Changes between Initial Version and Version 1 of Ticket #15074, comment 5


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Timestamp:
May 1, 2024, 11:29:26 AM (20 months ago)
Author:
Tom Goddard

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  • Ticket #15074, comment 5

    initial v1  
    1 {{{
     1
    22Dear All,
    33
    … …  
    1212Ute
    1313________________________________
    14 From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
    15 Sent: Tuesday, April 30, 2024 20:07
    16 To: goddard@cgl.ucsf.edu <goddard@cgl.ucsf.edu>; Ute Roehrig <Ute.Roehrig@sib.swiss>
    17 Cc: meng@cgl.ucsf.edu <meng@cgl.ucsf.edu>; pett@cgl.ucsf.edu <pett@cgl.ucsf.edu>
    18 Subject: Re: [ChimeraX] #15074: perframe/coordset: commands executed with old coordset
    19 
    20 #15074: perframe/coordset: commands executed with old coordset
    21 -------------------------------------------+-------------------------
    22           Reporter:  Ute.Roehrig@…         |      Owner:  Tom Goddard
    23               Type:  defect                |     Status:  assigned
    24           Priority:  moderate              |  Milestone:
    25          Component:  MD/Ensemble Analysis  |    Version:
    26         Resolution:                        |   Keywords:
    27         Blocked By:                        |   Blocking:
    28 Notify when closed:                        |   Platform:  all
    29            Project:  ChimeraX              |
    30 -------------------------------------------+-------------------------
    31 Comment (by Tom Goddard):
    32 
    33  One thing to consider is that the order of going to the next coordinate
    34  sets and computing hydrogen bonds.  In your commands
    35 
    36  perframe evalhb
    37  coordset #1 1,20 holdseteady :LIG
    38 
    39  it will update the hydrogen bonds, then change to the next time step, then
    40  show the frame (done by the wait command).  Probably you want to advance
    41  to the next time and then update the hydrogen bonds, then render.  So put
    42  the perframe after the coordset command.
    43 
    44  coordset #1 1,20 holdseteady :LIG
    45  perframe evalhb
    46 --
    47 Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/15074#comment:4>
    48 ChimeraX <https://www.rbvi.ucsf.edu/chimerax/>
    49 ChimeraX Issue Tracker
    50 }}}
    5114
    5215[attachment:"mmg-0188-traj-short.pdb.gz"]