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<!--
Reprocess an EXISTING flex ddG run to recover per-chain intramolecular energies.
No re-sampling is needed: struct.db3 already holds the coordinates of every backrub,
wild type minimized, and mutant minimized pose. This protocol reads those poses back in,
isolates one chain at a time, and reports the isolated chain's total score.
Isolating the chain matters. A Chain residue selector alone is not enough, because
struct.db3 stores the *bound* poses, so a selector-scoped metric still picks up cross-chain
pair energies (roughly half the interface energy leaks into each chain). Deleting the other
chains reproduces the separated, unrelaxed unbound state exactly, because intra-chain
energy is invariant under the rigid-body translation InterfaceDdGMover uses to unbind.
Chain selectors below are for a two chain A/B complex. Add one Chain selector, one
DeleteRegionMover, one ReportToDB and one restore/delete/report triple per extra chain.
Usage (run once per struct.db3, from the directory containing it):
rosetta_scripts -inout:dbms:database_name struct.db3 -in:use_database \
-parser:protocol per_chain_rescore.xml \
-restore_talaris_behavior -in:file:fullatom -out:nooutput
Then read per_chain.db3 with reprocess_per_chain.py.
-->
<SCOREFXNS>
<ScoreFunction name="fa_talaris2014" weights="talaris2014"/>
</SCOREFXNS>
<RESIDUE_SELECTORS>
<Chain name="chain_A" chains="A"/>
<Chain name="chain_B" chains="B"/>
<Not name="not_chain_A" selector="chain_A"/>
<Not name="not_chain_B" selector="chain_B"/>
</RESIDUE_SELECTORS>
<MOVERS>
<SavePoseMover name="save_full" reference_name="full_pose" restore_pose="0"/>
<SavePoseMover name="restore_full" reference_name="full_pose" restore_pose="1"/>
<DeleteRegionMover name="isolate_chain_A" residue_selector="not_chain_A"/>
<DeleteRegionMover name="isolate_chain_B" residue_selector="not_chain_B"/>
<ReportToDB name="chain_A_report" batch_description="per_chain" database_name="per_chain.db3">
<ScoreTypeFeatures/>
<ScoreFunctionFeatures scorefxn="fa_talaris2014"/>
<StructureScoresFeatures scorefxn="fa_talaris2014"/>
</ReportToDB>
<ReportToDB name="chain_B_report" batch_description="per_chain" database_name="per_chain.db3">
<ScoreTypeFeatures/>
<ScoreFunctionFeatures scorefxn="fa_talaris2014"/>
<StructureScoresFeatures scorefxn="fa_talaris2014"/>
</ReportToDB>
</MOVERS>
<PROTOCOLS>
<Add mover_name="save_full"/>
<Add mover_name="isolate_chain_A"/>
<Add mover_name="chain_A_report"/>
<Add mover_name="restore_full"/>
<Add mover_name="isolate_chain_B"/>
<Add mover_name="chain_B_report"/>
</PROTOCOLS>
<OUTPUT />
</ROSETTASCRIPTS>
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