Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

feature/rapid equilibrium reactions for CSTR #324

Open
wants to merge 1 commit into
base: master
Choose a base branch
from

Conversation

AntoniaBerger
Copy link
Collaborator

@AntoniaBerger AntoniaBerger commented Nov 18, 2024

Fixes #20.
This PR will add the feature to set reactions into a rapid equilibrium in liquid phase for the CSTR

Workflow:

  • Add a function that calculates the mass matrix with respect to conserved moieties.
  • Update residualImpl
  • Update consitentInitalisation
  • Update Jacobian
  • Update derivative Jacobian
  • Run tests and make sure my changes don't break existing functionality.
  • Add test, that ensures the functionality of the new feature.
  • Update the documentation.
  • Make Eigen libary obligatory for CADET

More information about the algorithm are available under the forum post about reactions in rapid equilibrium

@jbreue16
Copy link
Contributor

if you write the keyword to close the issue right in front of the corresponding issue, it will automatically be closed when the PR is merged. I.e. writing "fixes" instead of "resolves therefore" in the PR description .. maybe "resolves" also works

@AntoniaBerger AntoniaBerger changed the title Feature/rapid equilibrium reactions feature/rapid equilibrium reactions Nov 19, 2024
@@ -26,6 +26,9 @@
#include <string>
#include <vector>

#include <Eigen/Dense>
Copy link
Contributor

@jbreue16 jbreue16 Nov 28, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I think its time to make Eigen obligatory for CADET.
Currently, Eigen is only installed when the ENABLE_DG flag is set to ON (which is the default)
So when you are using Eigen in another submodule, the build will fail when ENABLE_DG is OFF

We can either make Eigen obligatory for CADET or you also guard the rapid-equilibrium reaction code with compile time flags checking for Eigen.
You can see this e.g. under /src/libcadet/CMakeLists.txt where the DG units are only included if the flag is ON

This is only relevant for the merge into master, so for now you can also just set this as the last todo in your todo list

@AntoniaBerger AntoniaBerger changed the title feature/rapid equilibrium reactions feature/rapid equilibrium reactions for CSTR Dec 18, 2024
@AntoniaBerger AntoniaBerger force-pushed the feature/rapid_equilibrium_reactions branch from 1765bfd to 6a4367e Compare January 15, 2025 14:32
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
Status: Todo
Development

Successfully merging this pull request may close these issues.

Implement reactions in quasi-equilibrium
2 participants