Write chem_comp for polymer residues in pdb2cif

src/pdb/pdb2cif.cpp

@@ -4127,6 +4127,9 @@ void PDBFileParser::ConstructEntities()
 			{
 			{
 				auto &rs = chain.mSeqres[i];
 				auto &rs = chain.mSeqres[i];
 
 
+				if (std::find(mChemComp.begin(), mChemComp.end(), rs.mMonID) == mChemComp.end())
+					mChemComp.emplace_back(rs.mMonID);
+
 				cat_ps->emplace({
 				cat_ps->emplace({
 					{ "entity_id", mMolID2EntityID[cmp.mMolID] },
 					{ "entity_id", mMolID2EntityID[cmp.mMolID] },
 					{ "num", i + 1 },
 					{ "num", i + 1 },
@@ -4360,7 +4363,8 @@ void PDBFileParser::ConstructEntities()
 			{ "auth_comp_id", resName },
 			{ "auth_comp_id", resName },
 			{ "PDB_ins_code", iCode == ' ' ? "" : std::string{ iCode } },
 			{ "PDB_ins_code", iCode == ' ' ? "" : std::string{ iCode } },
 			{ "parent_comp_id", stdRes },
 			{ "parent_comp_id", stdRes },
-		{ "details", comment } });
+			{ "details", comment }
+		});
 
 
 		modResSet.insert(resName);
 		modResSet.insert(resName);
 	}
 	}
@@ -4415,7 +4419,8 @@ void PDBFileParser::ConstructEntities()
 			{ "formula", formula },
 			{ "formula", formula },
 			{ "formula_weight", formulaWeight },
 			{ "formula_weight", formulaWeight },
 			{ "mon_nstd_flag", nstd },
 			{ "mon_nstd_flag", nstd },
-		{ "type", type } });
+			{ "type", type }
+		});
 	}
 	}
 
 
 	getCategory("chem_comp")->reorder_by_index();
 	getCategory("chem_comp")->reorder_by_index();