dpgen2.exploration.render package
Submodules
dpgen2.exploration.render.traj_render module
- class dpgen2.exploration.render.traj_render.TrajRender[source]
Bases:
ABCMethods
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: Optional[List[str]] = None, conf_filters: Optional[ConfFilters] = None) MultiSystems[source]
Get configurations from trajectory by selection.
- Parameters
- traj: List[Path]
Trajectory files
- id_selected: List[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_map: List[str]
The type map.
- Returns
- ms: dpdata.MultiSystems
The configurations in dpdata.MultiSystems format
- abstract get_model_devi(files: List[Path]) Tuple[List[ndarray], Optional[List[ndarray]]][source]
Get model deviations from recording files.
- Parameters
- files: List[Path]
The paths to the model deviation recording files
- Returns
- model_devis: Tuple[List[np.array], Union[List[np.array],None]]
A tuple. model_devis[0] is the force model deviations, model_devis[1] is the virial model deviations. The model_devis[1] can be None. If not None, model_devis[i] is List[np.array], where np.array is a one-dimensional array. The first dimension of model_devis[i] is the trajectory (same size as len(files)), while the second dimension is the frame.
dpgen2.exploration.render.traj_render_lammps module
- class dpgen2.exploration.render.traj_render_lammps.TrajRenderLammps(nopbc: bool = False)[source]
Bases:
TrajRenderMethods
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: Optional[List[str]] = None, conf_filters: Optional[ConfFilters] = None) MultiSystems[source]
Get configurations from trajectory by selection.
- Parameters
- traj: List[Path]
Trajectory files
- id_selected: List[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_map: List[str]
The type map.
- Returns
- ms: dpdata.MultiSystems
The configurations in dpdata.MultiSystems format
- get_model_devi(files: List[Path]) Tuple[List[ndarray], Optional[List[ndarray]]][source]
Get model deviations from recording files.
- Parameters
- files: List[Path]
The paths to the model deviation recording files
- Returns
- model_devis: Tuple[List[np.array], Union[List[np.array],None]]
A tuple. model_devis[0] is the force model deviations, model_devis[1] is the virial model deviations. The model_devis[1] can be None. If not None, model_devis[i] is List[np.array], where np.array is a one-dimensional array. The first dimension of model_devis[i] is the trajectory (same size as len(files)), while the second dimension is the frame.