Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Ability to define custom grid in ABF biases #710

Closed
wants to merge 11 commits into from
Closed

Ability to define custom grid in ABF biases #710

wants to merge 11 commits into from

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
    Configuration menu
    Copy the full SHA
    db9f6ae View commit details
    Browse the repository at this point in the history

  2. Change histogramGrid to gridParameters 

    For consistency. Update doc and tests.
histogramGrid is deprecated but still works.
    @jhenin
    jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    fc3315f View commit details
    Browse the repository at this point in the history

  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
    Configuration menu
    Copy the full SHA
    cf0b87e View commit details
    Browse the repository at this point in the history

  4. Add test for ABF with custom grid

    @jhenin
    jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    8c052fc View commit details
    Browse the repository at this point in the history

  5. Update doc for custom grids

    @jhenin
    jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    5a87ae8 View commit details
    Browse the repository at this point in the history

  6. Make grid keywords singular

    @jhenin
    jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    f2f6858 View commit details
    Browse the repository at this point in the history

  7. Support keyword used in state file for grids

    @jhenin
    jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    f15c0fe View commit details
    Browse the repository at this point in the history

  8. Fix typo

    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    8ec4039 View commit details
    Browse the repository at this point in the history

  9. Expand doc section of grid {} block, reuse example from histogram

    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    79a8847 View commit details
    Browse the repository at this point in the history

  10. Fix library functional tests

    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    6b29c35 View commit details
    Browse the repository at this point in the history

  11. Update README to mention library tests vs. engine tests; document lim… 

    …itations!
    @giacomofiorin @jhenin
    giacomofiorin authored and jhenin committed Oct 18, 2024
    Configuration menu
    Copy the full SHA
    31d6256 View commit details
    Browse the repository at this point in the history