write out PDB files

include/cif++/pdb/io.hpp

@@ -31,14 +31,30 @@
 namespace cif::pdb
 namespace cif::pdb
 {
 {
 
 
-file read(std::istream &is);
+/// \brief Read a file in either mmCIF or PDB format, compressed or not,
+/// depending on the content.
 file read(const std::filesystem::path &file);
 file read(const std::filesystem::path &file);
 
 
+/// \brief Read a file in either mmCIF or PDB format, compressed or not,
+/// depending on the content.
+file read(std::istream &is);
+
+/// \brief Write out a file in PDB format
 void write(std::ostream &os, const datablock &db);
 void write(std::ostream &os, const datablock &db);
 
 
+/// \brief Write out a file in PDB format
 inline void write(std::ostream &os, const file &f)
 inline void write(std::ostream &os, const file &f)
 {
 {
 	write(os, f.front());
 	write(os, f.front());
 }
 }
 
 
+/// \brief Write out a file in PDB format or mmCIF format, depending on the filename extension
+void write(const std::filesystem::path &file, const datablock &db);
+
+/// \brief Write out a file in PDB format or mmCIF format, depending on the filename extension
+inline void write(const std::filesystem::path &p, const file &f)
+{
+	write(p, f.front());
+}
+
 }
 }
\ No newline at end of file

src/pdb/cif2pdb.cpp

@@ -30,6 +30,7 @@
 #include <regex>
 #include <regex>
 #include <set>
 #include <set>
 
 
+#include <gxrio.hpp>
 #include <cif++.hpp>
 #include <cif++.hpp>
 #include <cif++/pdb/cif2pdb.hpp>
 #include <cif++/pdb/cif2pdb.hpp>
 
 
@@ -3723,4 +3724,21 @@ void write(std::ostream &os, const datablock &db)
 			<< "END" << std::endl;
 			<< "END" << std::endl;
 }
 }
 
 
+void write(const std::filesystem::path &p, const datablock &db)
+{
+	gxrio::ofstream out(p);
+
+	bool writePDB = false;
+	if (p.extension() == ".gz")
+		writePDB = iequals(p.stem().extension().string(), ".pdb");
+	else
+		writePDB = iequals(p.extension().string(), ".pdb");
+
+	if (writePDB)
+		write(out, db);
+	else
+		db.write(out);
+}
+
+
 } // namespace cif::pdb
 } // namespace cif::pdb