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Bug #1832

'gmx trjconv -dump t' gives no output if t < frame timestep

Added by Viveca Lindahl about 4 years ago. Updated almost 2 years ago.

Status:
Closed
Priority:
Low
Assignee:
-
Category:
analysis tools
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

With time between xtc frames = 1000 ps

gmx trjconv -s topol.tpr -f traj_comp.xtc -dump 500

gives the t=1000 frame

but

gmx trjconv -s topol.tpr -f traj_comp.xtc -dump 499

gives no output.


Related issues

Related to GROMACS - Task #2115: trjconv does too many things, and combinations of them work poorlyNew

Associated revisions

Revision d27e9055 (diff)
Added by Erik Lindahl almost 2 years ago

Fix trjconv for tdump<frame timestep

Set frame timestep before starting the loop by
reading first two frames and rewinding, and make
sure we always write something to the dump output
based on best-guess (if there is at least one
input frame present).

Fixes #1832.

Change-Id: Ic1db912c966448e68b307cfc1fd492f4677e7ab4

History

#1 Updated by Viveca Lindahl about 4 years ago

Correction: there is actually 'trajout.xtc' output, but it's empty and doing e.g. gmx check on it generates an error:

Assertion failed:
Condition: !bOK
Inconsistent results - OK status from read_first_xtc, but 0 atom coords read

#2 Updated by Mark Abraham almost 3 years ago

  • Related to Task #2115: trjconv does too many things, and combinations of them work poorly added

#3 Updated by Gerrit Code Review Bot almost 2 years ago

Gerrit received a related patchset '1' for Issue #1832.
Uploader: Erik Lindahl ()
Change-Id: gromacs~release-2018~Ic1db912c966448e68b307cfc1fd492f4677e7ab4
Gerrit URL: https://gerrit.gromacs.org/7422

#4 Updated by Erik Lindahl almost 2 years ago

  • Status changed from New to Fix uploaded

#5 Updated by Erik Lindahl almost 2 years ago

  • Status changed from Fix uploaded to Resolved

#6 Updated by Erik Lindahl almost 2 years ago

  • Status changed from Resolved to Closed

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