Auto equil#89
Open
matteoaldeghi wants to merge 4 commits into
Open
Conversation
Member
|
@shuail - can you have a look at this and see if you'd like this and if it works for you? |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This adds the option to use detectEquilibration from the timeseries module to detect the equilibrated region of the windows automatically. It modifies the uncorrelate function to do this. When using the option, it is still possible to specify how much to discard at the beginning with the '-s' flag, but the time specified ends up being only a lower-bound equilibration time in this case. At the moment I made it incompatible with the '-f' flag for the time-reverse plots as I imagine it would result in something different from what the plots were intended to be.
I ran it on a couple of different sets of xvg files from gromacs and had no issues, however, considering I am not that familiar with the code, it is probably worth double checking it works indeed as you would expect and does not interfere with anything else...