Creating new nonpoly compounds

CMakeLists.txt

@@ -81,10 +81,11 @@ endif()
 
 
 # When CCP4 is sourced in the environment, we can recreate the symmetry operations table
 # When CCP4 is sourced in the environment, we can recreate the symmetry operations table
 if(EXISTS "${CCP4}")
 if(EXISTS "${CCP4}")
-	option(RECREATE_SYMOP_DATA "Recreate SymOp data table in case it is out of date" ON)
-
 	if(RECREATE_SYMOP_DATA AND NOT EXISTS "${CLIBD}/syminfo.lib")
 	if(RECREATE_SYMOP_DATA AND NOT EXISTS "${CLIBD}/syminfo.lib")
-		message(FATAL_ERROR "Symop data table recreation requested, but file syminfo.lib was not found in ${CLIBD}")
+		message(WARNING "Symop data table recreation requested, but file syminfo.lib was not found in ${CLIBD}")
+		set(RECREATE_SYMOP_DATA OFF)
+	else()
+		option(RECREATE_SYMOP_DATA "Recreate SymOp data table in case it is out of date" ON)
 	endif()
 	endif()
 else()
 else()
 	message("Not trying to recreate SymOpTable_data.hpp since CCP4 is not defined")
 	message("Not trying to recreate SymOpTable_data.hpp since CCP4 is not defined")

include/cif++/Cif++.hpp

@@ -2354,8 +2354,6 @@ conditional_iterator_proxy<CategoryType, Ts...>::conditional_iterator_proxy(Cate
 {
 {
 	static_assert(sizeof...(Ts) == sizeof...(Ns), "Number of column names should be equal to number of requested value types");
 	static_assert(sizeof...(Ts) == sizeof...(Ns), "Number of column names should be equal to number of requested value types");
 
 
-	size_t N = sizeof...(Ns);
-
 	mCondition.prepare(cat);
 	mCondition.prepare(cat);
 
 
 	while (mCBegin != mCEnd and not mCondition(*mCat, mCBegin.row()))
 	while (mCBegin != mCEnd and not mCondition(*mCat, mCBegin.row()))

src/Structure.cpp

@@ -2216,7 +2216,7 @@ std::string Structure::insertCompound(const std::string &compoundID, bool isEnti
 		catch(const std::exception& ex)
 		catch(const std::exception& ex)
 		{
 		{
 			auto &entity = db["entity"];
 			auto &entity = db["entity"];
-			entity_id = std::to_string(entity.size() + 1);
+			entity_id = entity.getUniqueID("");
 
 
 			entity.emplace({
 			entity.emplace({
 				{"id", entity_id},
 				{"id", entity_id},
@@ -2474,9 +2474,11 @@ std::string Structure::createNonpoly(const std::string &entity_id, const std::ve
 
 
 	for (auto& atom: atoms)
 	for (auto& atom: atoms)
 	{
 	{
-		atom_site.emplace({
+		auto atom_id = atom_site.getUniqueID("");
+
+		auto &&[row, inserted ] = atom_site.emplace({
 			{ "group_PDB",			atom.property<std::string>("group_PDB") },
 			{ "group_PDB",			atom.property<std::string>("group_PDB") },
-			{ "id",					atom_site.getUniqueID("") },
+			{ "id",					atom_id },
 			{ "type_symbol",		atom.property<std::string>("type_symbol") },
 			{ "type_symbol",		atom.property<std::string>("type_symbol") },
 			{ "label_atom_id",		atom.property<std::string>("label_atom_id") },
 			{ "label_atom_id",		atom.property<std::string>("label_atom_id") },
 			{ "label_alt_id",		atom.property<std::string>("label_alt_id") },
 			{ "label_alt_id",		atom.property<std::string>("label_alt_id") },
@@ -2497,8 +2499,12 @@ std::string Structure::createNonpoly(const std::string &entity_id, const std::ve
 			{ "auth_atom_id",		atom.property<std::string>("label_atom_id") },
 			{ "auth_atom_id",		atom.property<std::string>("label_atom_id") },
 			{ "pdbx_PDB_model_num",	1 }
 			{ "pdbx_PDB_model_num",	1 }
 		});
 		});
+
+		mAtoms.emplace_back(new AtomImpl(db, atom_id, row));
 	}
 	}
 
 
+	mNonPolymers.emplace_back(*this, comp_id, asym_id);
+
 	return asym_id;
 	return asym_id;
 }
 }