missing methods

include/cif++/model.hpp

@@ -82,7 +82,7 @@ class atom
 
 		// bool getAnisoU(float anisou[6]) const;
 
-		int charge() const;
+		int get_charge() const;
 
 		void moveTo(const point &p)
 		{
@@ -304,7 +304,7 @@ class atom
 
 	// const compound &compound() const;
 	// bool is_water() const { return impl().mCompID == "HOH" or impl().mCompID == "H2O" or impl().mCompID == "WAT"; }
-	int get_charge() const;
+	int get_charge() const { return impl().get_charge(); }
 
 	// float uIso() const;
 	// bool getAnisoU(float anisou[6]) const { return impl().getAnisoU(anisou); }

src/model.cpp

@@ -90,20 +90,20 @@ void atom::atom_impl::prefetch()
 // 	return result;
 // }
 
-// int atom::atom_impl::charge() const
-// {
-// 	auto formalCharge = mRow["pdbx_formal_charge"].as<std::optional<int>>();
+int atom::atom_impl::get_charge() const
+{
+	auto formalCharge = m_row["pdbx_formal_charge"].as<std::optional<int>>();
 
-// 	if (not formalCharge.has_value())
-// 	{
-// 		auto c = compound();
+	if (not formalCharge.has_value())
+	{
+		auto c = cif::compound_factory::instance().create(get_property("label_comp_id"));
 
-// 		if (c != nullptr and c->atoms().size() == 1)
-// 			formalCharge = c->atoms().front().charge;
-// 	}
+		if (c != nullptr and c->atoms().size() == 1)
+			formalCharge = c->atoms().front().charge;
+	}
 
-// 	return formalCharge.value_or(0);
-// }
+	return formalCharge.value_or(0);
+}
 
 // const Compound *atom::atom_impl::compound() const
 // {
@@ -196,11 +196,6 @@ void atom::atom_impl::prefetch()
 // 	return *result;
 // }
 
-// int atom::charge() const
-// {
-// 	return impl().charge();
-// }
-
 // float atom::occupancy() const
 // {
 // 	return get_property<float>("occupancy");