openpathsampling.analysis.tis.MinusMoveFlux

class openpathsampling.analysis.tis.MinusMoveFlux(scheme, flux_pairs=None)[source]

Calculating the flux from the minus move.

Raises

ValueError – if the number of interface sets per minus move is greater than one. Cannot use Minus Move flux calculation with multiple interface set TIS.

Parameters
  • scheme (MoveScheme) – move scheme that was used (includes information on the minus movers and on the network)

  • flux_pairs (list of 2-tuple of Volume) – pairs of (state, interface) for calculating the flux out of the volume and through the state. Default is None, in which case the state and innermost interface are used.

__init__(scheme, flux_pairs=None)[source]

Methods

__init__(scheme[, flux_pairs])

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)

Perform the analysis, using steps as input.

calculate_from_intermediates(*intermediates)

Perform the analysis, using intermediates 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_trajectory_transition_flux_dict(flux_dicts)

Load from existing TrajectoryTransitionAnalysis calculations.

from_weighted_trajectories(input_dict)

Not implemented for flux calculation.

get_uuid()

idx(store)

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

intermediates(steps)

Calculate intermediates, using steps as input.

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

trajectory_transition_flux_dict(minus_steps)

Main minus move-based flux analysis routine.

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