0000013: env and interaction graph radii

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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

Any

OS Version

Any

Product Version

Fixed in 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

Tags

No tags attached.

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

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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