RosettaCommons / RosettaCommons/RFdiffusion

Possible error in receptor_con_hal_idx0 variable in trb file

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Description

I think there is a bug in the making of the trb file variable receptor_con_hal_idx0. Perhaps this is not a bug and I misunderstand what this variable is supposed to be.

As an example, I am making a binder using the contig "[A80-598/0 50-70]" (from a pdb containing chain A with residues 80-598).

I upload the (unpickled) trb file.

As expected,

'complex_con_hal_pdb_idx': shows chain and residue ID of residues from chain A in the reference structure, as they appear in the generated model. Because my binder in this case was 69 residues, the first residue appears as (B, 70)

'complex_con_hal_idx0' : shows 0-indexed residues from chain A in the reference structure, as they appear in the generated model. because my binder in this case was 69 residues, the first residue of chain A is numbered 69.

'receptor_con_hal_pdb_idx': shows chain and residue ID of residues non-redesigned chains, as they appear in the generated model. Since my only chain from the reference is chain A, this is identical to complex_con_hal_pdb_idx

Following this logic, 'receptor_con_hal_idx0' should be identical to complex_con_hal_idx0, but it's not. Instead, it starts at 0 (identical to receptor_con_ref_idx0).

Note that this logic does work for the "con_ref" variables. In this example, 'receptor_con_ref_idx0' and 'complex_con_ref_idx0' are identical as I understand they should (because there are no residues taken from the reference structure in designed chains)

I believe what's happening is that the value of 'receptor_con_ref_idx0' is mistakenly being assigned to 'receptor_con_hal_pdb_idx'

trb_file_for_issue.txt

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Research direction

Load the attached trb_file_for_issue.txt and trace the code that creates receptor_con_hal_idx0, receptor_con_hal_pdb_idx, and the related con_ref fields. Reproduce the reported contig "[A80-598/0 50-70]" case and compare the generated arrays; done means the receptor con_hal index values match the stated residue mapping or the issue is explained as intended behavior.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
machine-learning
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
45/100

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