eon.state

The state module.

Module Contents

Classes

State

The state super class.

Data

logger

API

eon.state.logger

‘getLogger(…)’

class eon.state.State(statepath, statenumber, statelist, previous_state_num=-1, reactant_path=None, config: eon.config.ConfigClass = EON_CONFIG)

The state super class.

Initialization

Creates a new state, with lazily loaded data.

add_process(result)

get_energy()

set_energy(e)

get_reactant()

Loads the reactant.con into a point and returns it.

get_process_reactant(id)

get_process_product(id)

proc_reactant_path(id)

proc_product_path(id)

proc_results_path(id)

proc_stdout_path(id)

tar_procdata()

get_process(id)

get_process_ids()

Returns the list of ids in the rate table.

get_previous_state()

get_num_procs()

Loads the process table if it is not already loaded and returns the length of it

get_process_table()

get_displacement_atom_list(config: eon.config.ConfigClass) → str

Gets the list of atoms for displacement.

If the list has already been generated and stored in this state’s info file, it is read from there. Otherwise, the displacement script is run, and the result is saved to the info file for future use.

Returns: A string of atom indices for displacement.