schrodinger.application.desmond.replica_exchange_review module

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)

schrodinger.application.desmond.replica_exchange_review.read_data_from_log_file(logfile, cfg_map)