meta: add missing items to SoftwareItem

project-gemmi · Jul 17, 2024 · 8593552 · 8593552
1 parent 9deb88a
commit 8593552
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Showing 5 changed files with 16 additions and 4 deletions.
diff --git a/include/gemmi/metadata.hpp b/include/gemmi/metadata.hpp
@@ -25,6 +25,8 @@ struct SoftwareItem {
   std::string version;
   std::string date;
   std::string description;
+  std::string contact_author;
+  std::string contact_author_email;
   Classification classification = Unspecified;
 };
 

diff --git a/include/gemmi/serialize.hpp b/include/gemmi/serialize.hpp
@@ -61,7 +61,8 @@ SERIALIZE(AtomAddress, o.chain_name, o.res_id, o.atom_name, o.altloc)
 SERIALIZE(Metadata, o.authors, o.experiments, o.crystals, o.refinement,
           o.software, o.solved_by, o.starting_model, o.remark_300_detail)
 
-SERIALIZE(SoftwareItem, o.name, o.version, o.date, o.description, o.classification)
+SERIALIZE(SoftwareItem, o.name, o.version, o.date, o.description, o.classification,
+          o.contact_author, o.contact_author_email)
 
 SERIALIZE(ReflectionsInfo, o.resolution_high, o.resolution_low, o.completeness,
           o.redundancy, o.r_merge, o.r_sym, o.mean_I_over_sigma)

diff --git a/python/meta.cpp b/python/meta.cpp
@@ -293,6 +293,8 @@ void add_meta(py::module& m) {
     .def_readwrite("version", &SoftwareItem::version)
     .def_readwrite("date", &SoftwareItem::date)
     .def_readwrite("classification", &SoftwareItem::classification)
+    .def_readwrite("contact_author", &SoftwareItem::contact_author)
+    .def_readwrite("contact_author_email", &SoftwareItem::contact_author_email)
     ;
   py::class_<ReflectionsInfo>(m, "ReflectionsInfo")
     .def(py::init<>())

diff --git a/src/mmcif.cpp b/src/mmcif.cpp
@@ -629,7 +629,9 @@ Structure make_structure_from_block(const cif::Block& block_) {
                                             "?classification",
                                             "?version",
                                             "?date",
-                                            "?description"})) {
+                                            "?description",
+                                            "?contact_author",
+                                            "?contact_author_email"})) {
     st.meta.software.emplace_back();
     SoftwareItem& item = st.meta.software.back();
     item.name = row.str(0);
@@ -638,6 +640,8 @@ Structure make_structure_from_block(const cif::Block& block_) {
     copy_string(row, 2, item.version);
     copy_string(row, 3, item.date);
     copy_string(row, 4, item.description);
+    copy_string(row, 5, item.contact_author);
+    copy_string(row, 6, item.contact_author_email);
   }
 
   std::vector<std::string> ncs_oper_tags = transform_tags("matrix", "vector");

diff --git a/src/to_mmcif.cpp b/src/to_mmcif.cpp
@@ -1175,7 +1175,8 @@ void update_mmcif_block(const Structure& st, cif::Block& block, MmcifOutputGroup
 
   if (groups.software && !st.meta.software.empty()) {
     cif::Loop& loop = block.init_mmcif_loop("_software.",
-        {"pdbx_ordinal", "classification", "name", "version", "date", "description"});
+        {"pdbx_ordinal", "classification", "name", "version", "date", "description",
+         "contact_author", "contact_author_email"});
     int ordinal = 0;
     for (const SoftwareItem& item : st.meta.software)
       loop.add_row({
@@ -1184,7 +1185,9 @@ void update_mmcif_block(const Structure& st, cif::Block& block, MmcifOutputGroup
           cif::quote(item.name),
           string_or_dot(item.version),
           string_or_qmark(item.date),
-          string_or_qmark(item.description)});
+          string_or_qmark(item.description),
+          string_or_qmark(item.contact_author),
+          string_or_qmark(item.contact_author_email)});
   }
 }