dpgen2.exploration.render package

Submodules

dpgen2.exploration.render.traj_render module

class dpgen2.exploration.render.traj_render.TrajRender

Bases: ABC

Methods

get_confs(traj, id_selected[, type_map, ...])	Get configurations from trajectory by selection.
get_model_devi(files)	Get model deviations from recording files.

abstract get_confs(traj: List[Path], id_selected: List[List[int]], type_map: List[str] | None = None, conf_filters: ConfFilters | None = None) → MultiSystems

Get configurations from trajectory by selection.

Parameters:

trajList[Path]

Trajectory files

id_selectedList[List[int]]

The selected frames. id_selected[ii][jj] is the jj-th selected frame from the ii-th trajectory. id_selected[ii] may be an empty list.

type_mapList[str]

The type map.

Returns:

ms: dpdata.MultiSystems

The configurations in dpdata.MultiSystems format

abstract get_model_devi(files: List[Path]) → DeviManager

Get model deviations from recording files.

Parameters:

filesList[Path]

The paths to the model deviation recording files

Returns:

DeviManager: The class which is responsible for model deviation management.

dpgen2.exploration.render.traj_render_lammps module

class dpgen2.exploration.render.traj_render_lammps.TrajRenderLammps(nopbc: bool = False)

Bases: TrajRender

Methods

get_confs(trajs, id_selected[, type_map, ...])	Get configurations from trajectory by selection.
get_model_devi(files)	Get model deviations from recording files.

get_confs(trajs: List[Path], id_selected: List[List[int]], type_map: List[str] | None = None, conf_filters: ConfFilters | None = None) → MultiSystems

Get configurations from trajectory by selection.

Parameters:

trajList[Path]

Trajectory files

id_selectedList[List[int]]

The selected frames. id_selected[ii][jj] is the jj-th selected frame from the ii-th trajectory. id_selected[ii] may be an empty list.

type_mapList[str]

The type map.

Returns:

ms: dpdata.MultiSystems

The configurations in dpdata.MultiSystems format

get_model_devi(files: List[Path]) → DeviManager

Get model deviations from recording files.

Parameters:

filesList[Path]

The paths to the model deviation recording files

Returns:

DeviManager: The class which is responsible for model deviation management.