iphasimulator.trajectory_frame_extraction
=========================================

.. py:module:: iphasimulator.trajectory_frame_extraction

.. autoapi-nested-parse::

   Representative frame extraction helpers for preprocessed trajectories.



Functions
---------

.. autoapisummary::

   iphasimulator.trajectory_frame_extraction.extract_frame
   iphasimulator.trajectory_frame_extraction.extract_first_frame


Module Contents
---------------

.. py:function:: 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.


.. py:function:: extract_first_frame(**kwargs) -> iphasimulator.trajectory_gromacs_trjconv.TrjconvResult

   Extract frame 0 as a lightweight visual sanity check.