ObservableFrame¶
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class
openff.evaluator.utils.observables.
ObservableFrame
(*args, **kwds)[source]¶ A data object for storing and retrieving frames of the thermodynamic observables enumerated by the
ObservableType
enum.-
__init__
(observables: Dict[Union[str, openff.evaluator.utils.observables.ObservableType], openff.evaluator.utils.observables.ObservableArray] = None)[source]¶ Initialize self. See help(type(self)) for accurate signature.
Methods
__init__
([observables])Initialize self.
clear
()Clears all gradient information for each observable in the frame.
from_openmm
(file_path[, pressure])Creates an observable frame from the CSV output of an OpenMM simulation.
get
(k[,d])items
()join
(*observable_frames)Joins multiple observable frames together in the order that they appear in the args list.
keys
()pop
(k[,d])If key is not found, d is returned if given, otherwise KeyError is raised.
popitem
()as a 2-tuple; but raise KeyError if D is empty.
setdefault
(k[,d])subset
(indices)Extracts the subset of the the array which is located at the specified indices.
update
([E, ]**F)If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v
values
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classmethod
from_openmm
(file_path: str, pressure: pint.quantity.build_quantity_class.<locals>.Quantity = None) → openff.evaluator.utils.observables.ObservableFrame[source]¶ Creates an observable frame from the CSV output of an OpenMM simulation.
- Parameters
file_path – The file path to the CSV file.
pressure – The pressure at which the observables in the csv file were collected.
- Returns
- Return type
The imported observables.
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subset
(indices: Iterable[int]) → openff.evaluator.utils.observables.ObservableFrame[source]¶ Extracts the subset of the the array which is located at the specified indices.
- Parameters
indices – The indices of the entries to extract.
- Returns
- Return type
The subset of data.
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classmethod
join
(*observable_frames: openff.evaluator.utils.observables.ObservableFrame) → openff.evaluator.utils.observables.ObservableFrame[source]¶ Joins multiple observable frames together in the order that they appear in the args list.
- Parameters
observable_frames – The observable frames to join.
- Returns
- Return type
The joined observable frame.
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clear
() → None. Remove all items from D.¶
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get
(k[, d]) → D[k] if k in D, else d. d defaults to None.¶
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items
() → a set-like object providing a view on D’s items¶
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keys
() → a set-like object providing a view on D’s keys¶
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pop
(k[, d]) → v, remove specified key and return the corresponding value.¶ If key is not found, d is returned if given, otherwise KeyError is raised.
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popitem
() → (k, v), remove and return some (key, value) pair¶ as a 2-tuple; but raise KeyError if D is empty.
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setdefault
(k[, d]) → D.get(k,d), also set D[k]=d if k not in D¶
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update
([E, ]**F) → None. Update D from mapping/iterable E and F.¶ If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v
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values
() → an object providing a view on D’s values¶
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