renaming, nonpoly_scheme

src/Cif++.cpp

@@ -2541,13 +2541,22 @@ void Category::update_value(RowSet &&rows, const std::string &tag, const std::st
 						check = std::move(check) && Key(ck) == parent[pk].c_str();
 						check = std::move(check) && Key(ck) == parent[pk].c_str();
 				}
 				}
 
 
+std::cerr << check << std::endl;
+
 				if (childCat->exists(std::move(check)))	// phew..., narrow escape
 				if (childCat->exists(std::move(check)))	// phew..., narrow escape
 					continue;
 					continue;
 
 
-				// create the actual copy
-				auto copy = childCat->copyRow(child);
-				if (copy != child)	
-					process.push_back(child);
+				// create the actual copy, if we can...
+				if (childCat->mCatValidator != nullptr and childCat->mCatValidator->mKeys.size() == 1)
+				{
+					auto copy = childCat->copyRow(child);
+					if (copy != child)	
+						process.push_back(child);
+				}
+
+				// cannot update this... 
+				if (cif::VERBOSE)
+					std::cerr << "Cannot update child " << childCat->mName << "." << childTag << " with value " << value << std::endl;
 			}
 			}
 
 
 			// finally, update the children
 			// finally, update the children

src/Structure.cpp

@@ -2289,7 +2289,10 @@ void Structure::changeResidue(const Residue& res, const std::string& newCompound
 
 
 		auto &pdbxNonPolyScheme = db["pdbx_nonpoly_scheme"];
 		auto &pdbxNonPolyScheme = db["pdbx_nonpoly_scheme"];
 		for (auto &nps : pdbxNonPolyScheme.find("asym_id"_key == asymID))
 		for (auto &nps : pdbxNonPolyScheme.find("asym_id"_key == asymID))
+		{
+			nps.assign("mon_id", newCompound, true);
 			nps.assign("entity_id", entityID, true);
 			nps.assign("entity_id", entityID, true);
+		}
 
 
 		// create rest
 		// create rest
 		auto& chemComp = db["chem_comp"];
 		auto& chemComp = db["chem_comp"];