Periodic Angle Padding #242
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cadeduckworth
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## develop #242 +/- ##
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Coverage 79.96% 79.96%
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Hits 1477 1477
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We were getting the same results with the older method, so I do not think any tests or testing values need to be changed. |
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Below is the gist/notebook showing the implementation of the https://gist.github.com/cadeduckworth/58e687f93a3612cf680c660f3181f13e EDIT: @orbeckst |
| df1 = df[df.dihedral > 180 - padding].copy(deep=True) | ||
| df1.dihedral -= 360 | ||
| df2 = df[df.dihedral < -180 + padding] | ||
| df2 = df[df.dihedral < -180 + padding].copy(deep=True) |
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I think it would be ok to leave out deep=True and rely on the default. I understand that you're trying to be extra cautious. Your choice.
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I would like to leave it to be cautious and explicit, but also so that someone working on this module in the future is aware that this specification could be necessary in the event that pandas makes any changes.
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@orbeckst |
close #241
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