Daniel R. Roe

Even with your peaks file, I can't reproduce the segfault. I checked with valgrind and there are no memory shenanigans going on. Can you post the output of `cpptraj --internal-version`?...

No worries - code should never segfault so I'd like to get to the bottom of it. If you can still reproduce the segfault I may have you run valgrind...

Without seeing the files it's hard to tell. It could be that the coordinates you used when you calculated your peaks (i.e. any centering/rotating/etc that you did) isn't corresponding to...

After many tries I was finally able to reproduce the segfault. I'll look into it and get back to you ASAP.

So the issue is that you have more peaks than residues, and the code wasn't written to handle that case when reordering molecules. I'll have to look at the code...

@swails it seems to me that `reorder` should probably be disabled if you have more peaks than solvent residues. There's just no way to guarantee that the same peaks will...

> Even without the reorder cpptraj gets angry and spits out segfault! I am perplexed why is it giving seg faults when I try to use SPAM analysis! @DDGmichigan OK,...

> What's the reason of Error: Could not initialize action [radgyr]. Is that because of Warning: DataSet 'myrms' already present. Yes, you can't give 2 data sets the same name....

> is index 0-based or 1-based? 1-based. > what does the extra '+' in 12+ mean? Nothing special - every residue number has a `+` after it.

> An option to only report heavy atoms in the output (e.g. instead of detailing hbonds to Lys HZ1, HZ2, and HZ3, just report to NZ). You mean in the...