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refactor: Rework Function1D, add derivatives #1876

Merged
merged 21 commits into from
May 14, 2024
Merged

refactor: Rework Function1D, add derivatives #1876

merged 21 commits into from
May 14, 2024

Commits on May 9, 2024

  1. Use Flags.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  2. No more enum class.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  3. Remove Functions namespace and begin refactor into suitable classes.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  4. Don't need an enumeration for None when using Flags.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  5. Rename function and add others to Functions1D to conform to Interacti… 

    …onPotential<> requirements.
    @trisyoungs
    trisyoungs committed May 9, 2024
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  6. Functions1D::None now returns zero, not one (which makes sense).

    @trisyoungs
    trisyoungs committed May 9, 2024
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  7. Add LJ126 to Functions1D.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  8. Zero for all returns, and make sineFT() aware of None function.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  9. Start moving PairPotential to use Functions1D.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  10. PairPotential now stores a Function1DWrapper for the energy function.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  11. Fix formatting of function description for LJ12-6 energy.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  12. Add FirstDerivative property, implement force for LJ126 function, fix… 

    … force calculation in PairPotentials.
    @trisyoungs
    trisyoungs committed May 9, 2024
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  13. Propagate changes through whole codebase.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  14. Fix comments.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  15. Return a proper function for None.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  16. Don't forget number of arguments to functions.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  17. Fix form names in unit test.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  18. Set up potential function wrapper on construction.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  19. Tidy up function.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  20. Use override in pairpotenital cells test.

    @trisyoungs
    trisyoungs committed May 9, 2024
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  21. Fix test input file.

    @trisyoungs
    trisyoungs committed May 9, 2024
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