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swap atoms should swap type_symbol as well

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This commit is contained in:
Maarten L. Hekkelman
2025-09-10 17:16:22 +02:00
parent 1220f01f1e
commit da500025c3
1 changed files with 7 additions and 7 deletions
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14
src/model.cpp
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@@ -28,6 +28,7 @@
#include <filesystem>
#include <fstream>
#include <initializer_list>
#include <iomanip>
#include <numeric>
#include <stack>
@@ -1898,13 +1899,12 @@ void structure::swap_atoms(atom a1, atom a2)
auto r1 = atomSites.find1(key("id") == a1.id());
auto r2 = atomSites.find1(key("id") == a2.id());
auto l1 = r1["label_atom_id"];
auto l2 = r2["label_atom_id"];
l1.swap(l2);
auto l3 = r1["auth_atom_id"];
auto l4 = r2["auth_atom_id"];
l3.swap(l4);
for (std::string fld : std::initializer_list<std::string>{ "label_atom_id", "auth_atom_id", "type_symbol" })
{
auto l1 = r1[fld];
auto l2 = r2[fld];
l1.swap(l2);
}
}
catch (const std::exception &ex)
{