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

FRQ: h5amep format update for constant data #48

Open
kay-ro opened this issue Jul 11, 2024 · 0 comments
Open

FRQ: h5amep format update for constant data #48

kay-ro opened this issue Jul 11, 2024 · 0 comments
Labels
module: base module: reader module: trajectory new feature New feature release: major Issues that need or may be better addressed in a major release status: to do Issues that someone needs to work on

Comments

@kay-ro
Copy link
Member

kay-ro commented Jul 11, 2024

Proposed new feature or change:

  • Create a new group in h5amep that replaces the particles group and saves constant information about the particles such as mass, radius, charge, ...
  • This data should be accessible via the frame.data(...) method.
  • get_particle_info() and add_particle_info() will be removed.
  • Add possibility to return data for specific molecules/atoms/residues/... similar to gromacs
    image
@kay-ro kay-ro added new feature New feature release: major Issues that need or may be better addressed in a major release status: to do Issues that someone needs to work on module: base module: reader module: trajectory labels Jul 11, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
module: base module: reader module: trajectory new feature New feature release: major Issues that need or may be better addressed in a major release status: to do Issues that someone needs to work on
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@kay-ro