Compute

cli_get_data()

run_compute_data(topo_path, traj_path, ref_path, fop_ref, subpex_config, selection_align_suffix=' and backbone', write=True, write_dir=None)

Computes auxillary data during the course of a a simulation.

PARAMETER	DESCRIPTION
topo_path	Topology path for the trajectory. TYPE: str
traj_path	Path to MDAnalysis-supported trajectory to compute progress coordinates. TYPE: str
ref_path	Path to reference structure. This will preferably be a PDB file. TYPE: str
fop_ref	Reference field of points. TYPE: Sequence[Sequence[float]]
subpex_config	Context manager for computing progress coordinates. TYPE: SubpexConfig
selection_align_suffix	Suffix to append to pocket selection for alignment purposes. TYPE: str DEFAULT: ' and backbone'
write	Write output files. TYPE: bool DEFAULT: True
write_dir	Directory to write any output files to. Will default to current working directory if None. TYPE: str | None DEFAULT: None