Superancillary equations for PC-SAFT

This repository provides runnable, reproducible code for fitting superancillary equations for the PC-SAFT equation of state

By Ian Bell, NIST ([email protected])

The outputs of running the fitting are included in the repository, but the build files (needed for Visual Studio/ninja/make, etc.) and binaries are not

Building and running

On windows, standard cmake commands executed from this a shell in the folder containing this file will do the job:

cd bld
cmake ..
cmake --build . --config Release
Release\fitmain

On WSL2 in vscode, running on an ubuntu 20.04 image, the C++ build tools will pick up the correct building arguments if you open this folder in the WSL2 image and have installed the C++ build tools in the WSL2 image. Then:

  • Select the Build configuration (Debug, Release)
  • Select the target (fitmain)
  • Build & run
  • The outputs will be in the build folder at completion

On linux, similar to windows:

cd build
cmake .. -DCMAKE_BUILD_TYPE=Release
cmake --build .
./fitmain

Plotting

To ensure complete reproducibility, the script used to generate the figures is also included in this repository: make_figures.py

License

See LICENSE file

GitHub

View Github