diff --git a/setup.py b/setup.py index 35a25f0e8..9aa6872c4 100644 --- a/setup.py +++ b/setup.py @@ -56,7 +56,6 @@ def main(): "qfit_density = qfit.qfit_density:main", "qfit_mtz_to_ccp4 = qfit.mtz_to_ccp4:main", "edia = qfit.edia:main", - "relabel = qfit.relabel:main", "remove_altconfs = qfit.remove_altconfs:main", "side_chain_remover = qfit.side_chain_remover:main", "redistribute_cull_low_occupancies = qfit.redistribute_cull_low_occupancies:main", diff --git a/src/qfit/relabel.py b/src/qfit/relabel.py index 750c44f92..98a3e5a11 100644 --- a/src/qfit/relabel.py +++ b/src/qfit/relabel.py @@ -255,48 +255,3 @@ def run(self): self.structure.reorder() # self.structure.tofile("Test_relabel.pdb") return self.structure - - -def parse_args(): - p = argparse.ArgumentParser(description=__doc__) - p.add_argument("structure", type=str, help="PDB-file containing structure.") - - # MCMC options - p.add_argument( - "-S", - "--number-of-sims", - type=int, - dest="nSims", - default=10000, - metavar="", - help="Number of simulations for MCMC.", - ) - p.add_argument( - "-NC", - "--number-of-chains", - type=int, - dest="nChains", - default=10, - metavar="", - help="Number of chains for MCMC.", - ) - - args = p.parse_args() - return args - - -def main(): - args = parse_args() - - # Extract residue and prepare it - structure = Structure.fromfile(args.structure).reorder() - - options = RelabellerOptions() - options.apply_command_args(args) - - relabeller = Relabeller(structure, options) - relabeller.run() - - -if __name__ == "__main__": - main()