Fix mapping between pdbx_poly_seq_scheme and atom_site while reading an mmcif::Structure

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.16)
 cmake_minimum_required(VERSION 3.16)
 
 
 # set the project name
 # set the project name
-project(cifpp VERSION 4.2.1 LANGUAGES CXX)
+project(cifpp VERSION 4.2.2 LANGUAGES CXX)
 
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 
 

changelog

+Version 4.2.2
+- Fix in loading an mmcif::Structure, the mapping between
+  atom_site and pdbx_poly_seq_scheme should be on auth_seq_id
+  to pdb_seq_num and not auth_seq_num of course... duh
+
 Version 4.2.1
 Version 4.2.1
 - Improved REMARK 3 parser (for TLS in large molecules)
 - Improved REMARK 3 parser (for TLS in large molecules)
 
 

src/Cif2PDB.cpp

@@ -3672,10 +3672,10 @@ std::tuple<int,int> WriteCoordinate(std::ostream& pdbFile, const Datablock& db)
 		std::string chainID, resName, iCode;
 		std::string chainID, resName, iCode;
 		int resSeq;
 		int resSeq;
 		
 		
-		if (r["auth_seq_num"].empty())
+		if (r["pdb_seq_num"].empty())
 			continue;
 			continue;
 		
 		
-		cif::tie(chainID, resName, resSeq, iCode) = r.get("pdb_strand_id", "pdb_mon_id", "auth_seq_num", "pdb_ins_code");
+		cif::tie(chainID, resName, resSeq, iCode) = r.get("pdb_strand_id", "pdb_mon_id", "pdb_seq_num", "pdb_ins_code");
 		
 		
 		last_resseq_for_chain_map[chainID] = make_tuple(resName, resSeq, iCode);
 		last_resseq_for_chain_map[chainID] = make_tuple(resName, resSeq, iCode);
 //		res2chain_map[make_tuple(resName, resSeq, iCode)] = chainID;
 //		res2chain_map[make_tuple(resName, resSeq, iCode)] = chainID;

src/Structure.cpp

@@ -1053,7 +1053,7 @@ Polymer::Polymer(const Structure &s, const std::string &entityID, const std::str
 	{
 	{
 		int seqID;
 		int seqID;
 		std::string compoundID, authSeqID;
 		std::string compoundID, authSeqID;
-		cif::tie(seqID, authSeqID, compoundID) = r.get("seq_id", "auth_seq_num", "mon_id");
+		cif::tie(seqID, authSeqID, compoundID) = r.get("seq_id", "pdb_seq_num", "mon_id");
 
 
 		size_t index = size();
 		size_t index = size();