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Quick fix for updating RCA4 and TORC after reorder #44

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arosale4
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@arosale4 arosale4 commented Jun 7, 2017

After any renumbering of any of the atoms, the RCA4 and TORC values need to be corrected to the new atom index value. These are a quick fix, that just gets the job done. This problem goes back to using numbers instead of atom objects for these bond properties, which is found in issue #42.

After any renumbering of any of the atoms, the RCA4 and TORC values need to be corrected to the new atom index value. These are a quick fix, that just gets the job done. This problem goes back to using numbers instead of atom objects for these bond properties, which is found in issue 42.
@ericchansen
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This has a lot of bugs that need to be worked out before I can run tests.

  • 609 - PEP8 comment syntax (space between # and comment)
  • 615 - for i,atom_index == atom_index maybe should be for i, atom_index in enumerate(atom_index)? Also, you shouldn't name the iterator variable the same as the variable you're looping over.
  • 626 - PEP8
  • 627 - Variable typo
  • 628 - PEP8 for arithmatic
  • 629 - Variable typo?
  • 631 - Not sure what's up with this. Should it be a loop or a relationship? Also spacing of variables doesn't follow PEP8.
  • 635 - elif without an if

That's all I noticed.

@arosale4 arosale4 closed this Jan 9, 2018
@arosale4 arosale4 deleted the patch-4 branch January 29, 2018 17:07
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