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Merge pull request #13 from rjoshi44/labelcutoff-option
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added option processing for label-cutoff to cluster.py
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rsexton2 authored Jan 16, 2025
2 parents 4b3f3ac + da7ce1d commit 42b7f29
Showing 1 changed file with 6 additions and 1 deletion.
7 changes: 6 additions & 1 deletion basicrta/cluster.py
Original file line number Diff line number Diff line change
Expand Up @@ -182,11 +182,16 @@ def b_color_structure(self, structure):
parser.add_argument('--cutoff', type=float)
parser.add_argument('--niter', type=int, default=110000)
parser.add_argument('--prot', type=str, default=None, nargs='?')
parser.add_argument('--label-cutoff', type=float, default=3,
dest='label_cutoff',
help='Only label residues with tau > '
'LABEL-CUTOFF * <tau>. ')

parser.add_argument('--structure', type=str, nargs='?')
args = parser.parse_args()

pp = ProcessProtein(args.niter, args.prot, args.cutoff)
pp.reprocess(nproc=args.nproc)
pp.collect_results()
pp.write_data()
pp.plot_protein()
pp.plot_protein(label_cutoff=args.label_cutoff)

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