MantisBT - Rosetta
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IDProjectCategoryView StatusDate SubmittedLast Update
0000345Rosetta[All Projects] Incorrect Resultspublic2014-07-03 12:392014-07-29 16:37
ReporterLabonte 
Assigned ToLabonte 
PriorityhighSeveritymajorReproducibilityalways
StatusresolvedResolutionfixed 
PlatformAll platformsOSAnyOS VersionAny
Product VersionTrunk 
Fixed in VersionTrunk 
Application(s) Affectedanything using CCD closure
Command Line UsedN/A
Developer OptionsConfirmed As Bug
Fixed in SVN Version57131
Summary0000345: The rama score check in CCD closure behaves exactly opposite the way it should.
DescriptionIf the rama check flag is set to true during CCD closures, the moves are always accepted if the rama check score is WORSE!
Steps To Reproduce
Additional InformationOffending code:
// evaluate the rama score difference:
Real const old_rama_score( rama->eval_rama_score_residue( pose.aa(pos), torsions[pos][1], torsions[pos][2]));
Real const new_rama_score( rama->eval_rama_score_residue( pose.aa(pos), save_torsions[1], save_torsions[2]));

if (local_verbose)
tccd.Warning << "rama_check_boltzmann: " << pos << ' ' << old_rama_score << ' ' << new_rama_score << std::endl;

if ( new_rama_score > old_rama_score ) {
Real const boltz_factor ( (old_rama_score-new_rama_score)/ccd_temperature );
Real const negative_forty( -40.0f );
Real const probability ( std::exp(std::max(negative_forty,boltz_factor) ) );
if ( new_rama_score - start_rama_score[ pos ] > max_rama_score_increase ||
numeric::random::uniform() >= probability ) {
// undo the change:
torsions[pos] = save_torsions;

// recover saved coords
for ( int i=loop_begin; i<= loop_end; ++i ) {
for ( Size j=1; j<= nbb; ++j ) {
coords[i][j] = save_coords[i][j];
}
}

get_overlap_pos( coords, torsions, cutpoint, direction, bond_angle1, bond_length, bond_angle2, M );

} // rama reject
} // rama-score got worse
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Issue History
Date ModifiedUsernameFieldChange
2014-07-03 12:39LabonteNew Issue
2014-07-03 12:39LabonteStatusnew => assigned
2014-07-03 12:39LabonteAssigned To => Labonte
2014-07-29 16:37LabonteFixed in SVN Version => 57131
2014-07-29 16:37LabonteStatusassigned => resolved
2014-07-29 16:37LabonteFixed in Version => Trunk
2014-07-29 16:37LabonteResolutionopen => fixed

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