0000345: The rama score check in CCD closure behaves exactly opposite the way it should.

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Date Submitted

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0000345

Rosetta

[All Projects] Incorrect Results

public

2014-07-03 12:39

2014-07-29 16:37

Reporter

Labonte

Assigned To

Labonte

Priority

high

Severity

major

Reproducibility

always

Status

resolved

Resolution

fixed

Platform

All platforms

Any

OS Version

Any

Product Version

Trunk

Fixed in Version

Trunk

Summary

0000345: The rama score check in CCD closure behaves exactly opposite the way it should.

Description

If the rama check flag is set to true during CCD closures, the moves are always accepted if the rama check score is WORSE!

Additional Information

Offending 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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No tags attached.

Application(s) Affected

anything using CCD closure

Command Line Used

N/A

Developer Options

Confirmed As Bug

Fixed in SVN Version

57131

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Issue History
Date Modified	Username	Field	Change
2014-07-03 12:39	Labonte	New Issue
2014-07-03 12:39	Labonte	Status	new => assigned
2014-07-03 12:39	Labonte	Assigned To	=> Labonte
2014-07-29 16:37	Labonte	Fixed in SVN Version	=> 57131
2014-07-29 16:37	Labonte	Status	assigned => resolved
2014-07-29 16:37	Labonte	Fixed in Version	=> Trunk
2014-07-29 16:37	Labonte	Resolution	open => fixed