schrodinger.application.desmond.replica_dE module

class schrodinger.application.desmond.replica_dE.replica_energy(rep_number, filename)

Bases: object

__init__(rep_number, filename)

Initialize self. See help(type(self)) for accurate signature.

getNumber()

getRMin()

getRMax()

getFMin()

getFMax()

getRMean()

getFMean()

getRHistogram(his_min, his_max, nbins)

getFHistogram(his_min, his_max, nbins)

class schrodinger.application.desmond.replica_dE.replica_container(basename, energy_output, task_type=None, n_win=12)

Bases: object

__init__(basename, energy_output, task_type=None, n_win=12)

Initialize self. See help(type(self)) for accurate signature.

read_dE_Replicas()

getReplica(number)

get_nrep()

printInfo()

set_globalMin()

set_globalMax()

getOverlap(irepA, irepB)

export()

process_bennett_log(data)

export_dE_data(data, bennett_dG, bennett_per_replica)

class schrodinger.application.desmond.replica_dE.replicas_monitor(basename, cfg, task_type)

Bases: object

__init__(basename, cfg, task_type)

Initialize self. See help(type(self)) for accurate signature.

get_histogram(data)

get_nrep()

export()