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Ability to define custom grid in ABF biases #710

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Ability to define custom grid in ABF biases #710

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Commits on Oct 18, 2024

  1. Add gridParameters to abf bias 

    Implement in colvargid::init_from_colvars
Clean up unused grid constructors
    @jhenin
    jhenin committed Oct 18, 2024
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  2. Change histogramGrid to gridParameters 

    For consistency. Update doc and tests.
histogramGrid is deprecated but still works.
    @jhenin
    jhenin committed Oct 18, 2024
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  3. Move grid params to base class colvar_grid_params 

    this allows for transparent initialization of a grid from another contining a different data type.
    @jhenin
    jhenin committed Oct 18, 2024
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  4. Add test for ABF with custom grid

    @jhenin
    jhenin committed Oct 18, 2024
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  5. Update doc for custom grids

    @jhenin
    jhenin committed Oct 18, 2024
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  6. Make grid keywords singular

    @jhenin
    jhenin committed Oct 18, 2024
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  7. Support keyword used in state file for grids

    @jhenin
    jhenin committed Oct 18, 2024
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  8. Fix typo

    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
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  9. Expand doc section of grid {} block, reuse example from histogram

    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
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  10. Fix library functional tests

    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
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  11. Update README to mention library tests vs. engine tests; document lim… 

    …itations!
    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
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