schrodinger.application.desmond.replica_dE module

class schrodinger.application.desmond.replica_dE.replica_container(basename, data0, results0, data1, results1, data2, results2, task_type=None, n_win=12)

Bases: object

export()

export_dE_data(data, bennett_dG, bennett_per_replica)

getOverlap(irepA, irepB)

getReplica(number)

get_nrep()

printInfo()

process_bennett_log(data)

read_dE_Replicas()

set_globalMax()

set_globalMin()

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

Bases: object

getFHistogram(his_min, his_max, nbins)

getFMax()

getFMean()

getFMin()

getNumber()

getRHistogram(his_min, his_max, nbins)

getRMax()

getRMean()

getRMin()

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

Bases: object

export()

get_histogram(data)

get_nrep()