dpgen2.exploration.deviation package

Submodules

dpgen2.exploration.deviation.deviation_manager module

class dpgen2.exploration.deviation.deviation_manager.DeviManager

Bases: ABC

A class for model deviation management.

Methods

add(name, deviation)	Add a model deviation into this manager.
clear()	Clear all data in this manager.
get(name)	Gat a model deviation from this manager.

AVG_DEVI_F = 'avg_devi_f'

AVG_DEVI_V = 'avg_devi_v'

MAX_DEVI_F = 'max_devi_f'

MAX_DEVI_V = 'max_devi_v'

MIN_DEVI_F = 'min_devi_f'

MIN_DEVI_V = 'min_devi_v'

add(name: str, deviation: ndarray) → None

Add a model deviation into this manager.

Parameters:

namestr

The name of the deviation. The name is restricted to (DeviManager.MAX_DEVI_V, DeviManager.MIN_DEVI_V, DeviManager.AVG_DEVI_V, DeviManager.MAX_DEVI_F, DeviManager.MIN_DEVI_F, DeviManager.AVG_DEVI_F)

deviationnp.ndarray

The model deviation is a one-dimensional array extracted from a trajectory file.

abstract clear() → None

Clear all data in this manager.

get(name: str) → List[ndarray | None]

Gat a model deviation from this manager.

Parameters:

namestr

The name of the deviation. The name is restricted to (DeviManager.MAX_DEVI_V, DeviManager.MIN_DEVI_V,

DeviManager.AVG_DEVI_V, DeviManager.MAX_DEVI_F, DeviManager.MIN_DEVI_F, DeviManager.AVG_DEVI_F)

dpgen2.exploration.deviation.deviation_std module

class dpgen2.exploration.deviation.deviation_std.DeviManagerStd

Bases: DeviManager

The class which is responsible for model deviation management.

This is the standard implementation of DeviManager. Each deviation (e.g. max_devi_f, max_devi_v in file model_devi.out) is stored as a List[Optional[np.ndarray]], where np.array is a one-dimensional array. A List[np.ndarray][ii][jj] is the force model deviation of the jj-th frame of the ii-th trajectory. The model deviation can be List[None], where len(List[None]) is the number of trajectory files.

Methods

add(name, deviation)	Add a model deviation into this manager.
clear()	Clear all data in this manager.
get(name)	Gat a model deviation from this manager.

clear() → None

Clear all data in this manager.