0000272: Potentially incorrect logic in protocols::motifs::add_motif_sc_constraints

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0000272

Rosetta

[All Projects] Incorrect Results

public

2013-05-13 16:23

Reporter

delucasl

Assigned To

Priority

normal

Severity

major

Reproducibility

always

Status

new

Resolution

open

Platform

All platforms

Any

OS Version

Any

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Fixed in Version

Summary

0000272: Potentially incorrect logic in protocols::motifs::add_motif_sc_constraints

Description

protocols::motifs::add_motif_sc_constraints makes constraints involving a current residue and the first protein residue.Usually the residue is a protein residue, but if it's not, the variable first_protein_resi is set to have the value of the first protein residue. The problem is that this value is not properly used when constructing the constraint. In other words, this code:

    cst_set->add_constraint(
        new CoordinateConstraint(
            core::id::AtomID( index2, this_pos ),
            core::id::AtomID( pose.residue( first_protein_resi ).atom_index( "CA" ), 1 ),
            inv_rotamer.xyz( index2 ),
            new HarmonicFunc( 0.0, 1.0 ) ) );

should instead read

    cst_set->add_constraint(
        new CoordinateConstraint(
            core::id::AtomID( index2, this_pos ),
            core::id::AtomID( pose.residue( first_protein_resi ).atom_index( "CA" ), first_protein_resi ),
            inv_rotamer.xyz( index2 ),
            new HarmonicFunc( 0.0, 1.0 ) ) );

Is this correct? I found this while refactoring and it's in code i'm not familiar with.

Issue History
Date Modified	Username	Field	Change
2013-05-13 16:23	delucasl	New Issue

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