Reading a Gromacs topology fails with insertion code or negative number#1222
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swails
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Feb 15, 2022
| type=words[1], charge=charge, mass=mass) | ||
| # check for insertion code | ||
| if words[2].isnumeric(): | ||
| try: |
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It looks like the problem is that a leading - leads to isnumeric() returning False. What about we change line 494 to this instead:
if words[2].isnumeric() or (words[2].startswith('-') and words[2][1:].isnumeric()):
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|
Thanks! |
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Hi Jason. I found a bug in my previous PR. Although rare, negative residues numbers fail with this setup. So I replaced the conditional with a
try-exceptclause. According to the tests I did, it should work correctly in all cases.