re-added group to Compound. Seems to be important

include/cif++/Compound.hpp

@@ -104,6 +104,7 @@ class Compound
 	std::string id() const { return mID; }
 	std::string id() const { return mID; }
 	std::string name() const { return mName; }
 	std::string name() const { return mName; }
 	std::string type() const { return mType; }
 	std::string type() const { return mType; }
+	std::string group() const { return mGroup; }
 	std::string formula() const { return mFormula; }
 	std::string formula() const { return mFormula; }
 	float formulaWeight() const { return mFormulaWeight; }
 	float formulaWeight() const { return mFormulaWeight; }
 	int formalCharge() const { return mFormalCharge; }
 	int formalCharge() const { return mFormalCharge; }
@@ -130,11 +131,12 @@ class Compound
 	friend class CCP4CompoundFactoryImpl;
 	friend class CCP4CompoundFactoryImpl;
 
 
 	Compound(cif::Datablock &db);
 	Compound(cif::Datablock &db);
-	Compound(cif::Datablock &db, const std::string &id, const std::string &name, const std::string &type);
+	Compound(cif::Datablock &db, const std::string &id, const std::string &name, const std::string &type, const std::string &group);
 
 
 	std::string mID;
 	std::string mID;
 	std::string mName;
 	std::string mName;
 	std::string mType;
 	std::string mType;
+	std::string mGroup;
 	std::string mFormula;
 	std::string mFormula;
 	float mFormulaWeight = 0;
 	float mFormulaWeight = 0;
 	int mFormalCharge = 0;
 	int mFormalCharge = 0;

src/Compound.cpp

@@ -127,6 +127,8 @@ Compound::Compound(cif::Datablock &db)
 
 
 	ba::replace_all(mName, "\n", "");
 	ba::replace_all(mName, "\n", "");
 
 
+	mGroup = "non-polymer";
+
 	auto &chemCompAtom = db["chem_comp_atom"];
 	auto &chemCompAtom = db["chem_comp_atom"];
 	for (auto row : chemCompAtom)
 	for (auto row : chemCompAtom)
 	{
 	{
@@ -150,10 +152,11 @@ Compound::Compound(cif::Datablock &db)
 	}
 	}
 }
 }
 
 
-Compound::Compound(cif::Datablock &db, const std::string &id, const std::string &name, const std::string &type)
+Compound::Compound(cif::Datablock &db, const std::string &id, const std::string &name, const std::string &type, const std::string &group)
 	: mID(id)
 	: mID(id)
 	, mName(name)
 	, mName(name)
 	, mType(type)
 	, mType(type)
+	, mGroup(group)
 {
 {
 	auto &chemCompAtom = db["chem_comp_atom"];
 	auto &chemCompAtom = db["chem_comp_atom"];
 	for (auto row : chemCompAtom)
 	for (auto row : chemCompAtom)
@@ -410,7 +413,7 @@ CompoundFactoryImpl::CompoundFactoryImpl(const std::filesystem::path &file, std:
 
 
 			auto &db = cifFile["comp_" + id];
 			auto &db = cifFile["comp_" + id];
 
 
-			mCompounds.push_back(new Compound(db, id, name, type));
+			mCompounds.push_back(new Compound(db, id, name, type, group));
 		}
 		}
 	}
 	}
 	else
 	else
@@ -616,7 +619,7 @@ Compound *CCP4CompoundFactoryImpl::create(const std::string &id)
 			else
 			else
 				type = "non-polymer";
 				type = "non-polymer";
 
 
-			mCompounds.push_back(new Compound(db, id, name, type));
+			mCompounds.push_back(new Compound(db, id, name, type, group));
 			result = mCompounds.back();
 			result = mCompounds.back();
 		}
 		}
 	}
 	}