schrodinger.application.desmond.bennett

Module bennett

Classes

[hide private]

CalcBAR
Attributes for parsing the observables and setting up BAR calculations.

Functions

[hide private]

logistic(v, x)

logistic_function(v1, v2, x)

logistic_full(v, x)

logistic_function_full(v1, v2, x)

min_func(x, v1, v2)

bootstrap(nresamples, size, nblocks=False, bootstrap_flavor='stationary block', blocksize=False)
Create index sets representing bootstrap resamples of original data

main()

Variables

[hide private]

has_molfile = False
hash(x)

BOLTZMANN = 0.0019872041

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

bootstrap(nresamples, size, nblocks=False, bootstrap_flavor=`'stationary block'`, blocksize=False)

Create index sets representing bootstrap resamples of original data

Written mostly dan.sindhikara@schrodinger.com

Parameters:

nresamples (int) - number of resamplings to return
size (int) - size of the data
nblocks (int) - (optional) number of subblocks per resample
bootstrap_flavor (str) - type of bootstrapping
blocksize (int) - (optional) size of blocks comprising each resample

Module bennett

bootstrap(nresamples, size, nblocks=False, bootstrap_flavor='stationary block', blocksize=False)

bootstrap(nresamples, size, nblocks=False, bootstrap_flavor=`'stationary block'`, blocksize=False)