Add ability to save more than 1 representative structure per cluster#607

Merged

drroe merged 18 commits into

Amber-MD:masterfrom

drroe:cluster_nreps

May 18, 2018

Commits on Mar 26, 2018

DRR - Cpptraj: Test saving top N representatives from clustering
Daniel R. Roe
committed
Merge branch 'master' into cluster_nreps
Daniel R. Roe
committed

Commits on Apr 10, 2018

Merge branch 'master' into cluster_nreps
Daniel R. Roe
committed
DRR - Cpptraj: Save best representative frames and their scores in separate array.
Daniel R. Roe
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DRR - Cpptraj: Add nRepsToSave variable
Daniel R. Roe
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DRR - Cpptraj: Add savenreps keyword
Daniel R. Roe
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DRR - Cpptraj: Use new bestReps array exclusively - remove old repFrame variable. Update remaining best rep functions and comment out unused best rep function in ClusterNode.
Daniel R. Roe
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DRR - Cpptraj: Add ability to write multiple best reps to summary
Daniel R. Roe
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DRR - Cpptraj: Cluster best nreps test
Daniel R. Roe
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DRR - Cpptraj: Add multiple cluster reps output to info file
Daniel R. Roe
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DRR - Cpptraj: Ensure if multiple reps specified they are saved to single rep traj
Daniel R. Roe
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DRR - Cpptraj: Enable writing of multiple representative frames for best rep trajectory output. If repframe is specified, frames are written to individual files, otherwise representatives from the …
Daniel R. Roe
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DRR - Cpptraj: Some debug stuff, not enabled.
Daniel R. Roe
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DRR - Cpptraj: Enable cluster nreps test.
Daniel R. Roe
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Commits on May 11, 2018

Merge branch 'master' into cluster_nreps
Daniel R. Roe
committed

Commits on May 17, 2018

DRR - Cpptraj: Hide debug info.
Daniel R. Roe
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DRR - Cpptraj: Update minor internal version number
Daniel R. Roe
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Merge branch 'master' into cluster_nreps
Daniel R. Roe
committed