calculates distances using MDA.distance_array #31
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Coverage 98.76% 98.77%
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src/taurenmd/cli_distances.py
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| ### Note on Periodic Boxes | ||
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| The distances calculated with this client do not account for artifacts |
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Is the idea here that users would have to create a new trajectory of unwrapped positions before they can proceed?
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That is how I am using it, and my original idea. I have improved the description in the CLI docs (last commit). Having these two steps separate forces the users to have a granular comprehension and understanding of their operations. So I will keep it this way in this PR but I may (almost certainly) return to this in the future. Thanks!
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@joaomcteixeira I've not had time to run this myself, but it looks correct. |
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Thanks @richardjgowers for your comments and help. As said in the comment I have improved the description of the CLI. I will wait sometime before merging this PR in case you want to make any additional comments. Again, thanks for you feedback and help! |
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Travis-CI passes but I don't know why it does not communicate here... |
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Code Climate has analyzed commit c0f51c9 and detected 0 issues on this pull request. View more on Code Climate. |
Addresses #30 using MDA.distance_array
@richardjgowers could you review this change and let me know if the implementation is correct according to MDAnalysis functionalities?
Regarding the
unwrapandcenter_of_massissue, I have addressed this in the documentation. For now, I think this CLI should be agnostic to that because there are other CLIs that provide that functionality. Let me know if you think otherwise.Thank you