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Cleanup: Force field #7406

Merged
merged 21 commits into from
May 10, 2024
Merged

Cleanup: Force field #7406

merged 21 commits into from
May 10, 2024

Commits on Apr 30, 2024

  1. fix unsigned int to int comparison

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  2. revert previous mistake

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  3. declaration & init together, sinthetaSq in [0, 1]

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  4. using std::swap

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  5. use that sinThetaSq in [0,1]

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  6. declare & init at same time

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  7. use knowledge about target range

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  8. use std::clamp

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  9. use std::max

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  10. numerically more stable trigonometrics

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  11. numerically more stable trigonometrics

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  12. numerically more stable trigonometrics

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  13. range based for-loop

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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  14. actually do the assignement

    @AnnaBruenisholz
    AnnaBruenisholz committed Apr 30, 2024
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Commits on May 8, 2024

  1. Update Code/ForceField/MMFF/Params.h 

    Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
    @AnnaBruenisholz @greglandrum
    AnnaBruenisholz and greglandrum committed May 8, 2024
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  2. implemented suggested changes

    @AnnaBruenisholz
    AnnaBruenisholz committed May 8, 2024
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Commits on May 10, 2024

  1. Revert "implemented suggested changes" 

    This reverts commit f56e8f0.
    @AnnaBruenisholz
    AnnaBruenisholz committed May 10, 2024
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  2. auto typing

    @AnnaBruenisholz
    AnnaBruenisholz committed May 10, 2024
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  3. remove old comment

    @AnnaBruenisholz
    AnnaBruenisholz committed May 10, 2024
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  4. revert to numerically more stable expression

    @AnnaBruenisholz
    AnnaBruenisholz committed May 10, 2024
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  5. now correctly formatted

    @AnnaBruenisholz
    AnnaBruenisholz committed May 10, 2024
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