-
Notifications
You must be signed in to change notification settings - Fork 10
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
Bridge Rotational Coordinate Calculation Issues #9
Comments
Looping in @lisapankewitz as this is code added by CobivecoX. |
Dear Jake, Thanks for the feedback! One could for now probably for that case introduce a warning and add a try catch statement to continue without factorization. Let me think about this issue a bit further and get back to you! Have a great day! |
I also found that in the apicobasal calculations for the bridges there were sometimes a few outlier values that ruin the calculation. I added some checks for this to fix those outliers as well as some path fixing (some of the code expects/demands that the working directory be the examples directory) and some of the python/conda calls. |
Thanks so much, @jab0707, your feedback and interaction are so much appreciated! |
I don't know what you are trying to use the coordinates for @jab0707 but if you don't need the bridge region in particular, CobiVeCo 1.0 might be a good fallback solution for you before these issues get fixed: https://github.com/KIT-IBT/Cobiveco/releases/tag/v1.0 |
Hi @jab0707, If not, I could also create one but most likely not before the weekend, as I have a few other tasks in my plate. If that is fine with you, that would also work. |
In the computeRotationalBridges method, the solveTrajectDist function is called to solve the trajectory distance equation in calculating the rotational coordinates. This uses the ichol_autocomp function to compute a precondition matrix based on the Incomplete Cholesky factorization of the gradient operator matrix of the valve bridge. This factorization seems to fail in some cases (unclear why) and if removed the resulting solution is either unaffected or in some cases improved.
The text was updated successfully, but these errors were encountered: