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libcifpp
Commit 5bcfb102 by Maarten L. Hekkelman
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change_residue fix

parent 908fb1cc
Showing with 5 additions and 5 deletions
src/model.cpp
...@@ -1867,12 +1867,12 @@ void structure::change_residue(residue &res, const std::string &newCompound, ...@@ -1867,12 +1867,12 @@ void structure::change_residue(residue &res, const std::string &newCompound,
{"type", "non-polymer"}, {"type", "non-polymer"},
{"pdbx_description", compound->name()}, {"pdbx_description", compound->name()},
{"formula_weight", compound->formula_weight()}}); {"formula_weight", compound->formula_weight()}});
}
auto &pdbxEntityNonpoly = m_db["pdbx_entity_nonpoly"]; auto &pdbxEntityNonpoly = m_db["pdbx_entity_nonpoly"];
pdbxEntityNonpoly.emplace({{"entity_id", entityID}, pdbxEntityNonpoly.emplace({{"entity_id", entityID},
{"name", compound->name()}, {"name", compound->name()},
{"comp_id", newCompound}}); {"comp_id", newCompound}});
}
auto &pdbxNonPolyScheme = m_db["pdbx_nonpoly_scheme"]; auto &pdbxNonPolyScheme = m_db["pdbx_nonpoly_scheme"];
for (auto nps : pdbxNonPolyScheme.find("asym_id"_key == asym_id)) for (auto nps : pdbxNonPolyScheme.find("asym_id"_key == asym_id))
......
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