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Add multipucker action #902

Merged
merged 48 commits into from
May 12, 2021
Merged

Add multipucker action #902

merged 48 commits into from
May 12, 2021

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drroe
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@drroe drroe commented May 11, 2021

Version 5.3.3

This adds the multipucker action. Similar to multidihedral, multipucker will search for specified pucker types in a given residue range and automatically set up and calculate the pucker. Addresses #893.

  [help multipucker]
	[<name>] [<pucker types>] [resrange <range>] [out <filename>]
	[altona|cremer] [puckertype <name>:<a0>:<a1>:<a2>:<a3>:<a4>[:<a5>] ...]
	[amplitude [ampout <ampfile>]] [theta [thetaout <thetafile>]]
	[range360] [offset <offset>]
	<pucker types> =  nucleic furanose pyranose

Adds a test and manual entry for this.

This PR also does the following:

  • Fix segfault when doing info commands with no topology loaded.
  • Avoid divide by zero in nativecontacts PDB output when no native contacts detected.
  • Adds a note about GMXDATA environment variable to address GMXDATA variable needs to be documented. #901.

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lgtm-com bot commented May 11, 2021

This pull request introduces 1 alert when merging 186f38e into 46b3c7e - view on LGTM.com

new alerts:

  • 1 for Too few arguments to formatting function

@drroe drroe merged commit ab22ae2 into Amber-MD:master May 12, 2021
@drroe drroe deleted the multipucker branch May 12, 2021 11:55
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