Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
Other
198 stars 37 forks source link

Fix bug in XTC read frames #123

Closed RaulPPelaez closed 1 year ago

RaulPPelaez commented 1 year ago

When no index files are present, xtc_read_frame tries to read the whole file and then return the selected frame.

The garbage_natoms variable is passed as a null pointer to xtc_read, which then tries to set its value to 0 producing a segfault.

This PR fixes this behavior.