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Commit 79a12145 authored by Bienchen's avatar Bienchen
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Fixed loading from PDB file, secondary structure stays unchanged

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Changes in Release <RELEASE NUMBER>
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* Removed habit of changing secondary structure of entities when loading
from mmCIF files. Before, OST would turn secondary structure 'EEH' into
'ECH' to make it look nicer in DNG. Now, 'EEH' stays 'EEH'.
from mmCIF PDB files. Before, OST would turn secondary structure 'EEH'
into 'ECH' to make it look nicer in DNG. Now, 'EEH' stays 'EEH'.
Changes in Release 1.7.1
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......
......@@ -520,16 +520,7 @@ void PDBReader::AssignSecStructure(mol::EntityHandle ent)
continue;
}
mol::SecStructure alpha(mol::SecStructure::ALPHA_HELIX);
// some PDB files contain helix/strand entries that are adjacent to each
// other. To avoid visual artifacts, we effectively shorten the first of the
// two secondary structure segments to insert one residue of coil
// conformation.
mol::ResNum start=i->start, end=i->end;
if (helix_list_.end()!=i+1 && (*(i+1)).start.GetNum()<=end.GetNum()+1 &&
(*(i+1)).end.GetNum()>end.GetNum()) {
end=mol::ResNum((*(i+1)).start.GetNum()-2);
}
chain.AssignSecondaryStructure(alpha, start, end);
chain.AssignSecondaryStructure(alpha, i->start, i->end);
}
for (HSList::const_iterator i=strand_list_.begin(), e=strand_list_.end();
......@@ -540,13 +531,7 @@ void PDBReader::AssignSecStructure(mol::EntityHandle ent)
continue;
}
mol::SecStructure extended(mol::SecStructure::EXTENDED);
mol::ResNum start=i->start, end=i->end;
// see comment for helix assignment
if (strand_list_.end()!=i+1 && (*(i+1)).start.GetNum()<=end.GetNum()+1 &&
(*(i+1)).end.GetNum()>end.GetNum()) {
end=mol::ResNum((*(i+1)).start.GetNum()-2);
}
chain.AssignSecondaryStructure(extended, start, end);
chain.AssignSecondaryStructure(extended, i->start, i->end);
}
}
......
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