eon.explorer

Module Contents

Classes

Explorer
MinModeExplorer
ClientMinModeExplorer
ServerMinModeExplorer
ProcessSearch

Functions

get_minmodexplorer

Data

logger

API

eon.explorer.logger

‘getLogger(…)’

eon.explorer.get_minmodexplorer()

class eon.explorer.Explorer(superbasin=None)

Initialization

load_wuid()

save_wuid()

class eon.explorer.MinModeExplorer(states, previous_state, state, superbasin=None)

Bases: eon.explorer.Explorer

Initialization

Init MinModeExplorer.

If superbasin is passed, all states in the superbasin will be searched until all of them have the required confidence. It will also lead to a different confidence definition being used, which takes only processes exiting the SB into account.

explore()

generate_displacement()

class eon.explorer.ClientMinModeExplorer(states, previous_state, state, superbasin=None)

Bases: eon.explorer.MinModeExplorer

Initialization

Init MinModeExplorer.

If superbasin is passed, all states in the superbasin will be searched until all of them have the required confidence. It will also lead to a different confidence definition being used, which takes only processes exiting the SB into account.

make_jobs()

register_results()

class eon.explorer.ServerMinModeExplorer(states, previous_state, state, superbasin=None)

Bases: eon.explorer.MinModeExplorer

Initialization

Init MinModeExplorer.

If superbasin is passed, all states in the superbasin will be searched until all of them have the required confidence. It will also lead to a different confidence definition being used, which takes only processes exiting the SB into account.

save()

explore()

register_results()

make_jobs()

class eon.explorer.ProcessSearch(reactant, displacement, mode, disp_type, search_id, state_number)

Initialization

get_job(state_number)

process_result(result)

build_result()

get_saddle()

get_saddle_file()

start_minimization(which_min)

finish_minimization(result)

start_search()

finish_search(result)

save_result(result)

load_result(result_name)