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Allow qFit to run with multiple backbone inputs #382

Merged
merged 14 commits into from
Jan 29, 2024
Merged

Allow qFit to run with multiple backbone inputs #382

merged 14 commits into from
Jan 29, 2024

Commits on Dec 11, 2023

  1. adding backbone dictionary 

    storing backbone coordinates in dictionary for sampling
    Stephanie (Mullane) Wankowicz committed Dec 11, 2023
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  2. add in backbone sampling from each starting coordiante

    Stephanie (Mullane) Wankowicz committed Dec 11, 2023
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Commits on Dec 12, 2023

  1. recreating dictionary

    Stephanie (Mullane) Wankowicz committed Dec 12, 2023
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  2. update iterating through backbone conformations

    Stephanie (Mullane) Wankowicz committed Dec 12, 2023
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Commits on Dec 20, 2023

  1. revert angle

    Stephanie (Mullane) Wankowicz committed Dec 20, 2023
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  2. update indent

    Stephanie (Mullane) Wankowicz committed Dec 20, 2023
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Commits on Dec 24, 2023

  1. move creating dictionary for all residues

    Stephanie (Mullane) Wankowicz committed Dec 24, 2023
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Commits on Dec 31, 2023

  1. implementing backbone dictionary 

    this always includes u_matrix which needs to be amended
    Stephanie (Mullane) Wankowicz committed Dec 31, 2023
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  2. implement backbone sampling to work with each set of input coordinates 

    needs to be updated for isotropic
    Stephanie (Mullane) Wankowicz committed Dec 31, 2023
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  3. move around try/except

    Stephanie (Mullane) Wankowicz committed Dec 31, 2023
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  4. accounting for no anisotropic adps

    Stephanie (Mullane) Wankowicz committed Dec 31, 2023
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  5. update dictionary to work for entire protein

    Stephanie (Mullane) Wankowicz committed Dec 31, 2023
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  6. rearrange for dictionary changes

    Stephanie (Mullane) Wankowicz committed Dec 31, 2023
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Commits on Jan 2, 2024

  1. remove debugging lines

    Stephanie (Mullane) Wankowicz committed Jan 2, 2024
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