pylift.writer
=============

.. py:module:: pylift.writer

.. autoapi-nested-parse::

   pylift.writer

   License: The MIT License (MIT)

   Copyright 2025 Brandon C. Tapia



Functions
---------

.. autoapisummary::

   pylift.writer.write_mol2
   pylift.writer.write_lammps


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

.. py:function:: write_mol2(mol2_dict: dict, mol2_out: dict) -> None

   pylift.writer.write_mol2

   Writes out a MOL2 file from PyLIFT-readable dictionaries

   :param mol2_dict: MOL2 information stored from pylift.reader.read_mol2()
   :type mol2_dict: dict
   :param mol2_out: name of output mol2 file
   :type mol2_out: str

   :returns: None


.. py:function:: write_lammps(lammps_dict, lammps_out, comment_style=None)

   pylift.writer.write_lammps

   Writes out a LAMMPS file from PyLIFT-readable dictionaries

   :param lammps_dict: LAMMPS information stored from pylift.reader.read_lammps()
   :type lammps_dict: dict
   :param lammps_out: name of output LAMMPS file
   :type lammps_out: str
   :param comment_style: if/how parameter types are appended as comments after parameters
                         (e.g., comment_style = ',' may append # c3,c3 to a c3-c3 bonding parameter)
                         comment_style = ',' is especially useful if using pysimm
   :type comment_style: str

   :returns: None