reorder atom_orders starting from best match (#312)

shirtsgroup / InterMol

Conversion tool for molecular simulations

MIT License

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Closed maaren closed 7 years ago

maaren commented 7 years ago

With this patch pyrrole works for me

ctk3b commented 7 years ago

This looks good to me for now. Can we precisely emulate the resolution order used in GROMACS? Do you have a link to that source code?

dspoel commented 7 years ago

The corresponding gromacs source code would be gmxpreprocess/toppush.cpp, function natom_match

ctk3b commented 7 years ago

Great thank you. I'll merge for now and then make sure we're precisely replicating the behavior with no edge cases.