init
__all__ = ['SubpexConfig', 'WestpaConfig']
module-attribute
¶
SubpexConfig
¶
Bases: BaseSettings, YamlIO
calculated_points: int = Field(default=-1)
class-attribute
instance-attribute
¶
Number of point to calculate per trajectory segment. If -1, it will
calculate all.
clustering: ClusteringConfig = Field(default_factory=ClusteringConfig)
class-attribute
instance-attribute
¶
data: DataConfig = Field(default_factory=DataConfig)
class-attribute
instance-attribute
¶
pocket: PocketConfig = Field(default_factory=PocketConfig)
class-attribute
instance-attribute
¶
restart: bool = Field(default=False)
class-attribute
instance-attribute
¶
Restart a subpex simulation if directly already exists.