pdb2cif and vv

src/pdb/cif2pdb.cpp

@@ -3416,8 +3416,8 @@ std::tuple<int, int> WriteCoordinatesForModel(std::ostream &pdbFile, const datab
 
 
 		if (type == "branched")	// find the real auth_seq_num, since sugars have their auth_seq_num reused as sugar number... sigh.
 		if (type == "branched")	// find the real auth_seq_num, since sugars have their auth_seq_num reused as sugar number... sigh.
 			resSeq = pdbx_branch_scheme.find1<int>("asym_id"_key == r.get<std::string>("label_asym_id") and "pdb_seq_num"_key == resSeq, "auth_seq_num");
 			resSeq = pdbx_branch_scheme.find1<int>("asym_id"_key == r.get<std::string>("label_asym_id") and "pdb_seq_num"_key == resSeq, "auth_seq_num");
-		else if (type == "non-polymer")	// same for non-polymers
-			resSeq = pdbx_nonpoly_scheme.find1<int>("asym_id"_key == r.get<std::string>("label_asym_id") and "pdb_seq_num"_key == resSeq, "auth_seq_num");
+		// else if (type == "non-polymer")	// same for non-polymers
+		// 	resSeq = pdbx_nonpoly_scheme.find1<int>("asym_id"_key == r.get<std::string>("label_asym_id") and "pdb_seq_num"_key == resSeq, "auth_seq_num");
 		else if (type == "polymer")
 		else if (type == "polymer")
 			resSeq = pdbx_poly_seq_scheme.find1<int>("asym_id"_key == r.get<std::string>("label_asym_id") and "pdb_seq_num"_key == resSeq, "auth_seq_num");
 			resSeq = pdbx_poly_seq_scheme.find1<int>("asym_id"_key == r.get<std::string>("label_asym_id") and "pdb_seq_num"_key == resSeq, "auth_seq_num");
 
 

src/pdb/pdb2cif.cpp

@@ -4203,6 +4203,7 @@ void PDBFileParser::ConstructEntities()
 
 
 	std::map<char, std::string> waterChains;
 	std::map<char, std::string> waterChains;
 	std::map<std::tuple<std::string, std::string>, int> ndbSeqNum;	// for nonpoly scheme
 	std::map<std::tuple<std::string, std::string>, int> ndbSeqNum;	// for nonpoly scheme
+	std::map<std::string,int> entityAuthSeqNum;						// for nonpoly scheme too
 
 
 	for (size_t i = 0; i < mHets.size(); ++i)
 	for (size_t i = 0; i < mHets.size(); ++i)
 	{
 	{
@@ -4331,6 +4332,7 @@ void PDBFileParser::ConstructEntities()
 		}
 		}
 
 
 		int seqNr = ++ndbSeqNum[std::make_tuple(hetID, asymID)];
 		int seqNr = ++ndbSeqNum[std::make_tuple(hetID, asymID)];
+		int authSeqNr = ++entityAuthSeqNum[hetID];
 
 
 		std::string iCode{ het.iCode };
 		std::string iCode{ het.iCode };
 		cif::trim(iCode);
 		cif::trim(iCode);
@@ -4343,7 +4345,7 @@ void PDBFileParser::ConstructEntities()
 			{ "mon_id", hetID },
 			{ "mon_id", hetID },
 			{ "ndb_seq_num", seqNr },
 			{ "ndb_seq_num", seqNr },
 			{ "pdb_seq_num", het.seqNum },
 			{ "pdb_seq_num", het.seqNum },
-		{ "auth_seq_num", het.seqNum },	// Yes
+			{ "auth_seq_num", authSeqNr },	// Yes
 			{ "pdb_mon_id", hetID },
 			{ "pdb_mon_id", hetID },
 			{ "auth_mon_id", hetID },
 			{ "auth_mon_id", hetID },
 			{ "pdb_strand_id", std::string{ het.chainID } },
 			{ "pdb_strand_id", std::string{ het.chainID } },