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Convert to df.loc or df.iloc Pandas method for copying and augmenting dihedral angles data in results DataFrame #241

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cadeduckworth opened this issue Feb 13, 2023 · 0 comments · Fixed by #242
Closed

Convert to df.loc or df.iloc Pandas method for copying and augmenting dihedral angles data in results DataFrame #241

cadeduckworth opened this issue Feb 13, 2023 · 0 comments · Fixed by #242

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@cadeduckworth
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MDPOW/mdpow/workflows/dihedrals.py

Line 421 in 3faba4f

df1 = df[df.dihedral > 180 - padding]

@cadeduckworth cadeduckworth linked a pull request Feb 21, 2023 that will close this issue
Periodic Angle Padding #242
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@cadeduckworth cadeduckworth mentioned this issue Feb 21, 2023
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orbeckst pushed a commit that referenced this issue Mar 27, 2023
@cadeduckworth
Periodic Angle Padding (#242)
b7d0b06 
* fix #241 
* add .copy(deep=True) method for dataframe augmentation to avoid pandas potentially loosing changes
  to a df due to working on a copy after indexing
* update CHANGES
* note: Tests pass as before so no functional code changes but more robust code
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Periodic Angle Padding Becksteinlab/MDPOW
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