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fix adding waters, keep auth_seq_id

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This commit is contained in:
Maarten L. Hekkelman
2026-03-11 16:17:13 +01:00
parent 3a8527e26d
commit bb6410260e
1 changed files with 19 additions and 4 deletions
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23
src/model.cpp
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@@ -2307,7 +2307,11 @@ void structure::create_water(row_initializer atom)
{
using namespace literals;
auto entity_id = insert_compound("HOH", true);
std::string entity_id;
if (auto id = m_db["entity"].find_first<std::optional<std::string>>("type"_key == "water", "id"))
entity_id = *id;
else
entity_id = insert_compound("HOH", true);
auto &struct_asym = m_db["struct_asym"];
std::string asym_id;
@@ -2326,17 +2330,28 @@ void structure::create_water(row_initializer atom)
}
auto &atom_site = m_db["atom_site"];
auto auth_seq_id = atom_site.find_max<int>("auth_seq_id", "label_entity_id"_key == entity_id) + 1;
int auth_seq_id = atom_site.find_max<int>("auth_seq_id", "label_entity_id"_key == entity_id) + 1;
if (auth_seq_id < 0)
auth_seq_id = 1;
for (auto i : atom)
{
if (i.name() == "auth_seq_id")
{
auth_seq_id = i.value().get<int>();
break;
}
}
auto atom_id = atom_site.get_unique_id("");
atom.set_value("id", atom_id);
atom.set_value("label_asym_id", asym_id);
atom.set_value("auth_asym_id", asym_id);
atom.set_value("label_entity_id", entity_id);
atom.set_value("auth_seq_id", std::to_string(auth_seq_id));
atom.set_value_if_empty("auth_asym_id", asym_id);
atom.set_value_if_empty("auth_seq_id", std::to_string(auth_seq_id));
atom.set_value_if_empty({ "group_PDB", "HETATM" });
atom.set_value_if_empty({ "label_comp_id", "HOH" });