qrunch.chemistry.reaction.reaction_xyz_file_reader

Module containing logic for loading a XYZ file specifically describing a reaction.

Classes

ReactionXYZFileReader

Creates a Reaction object from an .xyz file.
class ReactionXYZFileReader

Bases: object

Creates a Reaction object from an .xyz file.

static read(file_path: Path, units: Unit[Length]) → Reaction

Read an .xyz or .txt file and extracts the relevant information to create a Reaction.

Parameters:

  • file_path (Path) – Path to the .xyz or .txt file.

  • units (Unit[Length]) – The unit of the coordinates in the file.

Raises:

MalformedXyzFileError – If the file is empty or cannot be read.

Return type:

Reaction