Add ability to write axes, take user specified base pairs, and report all hydrogen bonds to nastruct#1037
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drroe merged 39 commits intoAmber-MD:masterfrom Jul 11, 2023
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since that can flip base axes
…edhb' etc keywords to the 'nastruct' action.
number as internal index into Bases
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Version 6.19.6.
Contains several enhancements to the
nastructaction. Should address #1036.First, formally adds the ability to write base, base pair, and base pair step axes to trajectory files:
The axes can be written to any trajectory format cpptraj can write. For example:
Adds the ability to specify base pairing directly. Should help in cases where base pair determination is difficult, or user wants to omit certain base pairs:
For example:
Also adds the ability to report the total number of all detected hydrogen bonds via the new
allhbkeyword, instead of only Watson-Crick-Franklin hydrogen bonds (the default).Adds tests and updates the manual.