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Merge branch 'trunk' into develop

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This commit is contained in:
Maarten L. Hekkelman
2025-09-24 11:38:01 +02:00
parent b66f7a30ce da500025c3
commit 95b007d38f
3 changed files with 9 additions and 9 deletions
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2
src/compound.cpp
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@@ -784,7 +784,7 @@ void compound_factory::report_missing_compound(std::string_view compound_id)
<< "in /var/cache/libcifpp using the following commands:\n\n"
<< "curl -o " << CACHE_DIR << "/components.cif https://files.wwpdb.org/pub/pdb/data/monomers/components.cif\n"
<< "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic\n"
<< "curl -o " << CACHE_DIR << "/mmcif_ma.dic https://github.com/ihmwg/ModelCIF/raw/master/dist/mmcif_ma.dic\n\n";
<< "curl -o " << CACHE_DIR << "/mmcif_ma.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_ma.dic\n\n";
#endif
if (m_impl)

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>
@@ -1896,13 +1897,12 @@ 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)
{

2
tools/update-libcifpp-data.in
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@@ -63,7 +63,7 @@ update_dictionary() {
update_dictionary "@CIFPP_CACHE_DIR@/components.cif" "https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz"
update_dictionary "@CIFPP_CACHE_DIR@/mmcif_pdbx.dic" "https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz"
update_dictionary "@CIFPP_CACHE_DIR@/mmcif_ma.dic" "https://github.com/ihmwg/ModelCIF/raw/master/dist/mmcif_ma.dic"
update_dictionary "@CIFPP_CACHE_DIR@/mmcif_ma.dic" "https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_ma.dic"
# notify subscribers, using find instead of run-parts to make it work on FreeBSD as well