Bug #1832
'gmx trjconv -dump t' gives no output if t < frame timestep
Status:
Closed
Priority:
Low
Assignee:
-
Category:
analysis tools
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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
Associated revisions
History
#1 Updated by Viveca Lindahl almost 5 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 over 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 over 2 years ago
Gerrit received a related patchset '1' for Issue #1832.
Uploader: Erik Lindahl (erik.lindahl@gmail.com)
Change-Id: gromacs~release-2018~Ic1db912c966448e68b307cfc1fd492f4677e7ab4
Gerrit URL: https://gerrit.gromacs.org/7422
#4 Updated by Erik Lindahl over 2 years ago
- Status changed from New to Fix uploaded
#5 Updated by Erik Lindahl over 2 years ago
- Status changed from Fix uploaded to Resolved
Applied in changeset d27e905528c781d5fb08528d34a748840d055cd8.
#6 Updated by Erik Lindahl over 2 years ago
- Status changed from Resolved to Closed
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