openpathsampling.analysis.tis.FullHistogramMaxLambdas

class openpathsampling.analysis.tis.FullHistogramMaxLambdas(transition, hist_parameters, max_lambda_func=None)[source]

Histogramming the full max-lambda function (one way of getting TCP)

This histograms the maximum value of lambda for each ensemble. One of these objects is made per transition.

Parameters
  • transition (TISTransition) – the transition to be analyzed

  • hist_parameters (dict) – Histogram parameters to use with this collective variable: allowed keys are ‘bin_width’ and ‘bin_range’; value for ‘bin_width’ is a float; for ‘bin_range’ is a tuple with (left_edge, right_edge) (only left edge is used)

  • max_lambda_func (callable) – function to use to map the trajectories to a histogram; default is None, which uses the maximum value of the order parameter associated with the interface set. Overriding this can be used if either (a) the interface set does not have an order parameter associated with it, or (b) you want to calculate the values along some other order parameter

__init__(transition, hist_parameters, max_lambda_func=None)[source]

Methods

__init__(transition, hist_parameters[, ...])

args()

Return a list of args of the __init__ function of a class

base()

Return the most parent class actually derived from StorableObject

calculate(steps[, ensembles])

Perform the analysis, using steps as input.

combine_results(result_1, result_2)

Combine two sets of results from this analysis.

count_weaks()

Return number of objects subclassed from StorableObject still in memory

descendants()

Return a list of all subclassed objects

fix_name()

Set the objects name to be immutable.

from_dict(dct)

Reconstruct an object from a dictionary representaiton

from_weighted_trajectories(input_dict)

Calculate results from a weighted trajectories dictionary.

get_uuid()

idx(store)

Return the index which is used for the object in the given store.

named(name)

Name an unnamed object.

objects()

Returns a dictionary of all storable objects

reverse_uuid()

ruuid(uid)

set_observer(active)

(De-)Activate observing creation of storable objects

to_dict()

Convert object into a dictionary representation

Attributes

ACTIVE_LONG

CREATION_COUNT

INSTANCE_UUID

base_cls

Return the base class

base_cls_name

Return the name of the base class

cls

Return the class name as a string

default_name

Return the default name.

is_named

True if this object has a custom name.

name

Return the current name of the object.

observe_objects

progress