haddock.modules.analysis.rmsdmatrix.rmsd module

RMSD calculations.

class haddock.modules.analysis.rmsdmatrix.rmsd.RMSDJob(input_: Path, output: Path, executable: Path, *args: Any)[source]

Bases: BaseJob

Instantiate a subprocess job with inverted args and input.

Runs with the following scheme, INPUT comes first:

$ cmd INPUT ARGS

make_cmd() → None[source]: Execute job in subprocess.

class haddock.modules.analysis.rmsdmatrix.rmsd.XYZWriter(model_list, output_name, core, n_atoms, common_keys, filter_resdic, allatoms=False)[source]

Bases: object

XYZWriter class.

run() → None[source]: write xyz coordinates.

class haddock.modules.analysis.rmsdmatrix.rmsd.XYZWriterJob(xyzwriter_obj)[source]

Bases: object

A Job dedicated to the parallel writing of xyz files.

run()[source]: Run this XYZWriterJob.

haddock.modules.analysis.rmsdmatrix.rmsd.get_pair(nmodels: int, idx: int) → tuple[int, int][source]: Get the pair of structures given the 1D matrix index.

haddock.modules.analysis.rmsdmatrix.rmsd.rmsd_dispatcher(nmodels: int, tot_npairs: int, ncores: int) → tuple[list[int], list[int], list[int]][source]: Optimal dispatching of rmsd jobs.