MantisBT - Rosetta | |||||
| View Issue Details | |||||
| ID | Project | Category | View Status | Date Submitted | Last Update |
| 0000013 | Rosetta | [All Projects] Incorrect Results | public | 2012-06-20 16:57 | 2012-07-02 14:12 |
| Reporter | dimaio | ||||
| Assigned To | AndrewLeaverFay | ||||
| Priority | low | Severity | minor | Reproducibility | always |
| Status | assigned | Resolution | open | ||
| Platform | All platforms | OS | Any | OS Version | Any |
| Product Version | |||||
| Fixed in Version | |||||
| Application(s) Affected | potentially anything that scores centroid structures | ||||
| Command Line Used | score_jd2.linuxgccrelease -score:weights my.wts -s anything.pdb -in:file:centroid_inputs | ||||
| Developer Options | |||||
| Fixed in SVN Version | |||||
| Summary | 0000013: env and interaction graph radii | ||||
| Description | When 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/EnvPairPotential.cc:compute_centroid_environment() ... 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 Reproduce | create 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 | ||||
| Additional Information | |||||
| Tags | No tags attached. | ||||
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| Attached Files | |||||
| 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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