Contigs messed up with partial diffusion and manual symmetry

[ali-j-scott]

Hi,

Just a little bug. When manually assigning a point group (rather than using auto) in partial diffusion mode, the contigs that are generated have lots of erroneous elements added. E.g. this results from an input contig 'A2-10' in C7 symmetry:

mode: partial
output: outputs/test_tj923
contigs: ['A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30', 'A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30', 'A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30', 'A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30', 'A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30', 'A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30', 'A2-10/21-21', '30-30', '30-30', '30-30', '29-29', '29-29', '30-30']
./RFdiffusion/run_inference.py --config-name symmetry inference.symmetry=c7 'potentials.guiding_potentials=["type:olig_contacts,weight_intra:1,weight_inter:0.1"]' potentials.olig_intra_all=True potentials.olig_inter_all=True potentials.guide_scale=2 potentials.guide_decay=quadratic inference.output_prefix=outputs/test_tj923 inference.num_designs=1 inference.input_pdb=outputs/test_tj923/input.pdb diffuser.partial_T=20 'contigmap.contigs=[A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30 A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30 A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30 A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30 A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30 A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30 A2-10/21-21 30-30 30-30 30-30 29-29 29-29 30-30]' inference.dump_pdb=True inference.dump_pdb_path='/dev/shm'
failed

---------------------------------------------------------------------------
FileNotFoundError                         Traceback (most recent call last)
<timed exec> in <module>

<timed exec> in run_diffusion(contigs, path, pdb, iterations, symmetry, order, hotspot, chains, add_potential, num_designs, visual)

FileNotFoundError: [Errno 2] No such file or directory: 'outputs/traj/test_tj923_0_pX0_traj.pdb'

Whereas it runs fine in auto symmetry mode:

AnAnaS detected c7 symmetry at RMSD:0.164
mode: partial
output: outputs/test_dmpl5
contigs: ['A2-10/21-21', 'A2-10/21-21', 'A2-10/21-21', 'A2-10/21-21', 'A2-10/21-21', 'A2-10/21-21', 'A2-10/21-21']

Thanks,

Ali