such as those associated with PBPK model simulations) encoded in R are generally performed relatively slowly. MCSim is a more specialized software tool designed for implementing and calibrating mathematical models -- it is not a general purpose programming tool like R. However, MCSim takes advantage of compiled languages (as acslX did) to perform model simulations quickly, making it an appealing choice when one needs to perform many simulations, as is typically the case for Monte Carlo (MC) analyses and Markov chain Monte Carlo (MCMC) parameter estimation. One can leverage the strengths of both R and MCSim by defining an ODE model in the relatively simple MCSim model specification language, translating the model to C using an MCSim utility (called "mod"), compiling the C model to obtain machine code, and then performing model simulations rapidly and easily by writing R scripts that make use of the compiled code through the `deSolve` package. Unfortunately, installing R, MCSim, and other required software and ensuring that they work together properly can be challenging and has presented obstacles for many in the PBPK modeling community. We developed the R package `MCSimMod` as an easy-to install, user-friendly software tool that takes advantage of the flexibility of R and the computational speed of MCSim to meet the needs of PBPK modelers (especially those already familiar with MCSim), but MCSimMod can be used to solve any IVP (for any type of ODE model) and it is therefore a valuable resource for anyone seeking to work with ODE models in R. # Acknowledgements diff --git a/vignettes/details.Rmd b/vignettes/details.Rmd index b08b234..cb29256 100644 --- a/vignettes/details.Rmd +++ b/vignettes/details.Rmd @@ -53,19 +53,19 @@ knitr::include_graphics("ModelSpecificationComponents.png") One can create a new `Model` object using the function `createModel()`. It is necessary to supply (as an argument to the `createModel()` function) either a string (`mString`) or the name of a file (`mName`) that contains the model specification text. For example, if `mod_string` is a character string containing model specification text, one could use the following command to create a `Model` object from that string. -```{verbatim} +```{r, eval = FALSE} mod <- createModel(mString = mod_string) ``` Alternatively, one could save the model specification text in a file called `ex.model` and then use the following command to create a `Model` object from the file (assuming that the file is in the current working directory for the R session). -```{verbatim} +```{r, eval = FALSE} mod <- createModel(mName = "ex") ``` Note that the suffix (or file name extension) `.model` should be included in the name of file saved on the user's computer, but it should not be included in the `mName` character string argument that is passed to the function `createModel()`. One can also provide a full file system path for the argument mName (again excluding the suffix `.model`) as shown in the following example command. -```{verbatim} +```{r, eval = FALSE} mod <- createModel(mName = "/path/to/ex") ``` @@ -73,7 +73,7 @@ mod <- createModel(mName = "/path/to/ex") Once a `Model` object has been created, it can be loaded (i.e., made available for use in the current R session) by calling the method `loadModel()`. For a `Model` object called `mod`, the call to `loadModel()` would look like this. -```{verbatim} +```{r, eval = FALSE} mod$loadModel() ``` @@ -85,7 +85,7 @@ knitr::include_graphics("ModelFiles.png") After a `Model` object has been loaded, one can use the method `updateParms()` to modify the values of the parameters and the method `updateY0()` to modify the initial values of the state variables. Finally, one can perform a simulation (i.e., solve an IVP) with the `Model` by calling the `runModel()` method. One must pass (as an argument to `runModel()`) a vector of "times" (i.e., values of the independent variable) at which values of the state variables and output variables are desired, as shown in the following example command. -```{verbatim} +```{r, eval = FALSE} out <- model$runModel(times) ``` @@ -107,6 +107,6 @@ There is also an optional argument for `compileModel()`: * `hash_file`, the name of a file containing a hash key for determining if `model_file` has changed since the previous translation and compilation. For example, the following command would use MCSim model specification text in the file `ex.model` to create the other files shown in Figure 3. -```{verbatim} +```{r, eval = FALSE} compileModel("ex.model", "ex_model.c", "ex_model", "ex_model.dll", "ex_model.md5") ``` From 3c353a04f9fa8e515c17c1ac41ddb05115a216ba Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Wed, 30 Jul 2025 20:57:31 +0000 Subject: [PATCH 55/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 222054 -> 224421 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index b046e1cc4d938305a157e8585750dd88ec43dc3e..0d088715b7894273134b0f3825adc14dea747ee2 100644 GIT binary patch delta 32774 zcma&N1yEewwk`^ddvJGmy3xjidvJFP5S-xBIKhK9?h@QBI0O$6+yev+PH=zxJNw+) z=iPhWeO0|`t}*BE@r}7w&04)Xh*7+R5!eVzpbrq>f|{_wF~akLc|cILXaF9hNn|9B zPRQ}*IqETJ-o_+Q0#;9vBxj}JfiEoy39FKwpj{{+MJ#B%jwi zU!E3B2uUBF-5XoP2xzZ^E;RIL8{-N03eE&Q_KT7$t6K6PhdQHo_r3JkkFAeT$g_q~ 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zZs4?(&PZix?FT{H!PR>DU~jLc*N#jgizF{orum+Lv}JyO2kHGE|BX3Wq3z~CN>ny7 zFd2)oxrZ?s8z&p|#2koY0Q$ogvB=n%*uEST{~U2yWc~`?6X4{0&&m4o;01xi*}1tS z-iu0zOY*)1OoBu~tRM+?q5q#Q;J=TQKoA$}AMlZQOkNsW1RLSx+JsTKa&Zc*t}egu zFie>u zHHdzdu6Vi4W=fLynJVVfngypQv`JFTqLa7pcF)iKt4*?6!<;r}8$38B&&0OlJwBE4 z@Vzl(>7iqT#FRgYm1k&jLL1`N9j^+vmKa1<1|Kn6Rw@0CYKn=THgMMdr*#YCNx~SI z)di`CG$8cV9Dv27!-z26z{Y}jC^y7n#(FtDX#wT!&}P@WeboR{-S%^GRzVb#Ol|J= z6;ilCjFUYEH#}I<#ExF}@+x?tisd7L8y|!NQ(sc4aJLN@Tf4Uuo~!l54@a=H*K_g; zxIBcwZNhN1Q9gHIG1Llxu47~P^ok|8HLbl3_UjlbVLgIuqDZ_oi3;#t-}Tf0 From ca4212dd7fde24fd13ebd0a0122c92cb13dd91fc Mon Sep 17 00:00:00 2001 From: dkapraun Date: Thu, 31 Jul 2025 10:08:02 -0400 Subject: [PATCH 56/69] Updated 'paper.md' and 'paper.bib'. --- paper/paper.bib | 5 ++--- paper/paper.md | 8 ++++---- 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index 319f410..4e867c2 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -128,10 +128,9 @@ @book{Bourne1995 } @article{diffeqr, + title = {DifferentialEquations.jl -- A Performant and Feature-Rich Ecosystem for Solving Differential Equations in Julia}, doi = {10.5334/jors.151}, - title = {DifferentialEquations.jl ??? A Performant and Feature-Rich Ecosystem for Solving Differential Equations in Julia}, - doi = {10.5334/jors.151}, - journal = {The Journal of Open Source Software}, + journal = {The Journal of Open Research Software}, author = {Chris Rackauckas and Qing Nie}, year = {2017}, volume = {5}, diff --git a/paper/paper.md b/paper/paper.md index 2141f2f..4d47f23 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -25,7 +25,7 @@ affiliations: index: 1 - name: Pacific Northwest National Laboratory, U.S.A. index: 2 -date: 30 July 2025 +date: 31 July 2025 bibliography: paper.bib --- @@ -45,13 +45,13 @@ where $t_0$ is the inital value of the independent variable. \autoref{eq:ic_gene For the R programming language and environment [@R], there are at least two packages available that facilitate solving of IVPs. The R package `deSolve` [@deSolve] can be used to solve IVPs for ODEs that have been encoded either in R or in a compiled language, such as C or Fortran. For models encoded in a compiled language, one can compile the model source code to generate machine code that typically executes much more quickly than R code, which must be "interpreted" anew each time it's executed on a computer. The `deSolve` package includes functions that provide interfaces to well-documented, public-domain IVP solution routines implemented in FORTRAN, including four ODE integrators from the package ODEPACK, and in C, including solvers of the Runge-Kutta family. The R package `mrgsolve` [@mrgsolve] also includes functions that can be used to solve IVPs. These `mrgsolve` functions provide interfaces to IVP solution routines implemented in C++. Despite their different implementations, the packages `deSolve` and `mrgsolve` use many of the same underlying IVP solution algorithms. -We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. Examples of model specification files and vignettes that demonstrate how to use them to perform simulations are included in the `MCSimMod` package. While other packages, including `mrgsolve` [@mrgsolve] and `diffeqr` [@diffeqr], facilitate ODE modeling in the R environment, `MCSimMod` is unique in that it allows users to work directly with ODE models encoded in the MCSim model specification language. +We developed the R package [`MCSimMod`](https://cran.r-project.org/package=MCSimMod) to facilitate ODE modeling within the R environment. `MCSimMod` allows one to solve IVPs for ODE models that have been described in the MCSim [@MCSim] model specification language using ODE integration functions from the R package `deSolve` [@deSolve]. This system enables users to take advantage of the flexibility and post hoc data analysis capabilities of the interpreted language R while also achieving computational speeds typically associated with compiled programming languages like C and FORTRAN. Furthermore, this system encourages modelers to use separate files for defining models and executing model simulations, which can, in turn, improve modularity and reusability of source code developed for modeling analyses. Examples of model specification files and vignettes that demonstrate how to use them to perform simulations are included in the `MCSimMod` package. While other packages, including `deSolve` [@deSolve], `mrgsolve` [@mrgsolve], and `diffeqr` [@diffeqr], facilitate ODE modeling in the R environment, `MCSimMod` is unique in that it allows users to work directly with ODE models encoded in the MCSim model specification language. -`MCSimMod` does not incorporate all features of the GNU MCSim software [@MCSim], which, in addition to allowing one to define and perform simulations with ODE models, includes functions for performing Monte Carlo (MC) simulations and generating Bayesian distributional parameter estimates via Markov chain Monte Carlo (MCMC) methods. Nevertheless, one can easily use `MCSimMod` to perform MC simulations by solving multiple ODE IVPs in which different (randomly selected) parameter values are used for each IVP and then analyzing the results. Also, one can use other R packages, such as `FME` [@FME], in conjunction with `MCSimMod` to generate MCMC parameter estimates. +`MCSimMod` does not incorporate all features of the GNU MCSim software [@MCSim], which, in addition to allowing one to define and perform simulations with ODE models, includes functions for performing Monte Carlo (MC) simulations and generating Bayesian distributional parameter estimates via Markov chain Monte Carlo (MCMC) methods. Nevertheless, one can easily use `MCSimMod` to perform MC simulations by solving multiple ODE IVPs in which different (randomly selected) parameter values are used for each IVP and then analyzing the results. Also, one can use the R package `FME` [@FME] in conjunction with `MCSimMod` to generate parameter estimates via multiple methods (including MCMC methods) and to perform sensitivity analyses. # Statement of need -Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE models that describe absorption, distribution, metabolism, and excretion of a substance by a biological organism, are frequently used to inform human health risk assessments for environmental chemicals and the development of pharmaceuticals. For many years, the programming language ACSL and the associated programming environment acslX were the tools of choice for many scientists and researchers that work with PBPK models, but in 2015, the company that maintained acslX announced that it would no longer support or sell the acslX software. Prior to the decline of acslX, some PBPK modelers used the free and open-source software tools R and MCSim MCSim (usually separately) to perform computational modeling work, but once acslX became unavailable, many PBPK modelers began using R and MCSim together to implement PBPK models. (See, for example, PBPK models published by @Pearce2017_httk; @Bernstein2021_template; and @Campbell2023_chloroprene.) R and MCSim each have benefits and drawbacks when it comes to working with ODE models. R is a flexible and popular programming language and environment for analyzing data and generating graphics. However, because R is in an interpreted language, R statements must be translated into machine instructions each time they are executed on a computer. Consequently, complex calculations (such as those associated with PBPK model simulations) encoded in R are generally performed relatively slowly. MCSim is a more specialized software tool designed for implementing and calibrating mathematical models -- it is not a general purpose programming tool like R. However, MCSim takes advantage of compiled languages (as acslX did) to perform model simulations quickly, making it an appealing choice when one needs to perform many simulations, as is typically the case for Monte Carlo (MC) analyses and Markov chain Monte Carlo (MCMC) parameter estimation. One can leverage the strengths of both R and MCSim by defining an ODE model in the relatively simple MCSim model specification language, translating the model to C using an MCSim utility (called "mod"), compiling the C model to obtain machine code, and then performing model simulations rapidly and easily by writing R scripts that make use of the compiled code through the `deSolve` package. Unfortunately, installing R, MCSim, and other required software and ensuring that they work together properly can be challenging and has presented obstacles for many in the PBPK modeling community. We developed the R package `MCSimMod` as an easy-to install, user-friendly software tool that takes advantage of the flexibility of R and the computational speed of MCSim to meet the needs of PBPK modelers (especially those already familiar with MCSim), but MCSimMod can be used to solve any IVP (for any type of ODE model) and it is therefore a valuable resource for anyone seeking to work with ODE models in R. +Physiologically based pharmacokinetic (PBPK) models, which are a class of ODE models that describe absorption, distribution, metabolism, and excretion of a substance by a biological organism, are frequently used to inform human health risk assessments for environmental chemicals and the development of pharmaceuticals. For many years, the programming language ACSL and the associated programming environment acslX were the tools of choice for many scientists and researchers that work with PBPK models, but in 2015, the company that maintained acslX announced that it would no longer support or sell the acslX software. Prior to the decline of acslX, some PBPK modelers used the free and open-source software tools R and MCSim (usually separately) to perform computational modeling work, but once acslX became unavailable, many PBPK modelers began using R and MCSim together to implement PBPK models. (See, for example, PBPK models published by @Pearce2017_httk; @Bernstein2021_template; and @Campbell2023_chloroprene.) R and MCSim each have benefits and drawbacks when it comes to working with ODE models. R is a flexible and popular programming language and environment for analyzing data and generating graphics. However, because R is in an interpreted language, R statements must be translated into machine instructions each time they are executed on a computer. Consequently, complex calculations (such as those associated with PBPK model simulations) encoded in R are generally performed relatively slowly. MCSim is a more specialized software tool designed for implementing and calibrating mathematical models -- it is not a general purpose programming tool like R. However, MCSim takes advantage of compiled languages (as acslX did) to perform model simulations quickly, making it an appealing choice when one needs to perform many simulations, as is typically the case for MC analyses and MCMC parameter estimation. One can leverage the strengths of both R and MCSim by defining an ODE model in the relatively simple MCSim model specification language, translating the model to C using an MCSim utility (called "mod"), compiling the C model to obtain machine code, and then performing model simulations rapidly and easily by writing R scripts that make use of the compiled code through the `deSolve` package. Unfortunately, installing R, MCSim, and other required software and ensuring that they work together properly can be challenging and has presented obstacles for many in the PBPK modeling community. We developed the R package `MCSimMod` as an easy-to install, user-friendly software tool that takes advantage of the flexibility of R and the computational speed of MCSim to meet the needs of PBPK modelers (especially those already familiar with MCSim), but MCSimMod can be used to solve any IVP (for any type of ODE model) and it is therefore a valuable resource for anyone seeking to work with ODE models in R. # Acknowledgements From 2b69acd24196d2be597158dff690956a5da2a8fc Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Thu, 31 Jul 2025 14:09:01 +0000 Subject: [PATCH 57/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 224421 -> 224400 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index 0d088715b7894273134b0f3825adc14dea747ee2..809569d008915c39bfbb4fb3c81d0becdb2ff732 100644 GIT binary patch delta 22088 zcmZsCWmH^C({32t9fA`ixVr~;cL?t85Oi>N8{FM}aCes=!6CujJ-M87-gCeATldb7 z+11@u_4HF!d)C^udy0P`$NxaCyGH;`YC!(A=cV 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z*L)$3c6@Q7npz9xq>3P=^I%O6nU+P`Ch?6}n+K=fO=ri;$DEvJ!faZDR zl2wnnv)4ITxKq}7OzhY@d5_fTC=tAE0c1vzc1 zZ@kS-g^@PIevtFgi5)&Zn$wTY7=DQHQh$;01fMpl_Z3l8oDcJiVkqncMs0*_qi+*d z_4L(?JH+(05FM2I#jL%4DO`DB*Ek|SZ!%>zIm%CuAY~6O08!!0j?Eg717HL;+<5te z3%kh$_mt)_7QM!i1W6W>lbPn+KPHP3O+@$UXy&GS)Yy@Ot<|2QT>${uV~vUCN!BzJ zaA}-}jZ@H?hoVVH;)Dc^4XG}9VBMI$DmKPPk_r1@biGfPEc hYp5zR_YGN|^1TxUxTj$pT>)T97>tUC2d<+^^ Date: Thu, 31 Jul 2025 13:52:20 -0400 Subject: [PATCH 58/69] Updated 'DESCRIPTION' file. --- DESCRIPTION | 37 ++++++++++++++++++------------------- 1 file changed, 18 insertions(+), 19 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index dc22d81..bdf19e9 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -2,19 +2,18 @@ Package: MCSimMod Title: Working with 'MCSim' Models Version: 0.9.1.9000 Authors@R: c( - person("Dustin F.", "Kapraun", role=c("aut", "cre"), email = "kapraun.dustin@epa.gov", comment = c(ORCID = "0000-0001-5570-6383")), - person("Todd J.", "Zurlinden", role="aut", comment = c(ORCID = "0000-0003-1372-3913")), - person("Andrew J.", "Shapiro", role="aut", comment = c(ORCID = "0000-0002-5233-8092")), - person("Ryan D.", "Friese", role="aut", comment = c(ORCID = "0000-0002-4121-2195")), - person("Frederic Y.", "Bois", role="ctb", comment = c(ORCID = " 0000-0002-4154-0391")), - person("Free Software Foundation, Inc.", role="cph") - ) + person("Dustin F.", "Kapraun", role=c("aut", "cre"), email = "kapraun.dustin@epa.gov", comment = c(ORCID = "0000-0001-5570-6383")), + person("Todd J.", "Zurlinden", role="aut", comment = c(ORCID = "0000-0003-1372-3913")), + person("Andrew J.", "Shapiro", role="aut", comment = c(ORCID = "0000-0002-5233-8092")), + person("Ryan D.", "Friese", role="aut", comment = c(ORCID = "0000-0002-4121-2195")), + person("Frederic Y.", "Bois", role="ctb", comment = c(ORCID = " 0000-0002-4154-0391")), + person("Free Software Foundation, Inc.", role="cph") +) Description: Tools that facilitate ordinary differential equation (ODE) modeling in 'R'. This package allows one to perform simulations for ODE models that are encoded in the GNU 'MCSim' model specification language (Bois, 2009) using ODE solvers from the 'R' package 'deSolve' (Soetaert et al., 2010) . -Depends: - methods, - tools Imports: - deSolve + deSolve, + methods, + tools URL: https://CRAN.R-project.org/package=MCSimMod, https://github.com/USEPA/MCSimMod License: GPL-3 Encoding: UTF-8 @@ -22,15 +21,15 @@ LazyData: true Roxygen: list(markdown = TRUE) RoxygenNote: 7.3.2 Suggests: - knitr, - rmarkdown, - testthat (>= 3.0.0) + knitr, + rmarkdown, + testthat (>= 3.0.0) Config/Needs/dev: - devtools, - styler (== 1.10.3), - testthat, - covr + devtools, + styler (== 1.10.3), + testthat, + covr Config/Needs/website: - r-lib/pkgdown + r-lib/pkgdown Config/testthat/edition: 3 VignetteBuilder: knitr From d857c900234db0e7408cc4e30332b55caea0c413 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Thu, 31 Jul 2025 14:06:25 -0400 Subject: [PATCH 59/69] Formatted 'DESCRIPTION' file. --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index bdf19e9..80a1eb4 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -8,7 +8,7 @@ Authors@R: c( person("Ryan D.", "Friese", role="aut", comment = c(ORCID = "0000-0002-4121-2195")), person("Frederic Y.", "Bois", role="ctb", comment = c(ORCID = " 0000-0002-4154-0391")), person("Free Software Foundation, Inc.", role="cph") -) + ) Description: Tools that facilitate ordinary differential equation (ODE) modeling in 'R'. This package allows one to perform simulations for ODE models that are encoded in the GNU 'MCSim' model specification language (Bois, 2009) using ODE solvers from the 'R' package 'deSolve' (Soetaert et al., 2010) . Imports: deSolve, From cde83cd4914f80984c26126167ac760b97b5cad5 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Thu, 31 Jul 2025 17:07:01 -0400 Subject: [PATCH 60/69] Corrected typographical error in 'details.Rmd'. --- vignettes/details.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/details.Rmd b/vignettes/details.Rmd index cb29256..8f674be 100644 --- a/vignettes/details.Rmd +++ b/vignettes/details.Rmd @@ -23,7 +23,7 @@ an ODE model that describes the state of the system at $t$ (i.e., at a specific \begin{equation} \frac{\textrm{d}}{\textrm{d}t}y(t) = f(y(t), \theta, t), \end{equation} -where $f$ is a vector-value function (of dimension $n$) and \theta is a vector of parameters (i.e., constants or variables other than state variables and the independent variable). +where $f$ is a vector-value function (of dimension $n$) and $\theta$ is a vector of parameters (i.e., constants or variables other than state variables and the independent variable). In order to obtain a specific solution for a system of ODEs, one must know the initial state of the system, \begin{equation} From fbfdb754c2bb2a63a5f670a005b6d4234143b36c Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 1 Aug 2025 10:58:01 -0400 Subject: [PATCH 61/69] Corrected a typographical error in 'pbpk_demo.Rmd' and made minor format changes. --- vignettes/pbpk_demo.Rmd | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 30d6c9b..4976390 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -104,7 +104,7 @@ To construct the state equations for the model, the following “calculated para In addition to the model parameters, the following time-varying quantities are needed to construct the state equations: -* $C_\textrm{L}(t) = \frac{A_\textrm{L}(t))}{V_\textrm{L}}$, the concentration (of Substance X) in the liver (mg/L) at time $t$; +* $C_\textrm{L}(t) = \frac{A_\textrm{L}(t)}{V_\textrm{L}}$, the concentration (of Substance X) in the liver (mg/L) at time $t$; * $C_\textrm{F}(t) = \frac{A_\textrm{F}(t)}{V_\textrm{F}}$, the concentration in the fat (mg/L) at time $t$; * $C_\textrm{AB}(t) = \frac{A_\textrm{AB}(t)}{V_\textrm{AB}}$, the concentration in the arterial blood (mg/L) at time $t$; * $C_\textrm{VB}(t) = \frac{A_\textrm{VB}(t)}{V_\textrm{VB}}$, the concentration in the venous blood (mg/L) at time $t$; @@ -219,7 +219,7 @@ pbpk_mod$Y0 As stated in the model specification file, `pbpk_simple.model`, the default values for the initial conditions are all zero. -Suppose that we want to examine results for 100 hours following oral administration with an output resolution of 0.1 hours. We can create a vector of desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. +Suppose that we want to perform a simulation and generate results for 100 hours following oral administration with an output resolution of 0.1 hours. We can create a vector of desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 100.0$) using the following command. ```{r, eval = FALSE} times <- seq(from = 0, to = 100, by = 0.1) @@ -250,7 +250,8 @@ We can also verify that the total blood flow to the non-blood compartments in ou ```{r, eval = FALSE} cat( - "Total blood flow to compartments:", pbpk_mod$parms[["Q_L"]] + pbpk_mod$parms[["Q_F"]] + pbpk_mod$parms[["Q_R"]], + "Total blood flow to compartments:", + pbpk_mod$parms[["Q_L"]] + pbpk_mod$parms[["Q_F"]] + pbpk_mod$parms[["Q_R"]], "L/h\n" ) #> Total blood flow to compartments: 5.303301 L/h From 88d37238bd0a42b7f5769726dd962dcdfe525f95 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 1 Aug 2025 11:23:27 -0400 Subject: [PATCH 62/69] Corrected typographical error in 'newt_cool_demo.Rmd'. --- vignettes/newt_cool_demo.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/newt_cool_demo.Rmd b/vignettes/newt_cool_demo.Rmd index 5029695..10fc9e0 100644 --- a/vignettes/newt_cool_demo.Rmd +++ b/vignettes/newt_cool_demo.Rmd @@ -20,7 +20,7 @@ knitr::opts_chunk$set( ## Model Description -According to Newton's Law of Cooling, a the rate of change of the temperature of a body is proportional to the difference in the ambient temperature and the current temperature of the body. So, if $T(t)$ is the temperature of the body at time $t$, $T_\textrm{amb}$ is the ambient temperature, and $r>0$ is a constant of proportionality (with units of one over time), then +According to Newton's Law of Cooling, the rate of change of the temperature of a body is proportional to the difference in the ambient temperature and the current temperature of the body. So, if $T(t)$ is the temperature of the body at time $t$, $T_\textrm{amb}$ is the ambient temperature, and $r>0$ is a constant of proportionality (with units of one over time), then \begin{equation} \frac{\textrm{d}}{\textrm{d}t}T(t) = -r \left( T(t) - T_\textrm{amb} \right). \end{equation} From 4ff186c45071f70c2f5ab1af93b3b3cd4f9cfc4e Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 1 Aug 2025 12:07:21 -0400 Subject: [PATCH 63/69] Minor modifications to three vignettes. --- vignettes/events_demo.Rmd | 2 +- vignettes/inputs_demo.Rmd | 12 ++++++------ vignettes/pk1_demo.Rmd | 2 +- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/vignettes/events_demo.Rmd b/vignettes/events_demo.Rmd index 48b1217..8a978af 100644 --- a/vignettes/events_demo.Rmd +++ b/vignettes/events_demo.Rmd @@ -41,7 +41,7 @@ where $k_{01}$ is the rate constant (with units of one over time) that, along wi \end{equation} where $V_\textrm{d}$ is a parameter representing the effective volume of the central compartment, or the "volume of distribution." The model includes another output variable, \begin{equation} - A_\textrm{tot} = A_0 + A_1 + A_2, + A_\textrm{tot}(t) = A_0(t) + A_1(t) + A_2(t), \end{equation} that represents the total amount of substance in the system. Finally, the model includes an additional state variable that represents the area under the concentration vs. time curve (AUC), as this is a quantity that is often computed in pharmacokinetic analyses. The AUC for the period from time $0$ to time $t$ is given by $\textrm{AUC}(t) = \int_0^t C(\tau) \, \textrm{d}\tau$ and thus the state equation for this quantity is \begin{equation} diff --git a/vignettes/inputs_demo.Rmd b/vignettes/inputs_demo.Rmd index 019f27a..a8bee9b 100644 --- a/vignettes/inputs_demo.Rmd +++ b/vignettes/inputs_demo.Rmd @@ -37,22 +37,22 @@ In this ODE model, there are three "compartments" (represented as rectangular bo \end{align} where $k_{01}$ is the rate constant (with units of one over time) that, along with the value of $A_0$, determines the rate of delivery of the substance to the body and $k_{12}$ is the rate constant (with units of one over time) that, along with the value of $A_1$, determines the rate of clearance from the body. In addition to the state variables, the model includes an "output" variable, $C$, that represents the concentration in the central compartment. The value of this variable is computed as \begin{equation} - C(t) = \frac{A_1(t)}{V_\textrm{d}}, + C(t) = \frac{A_1(t)}{V_\textrm{d}(t)}, \end{equation} -where $V_\textrm{d}$ is a variable representing the effective volume of the central compartment, or the "volume of distribution." For this model, +where $V_\textrm{d}(t)$ is a variable representing the effective volume of the central compartment, or the "volume of distribution," at time $t$. For this model, \begin{equation} V_\textrm{d}(t) = V_\textrm{d}^\textrm{C} \cdot M(t), \end{equation} where $V_\textrm{d}^\textrm{C}$ is a scaling constant (parameter) and $M(t)$ is an input variable that represents body mass. The model also includes an output variable, \begin{equation} - A_\textrm{tot} = A_0 + A_1 + A_2, + A_\textrm{tot}(t) = A_0(t) + A_1(t) + A_2(t), \end{equation} that represents the total amount of substance in the system. Finally, the model includes an additional state variable that represents the area under the concentration vs. time curve (AUC), as this is a quantity that is often computed in pharmacokinetic analyses. The AUC for the period from time $0$ to time $t$ is given by $\textrm{AUC}(t) = \int_0^t C(\tau) \, \textrm{d}\tau$ and thus the state equation for this quantity is \begin{equation} \frac{\textrm{d}}{\textrm{d}t} \textrm{AUC}(t) = C(t). \end{equation} -In order to solve an initial value problem for the classical PK model, one needs to provide the values of the three parameters ($k_{01}$, $k_{12}$, and $V_\textrm{d}^\textrm{C}$), an input variable ($M(t)$), and the initial values of the four state variables ($A_0$, $A_1$, $A_2$, and $\textrm{AUC}$). +In order to solve an initial value problem for the classical PK model, one needs to provide the values of the three parameters ($k_{01}$, $k_{12}$, and $V_\textrm{d}^\textrm{C}$), an input variable ($M$), and the initial values of the four state variables ($A_0$, $A_1$, $A_2$, and $\textrm{AUC}$). ## MCSim Model Specification @@ -93,7 +93,7 @@ pk1_mod$parms pk1_mod$Y0 ``` -Suppose the animal being dosed has a body mass of 0.25 kg initially (i.e., at the beginning of the simulation) and a body mass of 1.0 kg 20 hours later. (Admittedly, this is a large relative increase in body mass over a 20-hour period, but serves to illustrate the diluting effect of increased body mass on concentration, as we shall see.) We can define a matrix that lists the values of the body mass at various times. The default behavior of the **deSolve** integrators is to use linear interpolation to determine values of input variables at times that are not listed, but other options are available. We can create an appropriate input variable matrix for our simulation (and examine it) using the following commands. +Suppose the animal being dosed has a body mass of 0.25 kg initially (i.e., at the beginning of the simulation) and a body mass of 1.0 kg 20 hours later. (Admittedly, this is a large relative increase in body mass over a 20-hour period, but serves to illustrate the diluting effect of increasing body mass on concentration, as we shall see.) We can define a matrix that lists the values of the body mass at various times. The default behavior of the **deSolve** integrators is to use linear interpolation to determine values of input variables at times that are not listed, but other options are available. We can create an appropriate input variable matrix for our simulation (and examine it) using the following commands. ```{r} # Define body mass input. M_table <- cbind(times = c(0, 20), M_in = c(0.25, 1.0)) @@ -139,4 +139,4 @@ legend("topright", lty = c(1, 2), lwd = 2 ) ``` -Note that for the "varying body mass" simulation, the increase in body mass had a diluting effect on concentration. That is, concentrations tended to be less for the "varying body mass" scenario than for the "constant body mass" scenario because increases in body mass ($M$) and corresponding increases in volume of distribution ($V_\textrm{d}$) caused concentration ($C$) to decrease more rapidly than would be the case for a constant body mass scenario in which clearance processes alone effect reductions in concentration. +Note that for the "varying body mass" simulation, the increase in body mass had a diluting effect on concentration. That is, concentrations tended to be less for the "varying body mass" scenario than for the "constant body mass" scenario because increases in body mass ($M$) and corresponding increases in volume of distribution ($V_\textrm{d}$) caused concentration ($C$) to decrease more rapidly than would be the case for the constant body mass scenario, in which clearance processes alone effected reductions in concentration. diff --git a/vignettes/pk1_demo.Rmd b/vignettes/pk1_demo.Rmd index 5f37ba3..03315e9 100644 --- a/vignettes/pk1_demo.Rmd +++ b/vignettes/pk1_demo.Rmd @@ -37,7 +37,7 @@ where $k_{01}$ is the rate constant (with units of one over time) that, along wi \end{equation} where $V_\textrm{d}$ is a parameter representing the effective volume of the central compartment, or the "volume of distribution." The model includes another output variable, \begin{equation} - A_\textrm{tot} = A_0 + A_1 + A_2, + A_\textrm{tot}(t) = A_0(t) + A_1(t) + A_2(t), \end{equation} that represents the total amount of substance in the system. Finally, the model includes an additional state variable that represents the area under the concentration vs. time curve (AUC), as this is a quantity that is often computed in pharmacokinetic analyses. The AUC for the period from time $0$ to time $t$ is given by $\textrm{AUC}(t) = \int_0^t C(\tau) \, \textrm{d}\tau$ and thus the state equation for this quantity is \begin{equation} From 1fb91654347ee3d8f0c66dbcb458d8836180ded0 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Mon, 4 Aug 2025 14:32:27 -0400 Subject: [PATCH 64/69] Updated badges in 'README' file. --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index c050d0d..aa74f35 100644 --- a/README.md +++ b/README.md @@ -1,9 +1,9 @@ # MCSimMod: An R Package for Working with MCSim Models -[![Docs Badge](https://img.shields.io/badge/Documentation-online-brightgreen)](https://usepa.github.io/MCSimMod) -[![](https://www.r-pkg.org/badges/version/MCSimMod)](https://cran.r-project.org/web/packages/MCSimMod/) -[![CRAN RStudio mirror downloads](https://cranlogs.r-pkg.org/badges/MCSimMod)](https://cran.r-project.org/web/packages/MCSimMod/) +[![Documentation](https://img.shields.io/badge/Documentation-online-brightgreen)](https://usepa.github.io/MCSimMod) +[![CRAN Version](https://www.r-pkg.org/badges/version/MCSimMod)](https://cran.r-project.org/web/packages/MCSimMod/) +[![CRAN Downloads](https://cranlogs.r-pkg.org/badges/grand-total/MCSimMod)](https://cran.r-project.org/web/packages/MCSimMod/) [![GitHub Actions Workflow Status](https://img.shields.io/github/actions/workflow/status/USEPA/MCSimMod/main.yml)](https://github.com/USEPA/MCSimMod/actions?query=branch%3Amain) [![GitHub Release](https://img.shields.io/github/v/release/USEPA/MCSimMod)](https://github.com/USEPA/MCSimMod/releases) From ae572aa20c62232ed54b06fce9b23a4ee62b1e97 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 8 Aug 2025 14:40:34 -0400 Subject: [PATCH 65/69] Corrected typographical error in 'pbpk_demo.Rmd'. --- vignettes/pbpk_demo.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index 4976390..b4992a6 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -25,7 +25,7 @@ Like any pharmacokinetic (PK) model, a physiologically based pharmacokinetic (PB knitr::include_graphics("pbpk_basic_model_schematic.png") ``` -Substance X can enter the body through oral and/or intravenous routes and it is eliminated via saturable metabolism in the liver. The kinetics of distribution are assumbed to be "perfusion limited," so concentrations in different tissues depend on steady state concentration ratios, or "partition coefficients," for each type of tissue. +Substance X can enter the body through oral and/or intravenous routes and it is eliminated via saturable metabolism in the liver. The kinetics of distribution are assumed to be "perfusion limited," so concentrations in different tissues depend on steady state concentration ratios, or "partition coefficients," for each type of tissue. The state variables for the PBPK model include: From 3caf2698703697bfa20f4971434901244b2159db Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 15 Aug 2025 10:37:38 -0400 Subject: [PATCH 66/69] Updated version number to 1.0. --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index 80a1eb4..423d8e0 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,6 +1,6 @@ Package: MCSimMod Title: Working with 'MCSim' Models -Version: 0.9.1.9000 +Version: 1.0 Authors@R: c( person("Dustin F.", "Kapraun", role=c("aut", "cre"), email = "kapraun.dustin@epa.gov", comment = c(ORCID = "0000-0001-5570-6383")), person("Todd J.", "Zurlinden", role="aut", comment = c(ORCID = "0000-0003-1372-3913")), From 8c5bb839c5b80efc6c2b9ad9f49b9e38c792bdac Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 15 Aug 2025 11:15:48 -0400 Subject: [PATCH 67/69] Made minor changes in response to Copilot review. --- paper/paper.bib | 2 +- vignettes/pbpk_demo.Rmd | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index 4e867c2..974a4eb 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -100,7 +100,7 @@ @article{Bernstein2021_template doi = {10.1093/toxsci/kfab063}, } -@book{Lotka2025, +@book{Lotka1925, author={Lotka, A. J.}, title={Elements of Physical Biology}, year={1925}, diff --git a/vignettes/pbpk_demo.Rmd b/vignettes/pbpk_demo.Rmd index b4992a6..8725764 100644 --- a/vignettes/pbpk_demo.Rmd +++ b/vignettes/pbpk_demo.Rmd @@ -99,8 +99,8 @@ To construct the state equations for the model, the following “calculated para * $V_\textrm{RC} = 1.0 - (V_\textrm{LC} + V_\textrm{FC} + V_\textrm{ABC} + V_\textrm{VBC})$, constant volume fraction of body mass that is the rest of body (L/kg); * $V_\textrm{R} = V_\textrm{RC} \cdot M$, volume of the rest of body (L); * $V_\textrm{max} = V_\textrm{maxC} \cdot M^{0.75}$, maximum rate of metabolism (mg/h); -* $R_\textrm{oral} = D_\textrm{oral} \cdot M ⁄ 24$, the oral dose rate (mg/h); and -* $R_\textrm{IV} = D_\textrm{IV} \cdot M ⁄ 24$, the intravenous dose rate (mg/h); +* $R_\textrm{oral} = D_\textrm{oral} \cdot M / 24$, the oral dose rate (mg/h); and +* $R_\textrm{IV} = D_\textrm{IV} \cdot M / 24$, the intravenous dose rate (mg/h); In addition to the model parameters, the following time-varying quantities are needed to construct the state equations: @@ -109,7 +109,7 @@ In addition to the model parameters, the following time-varying quantities are n * $C_\textrm{AB}(t) = \frac{A_\textrm{AB}(t)}{V_\textrm{AB}}$, the concentration in the arterial blood (mg/L) at time $t$; * $C_\textrm{VB}(t) = \frac{A_\textrm{VB}(t)}{V_\textrm{VB}}$, the concentration in the venous blood (mg/L) at time $t$; * $C_\textrm{R}(t) = \frac{A_\textrm{R}(t)}{V_\textrm{R}}$, the concentration in the rest of body (mg/L) at time $t$; -* $R_\textrm{m}(t) = \frac{V_\textrm{max} \cdot C_\textrm{L}(t) ⁄ P_\textrm{L}}{ K_\textrm{m} + C_\textrm{L}(t) ⁄ P_\textrm{L}}$, the rate of metabolism in the liver (mg/h) at time $t$; and +* $R_\textrm{m}(t) = \frac{V_\textrm{max} \cdot C_\textrm{L}(t) / P_\textrm{L}}{ K_\textrm{m} + C_\textrm{L}(t) / P_\textrm{L}}$, the rate of metabolism in the liver (mg/h) at time $t$; and * $R_\textrm{abs}(t) = k_\textrm{abs} \cdot A_\textrm{G}(t)$, the rate of absorption from the gut lumen to the liver (mg/h) at time $t$. The state equations for the PBPK model are: @@ -136,7 +136,7 @@ In addition to the state variables that have already been described, we included Also, in addition to the time-varying quantities previously mentioned, the model includes another output variable, \begin{equation} - A_\textrm{tot}(t) = A_\textrm{dose}(t) - \left( A_\textrm{G}(t) + A_\textrm{F}(t) + A_\textrm{AB}(t) + A_\textrm{VB}(t) + A_\textrm{R}(t) \right) - A_\textrm{m}(t), + A_\textrm{tot}(t) = A_\textrm{dose}(t) - \left( A_\textrm{G}(t) + A_\textrm{F}(t) + A_\textrm{AB}(t) + A_\textrm{VB}(t) + A_\textrm{R}(t) \right) - A_\textrm{m}(t), \end{equation} that represents the total amount of substance that has been "lost" vs. time. This amount is calculated as [total (cumulative) amount that has entered in the organism] - [total amount currently in the organism] - [total (cumulative) amount that has been eliminated from the organism]. Therefore, if the model "conserves mass" as it should, the value of $A_\textrm{tot}(t)$ should be zero (or very close to zero for numerical solutions to an IVP) at all times $t$. From 788f881af0d68cb3e12a37411df615a3ba6211d9 Mon Sep 17 00:00:00 2001 From: dfkapraun Date: Fri, 15 Aug 2025 15:16:45 +0000 Subject: [PATCH 68/69] (auto) Paper PDF Draft --- paper/paper.pdf | Bin 224400 -> 224400 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/paper/paper.pdf b/paper/paper.pdf index 809569d008915c39bfbb4fb3c81d0becdb2ff732..24d92f95c60a7fbcf3de7c030cde223f3a62ce37 100644 GIT binary patch delta 261 zcmbPmlXt>R-i9rVvzPH%=o*@a7@ArcnpqheM@@gYgi&Jq!DWn@OuQ&E)6G{h>Z1u2 zuVget723XWC8GqRieZX*T8g1XimrK@d77?Cin*z-Ws;e>ZenVpv9V@tgYzQgY9+1WCzytt^D@UOK delta 261 zcmbPmlXt>R-i9rVvzPIi>lzz|7@AlaSXh}@MooXXgi&Jq!DWn@OuQ&E)6G{h>Z1u2 zuVget723XWC8GqRih)6*g^_`&iLM!t)HN|lPSs6HF|^RNNHI4}OEFKh0Lr$%UB$Tl z?J6e5?P})6hK42v7C`GY74&`cQ(O{DQWZ2@tc(ndOby_Y+eMO?f3iEfSU4NG8Jn9L n8e3Yrx*52-x|v%TIGVedIU2f|7@1kvDcBHFvOOS+*?|cF-uy-- From 6c6c037e2585c38c8ee3fbb832b5d0f8da8841a1 Mon Sep 17 00:00:00 2001 From: dkapraun Date: Fri, 15 Aug 2025 11:43:47 -0400 Subject: [PATCH 69/69] Made minor changes in response to Copilot review. --- vignettes/pk1_demo.Rmd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vignettes/pk1_demo.Rmd b/vignettes/pk1_demo.Rmd index 03315e9..16a4c8b 100644 --- a/vignettes/pk1_demo.Rmd +++ b/vignettes/pk1_demo.Rmd @@ -140,7 +140,7 @@ We can examine the parameter values and initial conditions that will be used for pk1_mod$parms pk1_mod$Y0 ``` -(Note that $k_{01}$ was assigned it's default value of 1.0 because it wasn't specifically provided a value in the call to the `updateParms()` method.) +(Note that $k_{01}$ was assigned its default value of 1.0 because it wasn't specifically provided a value in the call to the `updateParms()` method.) We can perform a simulation that provides results for the desired output times (i.e., $t = 0, 0.1, 0.2, \ldots, 20.0$) using the following commands. ```{r, results = 'hide'}