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Additional Site Variants #495

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umesh-timalsina opened this issue Jan 19, 2021 · 0 comments
Open

Additional Site Variants #495

umesh-timalsina opened this issue Jan 19, 2021 · 0 comments
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@CalCraven
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enhancement New feature or request

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umesh-timalsina commented Jan 19, 2021 •
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At this point, we have a decent implementation of the base data structures needed to implement additional site variants. This raises couple of issues:

  1. Currently, the bookkeeping of Atoms in a Topology happens using an IndexedSet called _sites. This should probably changed to _atoms and additional site variants can be incorporated accordingly.
  2. Some of the other Site Variants were discussed here . It might be worth revisiting them and adding these core classes now.

Probably this needs some additional discussion, so I am opening this issue to help facilitate that.
@umesh-timalsina umesh-timalsina added the enhancement New feature or request label Jan 19, 2021
@CalCraven CalCraven self-assigned this Feb 4, 2021
@CalCraven CalCraven mentioned this issue Mar 11, 2021
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