start reconstructing

include/cif++/model.hpp

@@ -950,4 +950,11 @@ class structure
 	std::vector<residue> m_non_polymers;
 	std::vector<residue> m_non_polymers;
 };
 };
 
 
+// --------------------------------------------------------------------
+
+/// \brief Reconstruct all missing categories for an assumed PDBx file.
+/// Some people believe that simply dumping some atom records is enough.
+/// \param db The cif::datablock that hopefully contains some valid data
+void reconstruct_pdbx(datablock &db);
+
 } // namespace cif::mm
 } // namespace cif::mm

src/model.cpp

@@ -2678,4 +2678,14 @@ void structure::validate_atoms() const
 	assert(atoms.empty());
 	assert(atoms.empty());
 }
 }
 
 
+// --------------------------------------------------------------------
+
+void reconstruct_pdbx(datablock &db)
+{
+	if (db.get("atom_site") == nullptr)
+		throw std::runtime_error("Cannot reconstruct PDBx file, atom data missing");
+	
+	
+}
+
 } // namespace pdbx
 } // namespace pdbx

src/pdb/pdb2cif.cpp

@@ -6240,4 +6240,4 @@ file read(const std::filesystem::path &file)
 	}
 	}
 }
 }
 
 
-} // namespace pdbx
+} // namespace pdbx
\ No newline at end of file