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Add 'graft' command #834

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Merged
merged 18 commits into from
Aug 18, 2020
Merged

Add 'graft' command #834

merged 18 commits into from
Aug 18, 2020

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drroe
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@drroe drroe commented Aug 18, 2020

Adds a new command, 'graft' which can be used to graft all or part of one COORDS set onto another COORDS set.

> help graft
  [help graft]
	src <source COORDS> [srcframe <#>] [srcfitmask <mask>] [srcmask <mask>]
	tgt <target COORDS> [tgtframe <#>] [tgtfitmask <mask>] [tgtmask <mask>]
	name <output COORDS> [bond <tgt>,<src> ...]

Also adds manual entry and a test.

Note, this functionality was already possible with existing commands (see the test in Test_CombineCrd); this command just simplifies the process a bit.

@drroe drroe added the New Command New command for cpptraj label Aug 18, 2020
@drroe drroe self-assigned this Aug 18, 2020
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lgtm-com bot commented Aug 18, 2020

This pull request introduces 1 alert when merging f414ea1 into 53250cf - view on LGTM.com

new alerts:

  • 1 for Constant return type

@drroe drroe merged commit d6bfe2f into Amber-MD:master Aug 18, 2020
@drroe drroe deleted the graft branch August 18, 2020 18:00
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