prolint.plotting.structure
==========================

.. py:module:: prolint.plotting.structure

.. autoapi-nested-parse::

   Structure export module.

   This module provides functions for exporting contact metrics
   to PDB files for visualization in molecular viewers.



Functions
---------

.. autoapisummary::

   prolint.plotting.structure.write_pdb


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

.. py:function:: write_pdb(contacts, metric: Literal['mean', 'max', 'sum', 'occupancy'] = 'occupancy', target_resname: Optional[str] = None, filename: Optional[str] = None, frame: int = 0) -> str

   Write contact metrics to a PDB file for visualization.

   Exports query atoms to a PDB file with metric values stored in the
   B-factor column for coloring in molecular viewers.

   :param contacts: Computed contact data.
   :type contacts: ComputedContacts
   :param metric: Metric to write to B-factor column.
   :type metric: {"mean", "max", "sum", "occupancy"}, default="occupancy"
   :param target_resname: Filter by database residue name (e.g., "CHOL").
   :type target_resname: str, optional
   :param filename: Output filename. If None, creates a temporary file.
   :type filename: str, optional
   :param frame: Trajectory frame to use for coordinates.
   :type frame: int, default=0

   :returns: Path to the written PDB file.
   :rtype: str

   .. rubric:: Examples

   >>> from prolint.plotting import write_pdb
   >>> pdb_path = write_pdb(contacts, metric="occupancy")
   >>> # Open in PyMOL/VMD and color by B-factor