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ID | Project | Category | View Status | Date Submitted | Last Update | ||||
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 | OS | 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 | ||||||||
Tags | 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 | ||||||||
Attached Files | |||||||||
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 |
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