openpathsampling.collectivevariable.FunctionCV

class openpathsampling.collectivevariable.FunctionCV(name, f, cv_time_reversible=False, cv_requires_lists=False, cv_wrap_numpy_array=False, cv_scalarize_numpy_singletons=False, **kwargs)

Turn any function into a CollectiveVariable.

cv_callable

__init__(name, f, cv_time_reversible=False, cv_requires_lists=False, cv_wrap_numpy_array=False, cv_scalarize_numpy_singletons=False, **kwargs)

Parameters

• name (str) –

• f ((callable) function) – The function to be used

• cv_time_reversible –

• cv_requires_lists –

• cv_wrap_numpy_array –

• cv_scalarize_numpy_singletons –

• **kwargs – a dictionary of named arguments which should be given to cv_callable (for example, the atoms which define a specific distance/angle). Finally cv_callable(snapshots, **kwargs) is called

See also

openpathsampling.collectivevariable.CallableCV

Methods

__init__(name, f[, cv_time_reversible, …])	param name
args()	Return a list of args of the __init__ function of a class
base()	Return the most parent class actually derived from StorableObject
cache_all()	Sync this CV with attached storages
count_weaks()	Return number of objects subclassed from StorableObject still in memory
descendants()	Return a list of all subclassed objects
disable_diskcache()
enable_diskcache()
fix_name()	Set the objects name to be immutable.
from_dict(dct)	Reconstruct an object from a dictionary representaiton
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_cache_store(value_store)	Attach store variables to the collective variables.
set_observer(active)	(De-)Activate observing creation of storable objects
str_chain()	Return a string representation of the chain of dicts called.
sync()	Sync this CV with the attached storages
to_dict()	Convert object into a dictionary representation
with_diskcache([template, chunksize, …])

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.
f
is_named	True if this object has a custom name.
name	Return the current name of the object.
observe_objects
passing_chain	Return a list of chaindicts in order they will be tried.