Small bug in StoredResidueSubset??

[frank-stonybrook]

Dear FlexddG developers,

I read through the ddG-backrub.xml script and encounter this line that looks suspicious to me:

<PrimarySequenceNeighborhood name="bubble_adjacent" selector="bubble" lower="1" upper="1"/
<StoredResidueSubset name="restore_neighbor_shell" subset_name="neighbor_shell"/> 

where is this neighbor_shell subset being defined in the script? Shouldn't be the bubble_adjacent?

Thanks
Cong

[frank-stonybrook]

Any insights on this?

[kylebarlow]

Hi - the logic is a bit confusing, as the neighbor_shell subset isn't initialized until later when the protocol is running by the similarly named StoreResidueSubset mover, which uses the bubble_adjacent selector defined above in the residue selectors definition section. It's been a few years since a put all that together, so if that still seems wrong you probably know more than me, so please let me know.