make_structure_from_chemcomp_doc/gz: add option Document* save_doc=nu…

…llptr
project-gemmi · Nov 21, 2024 · b9a5cb9 · b9a5cb9
1 parent 76f405e
commit b9a5cb9
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Showing 5 changed files with 15 additions and 7 deletions.
diff --git a/include/gemmi/mmcif.hpp b/include/gemmi/mmcif.hpp
@@ -89,11 +89,16 @@ inline int check_chemcomp_block_number(const cif::Document& doc) {
   return -1;
 }
 
-inline Structure make_structure_from_chemcomp_doc(const cif::Document& doc, int which=7) {
+inline Structure make_structure_from_chemcomp_doc(const cif::Document& doc,
+                                                  cif::Document* save_doc=nullptr,
+                                                  int which=7) {
   int n = check_chemcomp_block_number(doc);
   if (n == -1)
     fail("Not a chem_comp format.");
-  return make_structure_from_chemcomp_block(doc.blocks[n], which);
+  Structure st = make_structure_from_chemcomp_block(doc.blocks[n], which);
+  if (save_doc)
+    *save_doc = std::move(doc);
+  return st;
 }
 
 } // namespace gemmi

diff --git a/include/gemmi/mmread.hpp b/include/gemmi/mmread.hpp
@@ -104,7 +104,7 @@ Structure read_structure(T&& input, CoorFormat format=CoorFormat::Unknown,
       return st;
     }
     case CoorFormat::ChemComp:
-      return make_structure_from_chemcomp_doc(cif::read(input));
+      return make_structure_from_chemcomp_doc(cif::read(input), save_doc);
     case CoorFormat::Unknown:
     case CoorFormat::Detect:
       fail("Unknown format of " +

diff --git a/include/gemmi/mmread_gz.hpp b/include/gemmi/mmread_gz.hpp
@@ -18,7 +18,9 @@ GEMMI_DLL Structure read_structure_gz(const std::string& path,
 GEMMI_DLL Structure read_pdb_gz(const std::string& path,
                                 PdbReadOptions options=PdbReadOptions());
 
-GEMMI_DLL Structure read_structure_from_chemcomp_gz(const std::string& path, int which);
+GEMMI_DLL Structure read_structure_from_chemcomp_gz(const std::string& path,
+                                                    cif::Document* save_doc=nullptr,
+                                                    int which=7);
 
 GEMMI_DLL CoorFormat coor_format_from_ext_gz(const std::string& path);
 

diff --git a/prog/convert.cpp b/prog/convert.cpp
@@ -547,7 +547,7 @@ int GEMMI_MAIN(int argc, char **argv) {
         if (p.options[FormatIn].arg && std::strlen(p.options[FormatIn].arg) > 9)
           // cf. ChemCompModel
           which = p.options[FormatIn].arg[9] == 'i' ? 4 : 2;
-        st = gemmi::read_structure_from_chemcomp_gz(input, which);
+        st = gemmi::read_structure_from_chemcomp_gz(input, nullptr, which);
       } else {
         st = gemmi::read_structure_gz(input, in_type);
       }

diff --git a/src/mmread_gz.cpp b/src/mmread_gz.cpp
@@ -17,8 +17,9 @@ Structure read_pdb_gz(const std::string& path, PdbReadOptions options) {
   return read_pdb(MaybeGzipped(path), options);
 }
 
-Structure read_structure_from_chemcomp_gz(const std::string& path, int which) {
-  return make_structure_from_chemcomp_doc(read_cif_gz(path), which);
+Structure read_structure_from_chemcomp_gz(const std::string& path,
+                                          cif::Document* save_doc, int which) {
+  return make_structure_from_chemcomp_doc(read_cif_gz(path), save_doc, which);
 }
 
 CoorFormat coor_format_from_ext_gz(const std::string& path) {