iphasimulator.trajectory_frame_extraction

Representative frame extraction helpers for preprocessed trajectories.

Functions

extract_frame(...)	Extract a single representative frame using gmx trjconv.
extract_first_frame(...)	Extract frame 0 as a lightweight visual sanity check.

Module Contents

iphasimulator.trajectory_frame_extraction.extract_frame(*, trajectory: str | pathlib.Path, structure: str | pathlib.Path, output: str | pathlib.Path, index: str | pathlib.Path | None = None, time_ps: float | int | None = None, output_group: str = 'System', gmx_command: str = 'gmx', cwd: str | pathlib.Path | None = None, runner: iphasimulator.trajectory_gromacs_trjconv.Runner = subprocess.run) → iphasimulator.trajectory_gromacs_trjconv.TrjconvResult

Extract a single representative frame using gmx trjconv.

Pass time_ps to select the frame nearest that simulation time.

iphasimulator.trajectory_frame_extraction.extract_first_frame(**kwargs) → iphasimulator.trajectory_gromacs_trjconv.TrjconvResult

Extract frame 0 as a lightweight visual sanity check.