Add quaternion RMSD calculation to 2drms and cluster analyses
#983
Conversation
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
…aj; eliminates need for re-ordering coordinates.
…r than "normal" RMSD, so does not seem worth pursuing at this time.
…quat_rmsd.withMaster
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
Version 6.12.2.
This PR adds the option to use the quaternion-based RMSD calculation of Theobald & Piu (based on the code originally found in https://theobald.brandeis.edu/qcp/qcprot.c but adapted to C++ and modified for use with CPPTRAJ's internal routines) to the
2drmsandclustercommands via a new keyword,qrmsd. The quaternion RMSD returns the same values as Kabsch-based RMSD but tends to be about 15-20% faster. Adds a test, updates the manual, prints a citation when used, and adds a small blurb to the README.