[Bug]: IndexError in script extract_renewal_events.py

[andthum]

MDTools version

0.0.7.0

Python version

3.8.6

Operating system

CentOS Linux 7 (Core)

Expected behavior

The script should run without raising an IndexError.

Actual behavior

Sometimes, the script raises an IndexError:

Traceback (most recent call last):
  File "mdtools/scripts/dynamics/extract_renewal_events.py", line 902, in <module>
    data = extract_renewal_events(
  File "mdtools/scripts/dynamics/extract_renewal_events.py", line 423, in extract_renewal_events
    selix_t0[rix_t0] = selix_t0[rix_t0][0]
IndexError: index 0 is out of bounds for axis 0 with size 0

Steps to reproduce

Difficult, sometimes the IndexError is raised, sometimes not.

I suppose that the error happens if in any trajectory frame none of the reference compounds is attached to a selection compound.

Supposed bug location

The IndexError is raised in line 423:

mdtools/scripts/dynamics/extract_renewal_events.py

Line 423 in 9afb244

selix_t0[rix_t0] = selix_t0[rix_t0][0]

It indicates that there are not any reference compounds that are attached to a selection compound. However, in this case the if clause in line 405 should not have been entered. So, till now I do not really understand why this IndexError happens.

Possible solution

No response

Additional context

No response