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Add ability to save more than 1 representative structure per cluster #607
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…me variable. Update remaining best rep functions and comment out unused best rep function in ClusterNode.
…est rep trajectory output. If repframe is specified, frames are written to individual files, otherwise representatives from the same cluster are put in the same file.
I would like to use the 'savenreps' feature to get 30 representative structures with the 'cluster' command, but cpptraj does not seem to understand it. That is, it gives the following error message: [cluster] Not all arguments handled: [ savenreps 30 ]. Also, the 'help savenreps' command says 'No help found for savenreps '. I updated and recompiled my Ambertools18, but I could not get the 'savenreps' feature work so far. Could someone identify the problem? Thank you very much! |
The savenreps functionality hasn’t been ported to AmberTools yet (it will be in AT19). You’ll have to use the GitHub version for now. |
I see, thank you! |
Add the
savenreps <#>
keyword to thecluster
analysis command. If this keyword is specified, the top<#>
structures will be saved instead of only the top structure. This will slightly change the output format of the summary and info files when used. Each line of the summary file will now have<#>
times 2 extra columnsWhere
Rep
is the representative frame andRepScore
is the score based on the current method for choosing representative structures. The#Representative frames:
line of the info file will have format:Where C0 is the top cluster and CN is the final cluster.