MantisBT - Rosetta
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IDProjectCategoryView StatusDate SubmittedLast Update
0000272Rosetta[All Projects] Incorrect Resultspublic2013-05-13 16:232013-05-13 16:23
Reporterdelucasl 
Assigned To 
PrioritynormalSeveritymajorReproducibilityalways
StatusnewResolutionopen 
PlatformAll platformsOSAnyOS VersionAny
Product VersionTrunk 
Fixed in Version 
Application(s) Affectedall
Command Line Usedall
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Fixed in SVN Version
Summary0000272: Potentially incorrect logic in protocols::motifs::add_motif_sc_constraints
Descriptionprotocols::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.
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Date ModifiedUsernameFieldChange
2013-05-13 16:23delucaslNew Issue

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