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IDProjectCategoryView StatusDate SubmittedLast Update
0000013Rosetta[All Projects] Incorrect Resultspublic2012-06-20 16:572012-07-02 14:12
Assigned ToAndrewLeaverFay 
PlatformAll platformsOSAnyOS VersionAny
Product Version 
Fixed in Version 
Summary0000013: env and interaction graph radii
DescriptionWhen centroid structures are scored with env energy alone, the value they return is very different than the env value when scored with both env and, say, vdw. The reason seems to be that -- when scoring with env alone -- the neighbor counts are much lower than they should be.

It seems the problem might be core/scoring/ ... this function is looping over the energy_graph and it looks like the interaction radius is set based on what the SR two-body terms need (via atomic_interaction_cutoff).
Steps To Reproducecreate a weights file 'my.wts' that contains:
env 1.0

Then score some pose (using -in:file:centroid_input).

Now edit my.wts:
env 1.0
vdw 1.0

Rescore the same pose. The env value returned in the .sc file is different:
SCORE: score env linear_chainbreak overlap_chainbreak time description
SCORE: 33.471 33.471 0.000 0.000 0.000 3etu_0001
SCORE: score vdw env linear_chainbreak overlap_chainbreak time description
SCORE: -75.600 0.234 -75.835 0.000 0.000 0.000 3etu_0001

TagsNo tags attached.
Application(s) Affectedpotentially anything that scores centroid structures
Command Line Usedscore_jd2.linuxgccrelease -score:weights my.wts -s anything.pdb -in:file:centroid_inputs
Developer Options
Fixed in SVN Version
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- Issue History
Date Modified Username Field Change
2012-06-20 16:57 dimaio New Issue
2012-07-02 14:12 AndrewLeaverFay Assigned To => AndrewLeaverFay
2012-07-02 14:12 AndrewLeaverFay Status new => assigned

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