Hey, this approach works really well! I'll include it in my next version of Chemistry::Bond::Find. It scales almost linearly, maybe even better than the recursive partitioning algorithm as I implemented it, and it avoids some of the overhead of the recursive calls and the creation and passing of lots of data structures.

For my test file with 1717 atoms, my recursive algorithm took about 9.7 seconds, while the new method based on your post took 3.2 seconds.

I should remember that you can throw hashes at almost any problem with Perl...

In reply to Re: Re: Processing data with lot of math... by itub
in thread Processing data with lot of math... by qhayaal

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