schrodinger.application.desmond.replica_exchange_review module¶
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schrodinger.application.desmond.replica_exchange_review.
line_match_final_log
(line)¶
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schrodinger.application.desmond.replica_exchange_review.
accept_reject_parse
(file_input, n_replicas)¶ Parse log file for REMDrelated lines :param file_input: Iterator of replica exchange log lines :type n_replicas:
int
:param n_replicas: number of replicas :returns: (acc_count, rej_count, reject_dict, total_dict, replica_states)- acc_count - Number of accepted exchanges
- rej_count - Number of rejected exchanges
- rej_dict - Number of rejected exchanges per replica pair
- total_dict - Number of exchange attempts per replica pair
- replica_states - List of (time, replica_indices) for each time where replicas differ from previous time
Return type: tuple(int, int, dict, dict, list)
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schrodinger.application.desmond.replica_exchange_review.
read_data_from_log_file
(logfile, cfg_map)¶