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Bug #2937

tng_num_frames_get reports incorrect num frames

Added by Richard Gowers 4 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Target version:
-
Affected version - extra info:
Affected version:
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Description

I've converted a TRR & TPR to TNG (all attached) using trjconv. There should be 3 frames - tng_num_frames_get says there's 50,001.

I've started digging a little..

https://github.com/gromacs/tng/blob/master/src/lib/tng_io.c#L10295

n_frames here is 50,000, which is the MD step number of the final frame.

I'm not sure if this is a bug with creating the TNG file (ie it's written wrong by trjconv), or if it's being read incorrectly.

cobro.tng (521 KB) cobro.tng Richard Gowers, 04/29/2019 11:21 AM
cobrotoxin.tpr (683 KB) cobrotoxin.tpr Richard Gowers, 04/29/2019 11:21 AM
cobrotoxin.trr (2 MB) cobrotoxin.trr Richard Gowers, 04/29/2019 11:21 AM

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