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jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
257 stars 99 forks source link

Here it is #70

Closed hothello closed 2 years ago

hothello commented 2 years ago

Bugfix in SplitQuotedString. No idea if this is going to break other parts of the code!

jewettaij commented 2 years ago

Hi Otello. Oh dear. It looks like we were working on the same bug simultaneously. I just posted my bug fix 5 minutes ago. You are right that the source of the bug was changes in the "SplitQuotedString()" function in the "ttree_lex.py" file. I don't know if the changes you made in this pull request fix the problem with your molc example. But the changes I made in my last two commits modify the code in a different file "postprocess_coeffs.py", and these changes also fix the problem.

Please try downloading the latest version of moltemplate, try it on different examples, and let me know if I fixed the problem. If so, I'll probably close this pull request without merging. I hope that's okay. (Even if your solution also works, I can understand my own code changes more easily than trying to understand code changes made by other people.)

Thanks for your hard work reporting (and fixing) bugs in moltemplate! -Andrew

hothello commented 2 years ago

Thanks, this solves the problem. Please close this pull request, as my changes may have unintended consequences in other parts of the code.

hothello commented 2 years ago

I mean, I have tested the latest version with more convoluted examples and it works as intended. Cheers!

jewettaij commented 2 years ago

That's great. And feel free to send more examples my way. (They make good test cases.)