Saving Arkane output

This module contains helper functionality for writing Arkane output files.

class arkane.output.PrettifyVisitor(level=0, indent=4)

A class for traversing an abstract syntax tree to assemble a prettier version of the code used to create the tree. Used by the prettify() function.

generic_visit(node)

Called if no explicit visitor function exists for a node.

visit(node)

Visit a node.

visit_Call(node)

Return a pretty representation of the class or function call represented by node.

visit_Dict(node)

Return a pretty representation of the dict represented by node.

visit_List(node)

Return a pretty representation of the list represented by node.

visit_Num(node)

Return a pretty representation of the number represented by node.

visit_Str(node)

Return a pretty representation of the string represented by node.

visit_Tuple(node)

Return a pretty representation of the tuple represented by node.

visit_UnaryOp(node)

Return a pretty representation of the number represented by node.

arkane.output.get_str_xyz(spc)

Get a string representation of the 3D coordinates from the conformer.

Parameters:

spc (Species) – A Species instance.

Returns:

A string representation of the coordinates

Return type:

str

arkane.output.prettify(string, indent=4)

Return a “pretty” version of the given string, representing a snippet of Python code such as a representation of an object or function. This involves splitting of tuples, lists, and dicts (including parameter lists) onto multiple lines, indenting as appropriate for readability.

arkane.output.save_kinetics_lib(rxn_list, path, name, lib_long_desc)

Save an RMG kinetics library.

Parameters:

  • rxn_list (list) – Entries are Reaction object instances for which kinetics will be saved.

  • path (str) – The base folder in which the kinetic library will be saved.

  • name (str) – The library name.

  • lib_long_desc (str) – A multiline string with relevant description.

arkane.output.save_thermo_lib(species_list, path, name, lib_long_desc)

Save an RMG thermo library.

Parameters:

  • species_list (list) – Entries are Species object instances for which thermo will be saved.

  • path (str) – The base folder in which the thermo library will be saved.

  • name (str) – The library name.

  • lib_long_desc (str) – A multiline string with relevant description.