Code

secondary structure analysis fix#153

Code

Merged

SamCox822 merged 17 commits intomainur-whitelab/md-agent:mainfrom ss_analysis_fixur-whitelab/md-agent:ss_analysis_fixCopy head branch name to clipboardAug 8, 2024

+218-8,405

Commits

Commits on Aug 6, 2024

• only dssp on last frame

  SamCox822

  committed
  6cbf844

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• residues in ss msg more accurate

  SamCox822

  committed
  b1ed791

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• formatting

  SamCox822

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  4d52dd5

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• get ids uniprot test broke

  SamCox822

  committed
  59b9f2c

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• ensure that rgy figs aren't overwriting each other

  SamCox822

  committed
  108aacd

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• removing stale experiment nbs

  SamCox822

  committed
  a7dd1d7

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Commits on Aug 8, 2024

• agent can input 'first' 'last' or 'all' for dssp now & adjusted description

  SamCox822

  committed
  18f2a13

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• adjusting rgy to take traj & wrote missing unit tests

  SamCox822

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  9b4a0b9

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• changed plot fig saving rgy

  SamCox822

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  ee6eb4e

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• memory defaults to false

  SamCox822

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  c8a4eb2

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• correcting save of file to path registry in rgy per frame, saving an ID instead of a path

  Jgmedina95

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  2d1cc68

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• in radius of gyration average: adding a check to first see if the rgy of the simulation has been calculated and saved to avoid repetition

  Jgmedina95

  committed
  bb650a1

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• in radius of gyration average: adding a check to first see if the rgy of the simulation has been calculated and saved to avoid repetition

  Jgmedina95

  committed
  cc20e52

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• correcting bug at saving the dssp file in the path registry

  Jgmedina95

  committed
  fbdb63e

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• now that we are here, also corrected the path registry bug in the rdf tool

  Jgmedina95

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  7e0a9c9

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• adjust re-compute in rgy

  SamCox822

  authored
  52fabe0

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• formatttttting

  SamCox822

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  431fa41

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