pylift.writer

pylift.writer

License: The MIT License (MIT)

Copyright 2025 Brandon C. Tapia

Functions

write_mol2(→ None)

pylift.writer.write_mol2

write_lammps(lammps_dict, lammps_out[, comment_style])

pylift.writer.write_lammps

Module Contents

pylift.writer.write_mol2(mol2_dict: dict, mol2_out: dict) → None[source]

pylift.writer.write_mol2

Writes out a MOL2 file from PyLIFT-readable dictionaries

Parameters:

  • mol2_dict (dict) – MOL2 information stored from pylift.reader.read_mol2()

  • mol2_out (str) – name of output mol2 file

Returns:

None

pylift.writer.write_lammps(lammps_dict, lammps_out, comment_style=None)[source]

pylift.writer.write_lammps

Writes out a LAMMPS file from PyLIFT-readable dictionaries

Parameters:

  • lammps_dict (dict) – LAMMPS information stored from pylift.reader.read_lammps()

  • lammps_out (str) – name of output LAMMPS file

  • comment_style (str) – 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

Returns:

None