Add quaternion RMSD calculation to `2drms` and `cluster` analyses#983

Merged

drroe merged 45 commits intoAmber-MD:masterfrom

drroe:quat_rmsd.withMaster

Jul 29, 2022

Commits on Apr 5, 2018

DRR - Cpptraj: Add some debug info
Daniel R. Roe
committed

Commits on Apr 6, 2018

DRR - Cpptraj: Initial test of Quaternion rmsd. Quaternion driver code from DL Theobald (https://theobald.brandeis.edu/qcp/)
Daniel R. Roe
committed
DRR - Cpptraj: Do the inner product using ordering preferred by cpptraj; eliminates need for re-ordering coordinates.
Daniel R. Roe
committed
DRR - Cpptraj: Add version that does not care about rotation matrix
Daniel R. Roe
committed
DRR - Cpptraj: add some debug info
Daniel R. Roe
committed
DRR - Cpptraj: Comment out unused functions
Daniel R. Roe
committed

Commits on Apr 9, 2018

DRR - Cpptraj: Add quaternion option to 2dRMS. Only about 1.04x faster than "normal" RMSD, so does not seem worth pursuing at this time.
Daniel R. Roe
committed

Commits on Apr 11, 2022

Merge branch 'master' into quat_rmsd.withMaster
Daniel R. Roe
committed

Commits on Apr 12, 2022

Commits on Apr 24, 2022

Commits on May 28, 2022

Merge branch 'master' into quat_rmsd.withMaster
drroe
committed

Commits on Jun 17, 2022

Merge branch 'master' into quat_rmsd.withMaster
drroe
committed

Commits on Jun 18, 2022

Commits on Jul 19, 2022

Merge branch 'master' into quat_rmsd.withMaster
drroe
committed

Commits on Jul 23, 2022

Merge branch 'master' into quat_rmsd.withMaster
drroe
committed

Commits on Jul 29, 2022