Merge remote-tracking branch 'origin/develop' into develop-cif2fasta

changelog

+Version 6.0.1
+- Add formula weight to entity in pdb2cif
+- Change order of categories inside a datablock to match order in file
+- Change default order to write out categories in a file based on
+  parent/child relationship
+
 Version 6.0.0
 Version 6.0.0
 - Drop the use of CCP4's monomer library for compound information
 - Drop the use of CCP4's monomer library for compound information
 
 

docs/resources.rst

@@ -18,7 +18,7 @@ Loading Resources
 
 
 No matter where the resource is located, you should always use the single libcifpp API call :cpp:func:`cif::load_resource` to load them. This function returns a *std::istream* wrapped inside a *std::unique_ptr*. 
 No matter where the resource is located, you should always use the single libcifpp API call :cpp:func:`cif::load_resource` to load them. This function returns a *std::istream* wrapped inside a *std::unique_ptr*. 
 
 
-The order in which resources are search for is:
+The order in which resources are searched for is:
 
 
 * Use the resource that was defined by calling :cpp:func:`cif::add_file_resource`
 * Use the resource that was defined by calling :cpp:func:`cif::add_file_resource`
   for this name.
   for this name.

include/cif++/compound.hpp

@@ -168,14 +168,18 @@ class compound
 
 
   private:
   private:
 	friend class compound_factory_impl;
 	friend class compound_factory_impl;
+	friend class local_compound_factory_impl;
 
 
 	compound(cif::datablock &db);
 	compound(cif::datablock &db);
-	compound(cif::datablock &db, const std::string &id, const std::string &name, const std::string &type, const std::string &group);
+	compound(cif::datablock &db, int);
 
 
 	std::string m_id;
 	std::string m_id;
 	std::string m_name;
 	std::string m_name;
 	std::string m_type;
 	std::string m_type;
-	std::string m_group;
+	/// @cond
+	// m_group is no longer used
+	std::string __m_group;
+	/// @endcond
 	std::string m_formula;
 	std::string m_formula;
 	float m_formula_weight = 0;
 	float m_formula_weight = 0;
 	int m_formal_charge = 0;
 	int m_formal_charge = 0;
@@ -214,6 +218,20 @@ class compound_factory
 	/// Override any previously loaded dictionary with @a inDictFile
 	/// Override any previously loaded dictionary with @a inDictFile
 	void push_dictionary(const std::filesystem::path &inDictFile);
 	void push_dictionary(const std::filesystem::path &inDictFile);
 
 
+	/** @brief Override any previously loaded dictionary with the data in @a file
+	 *
+	 * @note experimental feature
+	 *
+	 * Load the file @a file as a source for compound information. This may
+	 * be e.g. a regular mmCIF file with extra files containing compound
+	 * information.
+	 *
+	 * Be carefull to remove the block again, best use @ref cif::compound_source
+	 * as a stack based object.
+	 */
+
+	void push_dictionary(const file &file);
+
 	/// Remove the last pushed dictionary
 	/// Remove the last pushed dictionary
 	void pop_dictionary();
 	void pop_dictionary();
 
 
@@ -251,4 +269,35 @@ class compound_factory
 	std::shared_ptr<compound_factory_impl> m_impl;
 	std::shared_ptr<compound_factory_impl> m_impl;
 };
 };
 
 
+// --------------------------------------------------------------------
+
+/**
+ * @brief Stack based source for compound info.
+ *
+ * Use this class to temporarily add a compound source to the
+ * compound_factory.
+ *
+ * @code{.cpp}
+ * cif::file f("1cbs-with-custom-rea.cif");
+ * cif::compound_source cs(f);
+ *
+ * auto &cf = cif::compound_factory::instance();
+ * auto rea_compound = cf.create("REA");
+ * @endcode
+ */
+
+class compound_source
+{
+  public:
+	compound_source(const cif::file &file)
+	{
+		cif::compound_factory::instance().push_dictionary(file);
+	}
+
+	~compound_source()
+	{
+		cif::compound_factory::instance().pop_dictionary();
+	}
+};
+
 } // namespace cif
 } // namespace cif

include/cif++/row.hpp

@@ -290,6 +290,13 @@ class row_handle
 		return operator[](get_column_ix(column)).template as<T>();
 		return operator[](get_column_ix(column)).template as<T>();
 	}
 	}
 
 
+	/// \brief Get the value of column @a column cast to type @a T
+	template <typename T>
+	T get(std::string_view column) const
+	{
+		return operator[](get_column_ix(column)).template as<T>();
+	}
+
 	/// \brief assign each of the columns named in @a values to their respective value
 	/// \brief assign each of the columns named in @a values to their respective value
 	void assign(const std::vector<item> &values)
 	void assign(const std::vector<item> &values)
 	{
 	{

src/compound.cpp

@@ -142,8 +142,6 @@ compound::compound(cif::datablock &db)
 	// The name should not contain newline characters since that triggers validation errors later on
 	// The name should not contain newline characters since that triggers validation errors later on
 	cif::replace_all(m_name, "\n", "");
 	cif::replace_all(m_name, "\n", "");
 
 
-	m_group = "non-polymer";
-
 	auto &chemCompAtom = db["chem_comp_atom"];
 	auto &chemCompAtom = db["chem_comp_atom"];
 	for (auto row : chemCompAtom)
 	for (auto row : chemCompAtom)
 	{
 	{
@@ -153,6 +151,9 @@ compound::compound(cif::datablock &db)
 			row.get("atom_id", "type_symbol", "charge", "pdbx_aromatic_flag", "pdbx_leaving_atom_flag", "pdbx_stereo_config",
 			row.get("atom_id", "type_symbol", "charge", "pdbx_aromatic_flag", "pdbx_leaving_atom_flag", "pdbx_stereo_config",
 				"model_Cartn_x", "model_Cartn_y", "model_Cartn_z");
 				"model_Cartn_x", "model_Cartn_y", "model_Cartn_z");
 		atom.type_symbol = atom_type_traits(type_symbol).type();
 		atom.type_symbol = atom_type_traits(type_symbol).type();
+		if (stereo_config.empty())
+			atom.stereo_config = stereo_config_type::N;
+		else
 		atom.stereo_config = parse_stereo_config_from_string(stereo_config);
 		atom.stereo_config = parse_stereo_config_from_string(stereo_config);
 		m_atoms.push_back(std::move(atom));
 		m_atoms.push_back(std::move(atom));
 	}
 	}
@@ -163,17 +164,28 @@ compound::compound(cif::datablock &db)
 		compound_bond bond;
 		compound_bond bond;
 		std::string valueOrder;
 		std::string valueOrder;
 		cif::tie(bond.atom_id[0], bond.atom_id[1], valueOrder, bond.aromatic, bond.stereo_config) = row.get("atom_id_1", "atom_id_2", "value_order", "pdbx_aromatic_flag", "pdbx_stereo_config");
 		cif::tie(bond.atom_id[0], bond.atom_id[1], valueOrder, bond.aromatic, bond.stereo_config) = row.get("atom_id_1", "atom_id_2", "value_order", "pdbx_aromatic_flag", "pdbx_stereo_config");
+		if (valueOrder.empty())
+			bond.type = bond_type::sing;
+		else
 		bond.type = parse_bond_type_from_string(valueOrder);
 		bond.type = parse_bond_type_from_string(valueOrder);
 		m_bonds.push_back(std::move(bond));
 		m_bonds.push_back(std::move(bond));
 	}
 	}
 }
 }
 
 
-compound::compound(cif::datablock &db, const std::string &id, const std::string &name, const std::string &type, const std::string &group)
-	: m_id(id)
-	, m_name(name)
-	, m_type(type)
-	, m_group(group)
+compound::compound(cif::datablock &db, int)
 {
 {
+	auto &chemComp = db["chem_comp"];
+
+	if (chemComp.size() != 1)
+		throw std::runtime_error("Invalid compound file, chem_comp should contain a single row");
+
+	cif::tie(m_id, m_name) =
+		chemComp.front().get("id", "name");
+	
+	cif::trim(m_name);
+
+	m_type = "NON-POLYMER";
+
 	auto &chemCompAtom = db["chem_comp_atom"];
 	auto &chemCompAtom = db["chem_comp_atom"];
 	for (auto row : chemCompAtom)
 	for (auto row : chemCompAtom)
 	{
 	{
@@ -184,7 +196,6 @@ compound::compound(cif::datablock &db, const std::string &id, const std::string
 		atom.type_symbol = atom_type_traits(type_symbol).type();
 		atom.type_symbol = atom_type_traits(type_symbol).type();
 
 
 		m_formal_charge += atom.charge;
 		m_formal_charge += atom.charge;
-		m_formula_weight += atom_type_traits(atom.type_symbol).weight();
 
 
 		m_atoms.push_back(std::move(atom));
 		m_atoms.push_back(std::move(atom));
 	}
 	}
@@ -209,11 +220,39 @@ compound::compound(cif::datablock &db, const std::string &id, const std::string
 		else
 		else
 		{
 		{
 			if (cif::VERBOSE > 0)
 			if (cif::VERBOSE > 0)
-				std::cerr << "Unimplemented chem_comp_bond.type " << btype << " in " << id << '\n';
+				std::cerr << "Unimplemented chem_comp_bond.type " << btype << " in " << db.name() << '\n';
 			bond.type = bond_type::sing;
 			bond.type = bond_type::sing;
 		}
 		}
 		m_bonds.push_back(std::move(bond));
 		m_bonds.push_back(std::move(bond));
 	}
 	}
+
+	// reconstruct a formula and weight
+
+	m_formula_weight = 0;
+
+	std::map<atom_type, int> f;
+	for (auto &atom : m_atoms)
+		f[atom.type_symbol] += 1;
+	
+	if (f.count(atom_type::C))
+	{
+		atom_type_traits att(atom_type::C);
+		m_formula += att.symbol() + std::to_string(f[atom_type::C]) + ' ';
+		m_formula_weight += att.weight() * f[atom_type::C];
+	}
+
+	for (const auto &[type, count] : f)
+	{
+		if (type == atom_type::C)
+			continue;
+
+		atom_type_traits att(type);
+		m_formula += att.symbol() + std::to_string(count) + ' ';
+		m_formula_weight += att.weight() * count;
+	}
+	
+	if (not m_formula.empty())
+		m_formula.pop_back();
 }
 }
 
 
 compound_atom compound::get_atom_by_atom_id(const std::string &atom_id) const
 compound_atom compound::get_atom_by_atom_id(const std::string &atom_id) const
@@ -260,13 +299,12 @@ float compound::bond_length(const std::string &atomId_1, const std::string &atom
 		auto a = get_atom_by_atom_id(atomId_1);
 		auto a = get_atom_by_atom_id(atomId_1);
 		auto b = get_atom_by_atom_id(atomId_2);
 		auto b = get_atom_by_atom_id(atomId_2);
 
 
-		result = distance(point{a.x, a.y, a.z}, point{b.x, b.y, b.z});
+		result = distance(point{ a.x, a.y, a.z }, point{ b.x, b.y, b.z });
 	}
 	}
 
 
 	return result;
 	return result;
 }
 }
 
 
-
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------
 // known amino acids and bases
 // known amino acids and bases
 
 
@@ -316,7 +354,7 @@ class compound_factory_impl : public std::enable_shared_from_this<compound_facto
 	compound_factory_impl();
 	compound_factory_impl();
 	compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next);
 	compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next);
 
 
-	~compound_factory_impl()
+	virtual ~compound_factory_impl()
 	{
 	{
 		for (auto c : m_compounds)
 		for (auto c : m_compounds)
 			delete c;
 			delete c;
@@ -378,8 +416,10 @@ class compound_factory_impl : public std::enable_shared_from_this<compound_facto
 			m_next->describe(os);
 			m_next->describe(os);
 	}
 	}
 
 
-  private:
-	compound *create(const std::string &id);
+  protected:
+	compound_factory_impl(std::shared_ptr<compound_factory_impl> next);
+
+	virtual compound *create(const std::string &id);
 
 
 	std::shared_timed_mutex mMutex;
 	std::shared_timed_mutex mMutex;
 
 
@@ -395,10 +435,15 @@ compound_factory_impl::compound_factory_impl()
 {
 {
 }
 }
 
 
+compound_factory_impl::compound_factory_impl(std::shared_ptr<compound_factory_impl> next)
+	: m_next(next)
+{
+}
+
 compound_factory_impl::compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next)
 compound_factory_impl::compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next)
-	: m_file(file)
-	, m_next(next)
+	: compound_factory_impl(next)
 {
 {
+	m_file = file;
 }
 }
 
 
 compound *compound_factory_impl::create(const std::string &id)
 compound *compound_factory_impl::create(const std::string &id)
@@ -476,6 +521,45 @@ compound *compound_factory_impl::create(const std::string &id)
 
 
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------
 
 
+class local_compound_factory_impl : public compound_factory_impl
+{
+  public:
+	local_compound_factory_impl(const cif::file &file, std::shared_ptr<compound_factory_impl> next)
+		: compound_factory_impl(next)
+		, m_local_file(file)
+	{
+	}
+
+	compound *create(const std::string &id) override;
+
+  private:
+	const cif::file &m_local_file;
+};
+
+compound *local_compound_factory_impl::create(const std::string &id)
+{
+	compound *result = nullptr;
+
+	for (auto &db : m_local_file)
+	{
+		if (db.name() == "comp_" + id)
+		{
+			cif::datablock db_copy(db);
+
+			result = new compound(db_copy, 1);
+
+			std::shared_lock lock(mMutex);
+			m_compounds.push_back(result);
+
+			break;
+		}
+	}
+
+	return result;
+}
+
+// --------------------------------------------------------------------
+
 std::unique_ptr<compound_factory> compound_factory::s_instance;
 std::unique_ptr<compound_factory> compound_factory::s_instance;
 thread_local std::unique_ptr<compound_factory> compound_factory::tl_instance;
 thread_local std::unique_ptr<compound_factory> compound_factory::tl_instance;
 bool compound_factory::s_use_thread_local_instance;
 bool compound_factory::s_use_thread_local_instance;
@@ -553,6 +637,18 @@ void compound_factory::push_dictionary(const fs::path &inDictFile)
 	}
 	}
 }
 }
 
 
+void compound_factory::push_dictionary(const cif::file &inDictFile)
+{
+	try
+	{
+		m_impl.reset(new local_compound_factory_impl(inDictFile, m_impl));
+	}
+	catch (const std::exception &)
+	{
+		std::throw_with_nested(std::runtime_error("Error loading dictionary from local mmCIF file"));
+	}
+}
+
 void compound_factory::pop_dictionary()
 void compound_factory::pop_dictionary()
 {
 {
 	if (m_impl)
 	if (m_impl)
@@ -584,7 +680,8 @@ void compound_factory::report_missing_compound(const std::string &compound_id)
 	{
 	{
 		using namespace cif::colour;
 		using namespace cif::colour;
 
 
-		std::clog << "\n" << cif::coloured("Configuration error:", white, red) << "\n\n"
+		std::clog << "\n"
+				  << cif::coloured("Configuration error:", white, red) << "\n\n"
 				  << "The attempt to retrieve compound information for " << std::quoted(compound_id) << " failed.\n\n"
 				  << "The attempt to retrieve compound information for " << std::quoted(compound_id) << " failed.\n\n"
 				  << "This information is searched for in a CCD file called components.cif or\n"
 				  << "This information is searched for in a CCD file called components.cif or\n"
 				  << "components.cif.gz which should be located in one of the following directories:\n\n";
 				  << "components.cif.gz which should be located in one of the following directories:\n\n";
@@ -601,7 +698,7 @@ void compound_factory::report_missing_compound(const std::string &compound_id)
 				  << "update=true\n\n"
 				  << "update=true\n\n"
 				  << "If you do not have a working cron script, you can manually update the files\n"
 				  << "If you do not have a working cron script, you can manually update the files\n"
 				  << "in /var/cache/libcifpp using the following commands:\n\n"
 				  << "in /var/cache/libcifpp using the following commands:\n\n"
-				  << "curl -o " << CACHE_DIR << "/components.cif https://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz\n" 
+				  << "curl -o " << CACHE_DIR << "/components.cif https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz\n"
 				  << "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz\n"
 				  << "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz\n"
 				  << "curl -o " << CACHE_DIR << "/mmcif_ma.dic https://github.com/ihmwg/ModelCIF/raw/master/dist/mmcif_ma.dic\n\n";
 				  << "curl -o " << CACHE_DIR << "/mmcif_ma.dic https://github.com/ihmwg/ModelCIF/raw/master/dist/mmcif_ma.dic\n\n";
 #endif
 #endif

src/datablock.cpp

@@ -158,11 +158,12 @@ std::tuple<datablock::iterator, bool> datablock::emplace(std::string_view name)
 
 
 	if (is_new)
 	if (is_new)
 	{
 	{
-		auto &c = emplace_front(name);
+		auto &c = emplace_back(name);
 		c.set_validator(m_validator, *this);
 		c.set_validator(m_validator, *this);
 	}
 	}
 
 
-	return std::make_tuple(begin(), is_new);
+	assert(end() != begin());
+	return std::make_tuple(std::prev(end()), is_new);
 }
 }
 
 
 std::vector<std::string> datablock::get_tag_order() const
 std::vector<std::string> datablock::get_tag_order() const
@@ -171,14 +172,16 @@ std::vector<std::string> datablock::get_tag_order() const
 
 
 	// for entry and audit_conform on top
 	// for entry and audit_conform on top
 
 
-	auto ci = find_if(begin(), end(), [](const category &cat) { return cat.name() == "entry"; });
+	auto ci = find_if(begin(), end(), [](const category &cat)
+		{ return cat.name() == "entry"; });
 	if (ci != end())
 	if (ci != end())
 	{
 	{
 		auto cto = ci->get_tag_order();
 		auto cto = ci->get_tag_order();
 		result.insert(result.end(), cto.begin(), cto.end());
 		result.insert(result.end(), cto.begin(), cto.end());
 	}
 	}
 
 
-	ci = find_if(begin(), end(), [](const category &cat) { return cat.name() == "audit_conform"; });
+	ci = find_if(begin(), end(), [](const category &cat)
+		{ return cat.name() == "audit_conform"; });
 	if (ci != end())
 	if (ci != end())
 	{
 	{
 		auto cto = ci->get_tag_order();
 		auto cto = ci->get_tag_order();
@@ -196,11 +199,107 @@ std::vector<std::string> datablock::get_tag_order() const
 	return result;
 	return result;
 }
 }
 
 
+namespace
+{
+	using elem_t = std::tuple<std::string, int, bool>;
+	using cat_order_t = std::vector<elem_t>;
+	using iter_t = cat_order_t::iterator;
+
+	constexpr inline int get_count(iter_t i)
+	{
+		return std::get<1>(*i);
+	}
+
+	constexpr inline bool is_on_stack(iter_t i)
+	{
+		return std::get<2>(*i);
+	}
+
+	void calculate_cat_order(cat_order_t &cat_order, iter_t i, const validator &validator)
+	{
+		if (i == cat_order.end() or get_count(i) >= 0)
+			return;
+		
+		auto &&[cat, count, on_stack] = *i;
+
+		on_stack = true;
+
+		int parent_count = 0;
+
+		for (auto link : validator.get_links_for_child(cat))
+		{
+			auto ei = std::find_if(cat_order.begin(), cat_order.end(), [parent = link->m_parent_category](elem_t &a)
+				{ return std::get<0>(a) == parent; });
+
+			if (ei == cat_order.end())
+				continue;
+			
+			if (not is_on_stack(ei))
+				calculate_cat_order(cat_order, ei, validator);
+
+			parent_count += get_count(ei);
+		}
+
+		count = parent_count + 1;
+	}
+}
+
 void datablock::write(std::ostream &os) const
 void datablock::write(std::ostream &os) const
 {
 {
 	os << "data_" << m_name << '\n'
 	os << "data_" << m_name << '\n'
 	   << "# \n";
 	   << "# \n";
 
 
+	if (m_validator and size() > 0)
+	{
+		// If the dictionary declares an audit_conform category, put it in,
+		// but only if it does not exist already!
+		if (get("audit_conform") == nullptr and m_validator->get_validator_for_category("audit_conform") != nullptr)
+		{
+			category auditConform("audit_conform");
+			auditConform.emplace({ { "dict_name", m_validator->name() },
+				{ "dict_version", m_validator->version() } });
+			auditConform.write(os);
+		}
+
+		// base order on parent child relationships, parents first
+
+		cat_order_t cat_order;
+
+		for (auto &cat : *this)
+			cat_order.emplace_back(cat.name(), -1, false);
+
+		for (auto i = cat_order.begin(); i != cat_order.end(); ++i)
+			calculate_cat_order(cat_order, i, *m_validator);
+
+		std::sort(cat_order.begin(), cat_order.end(), [](const elem_t &a, const elem_t &b)
+			{
+			const auto &[cat_a, count_a, on_stack_a] = a;
+			const auto &[cat_b, count_b, on_stack_b] = b;
+
+			int d = 0;
+
+			if (cat_a == "audit_conform")
+				d = -1;
+			else if (cat_b == "audit_conform")
+				d = 1;
+			else if (cat_a == "entry")
+				d = -1;
+			else if (cat_b == "entry")
+				d = 1;
+			else
+			{
+				d = std::get<1>(a) - std::get<1>(b);
+				if (d == 0)
+					d = cat_b.compare(cat_a);
+			}
+
+			return d < 0; });
+
+		for (auto &&[cat, count, on_stack] : cat_order)
+			get(cat)->write(os);
+	}
+	else
+	{
 		// mmcif support, sort of. First write the 'entry' Category
 		// mmcif support, sort of. First write the 'entry' Category
 		// and if it exists, _AND_ we have a Validator, write out the
 		// and if it exists, _AND_ we have a Validator, write out the
 		// audit_conform record.
 		// audit_conform record.
@@ -219,20 +318,13 @@ void datablock::write(std::ostream &os) const
 		// but only if it does not exist already!
 		// but only if it does not exist already!
 		if (get("audit_conform"))
 		if (get("audit_conform"))
 			get("audit_conform")->write(os);
 			get("audit_conform")->write(os);
-	else if (m_validator != nullptr and m_validator->get_validator_for_category("audit_conform") != nullptr)
-	{
-		category auditConform("audit_conform");
-		auditConform.emplace({
-			{"dict_name", m_validator->name()},
-			{"dict_version", m_validator->version()}});
-		auditConform.write(os);
-	}
 
 
 		for (auto &cat : *this)
 		for (auto &cat : *this)
 		{
 		{
 			if (cat.name() != "entry" and cat.name() != "audit_conform")
 			if (cat.name() != "entry" and cat.name() != "audit_conform")
 				cat.write(os);
 				cat.write(os);
 		}
 		}
+	}
 }
 }
 
 
 void datablock::write(std::ostream &os, const std::vector<std::string> &tag_order)
 void datablock::write(std::ostream &os, const std::vector<std::string> &tag_order)
@@ -337,7 +429,7 @@ bool datablock::operator==(const datablock &rhs) const
 			++catA_i;
 			++catA_i;
 		else
 		else
 		{
 		{
-			if (not (*dbA.get(*catA_i) == *dbB.get(*catB_i)))
+			if (not(*dbA.get(*catA_i) == *dbB.get(*catB_i)))
 				return false;
 				return false;
 			++catA_i;
 			++catA_i;
 			++catB_i;
 			++catB_i;
@@ -347,4 +439,4 @@ bool datablock::operator==(const datablock &rhs) const
 	return true;
 	return true;
 }
 }
 
 
-} // namespace cif::cif
+} // namespace cif
\ No newline at end of file

src/file.cpp

@@ -173,11 +173,12 @@ std::tuple<file::iterator, bool> file::emplace(std::string_view name)
 
 
 	if (is_new)
 	if (is_new)
 	{
 	{
-		auto &db = emplace_front(name);
+		auto &db = emplace_back(name);
 		db.set_validator(m_validator);
 		db.set_validator(m_validator);
 	}
 	}
 
 
-	return std::make_tuple(begin(), is_new);
+	assert(begin() != end());
+	return std::make_tuple(std::prev(end()), is_new);
 }
 }
 
 
 void file::load(const std::filesystem::path &p)
 void file::load(const std::filesystem::path &p)

src/pdb/pdb2cif.cpp

@@ -4511,6 +4511,47 @@ void PDBFileParser::ConstructEntities()
 			}
 			}
 		}
 		}
 	}
 	}
+
+	// Finish by calculating the formula_weight for each entity
+	for (auto entity : *getCategory("entity"))
+	{
+		auto entity_id = entity["id"].as<std::string>();
+		float formula_weight = 0;
+
+		if (entity["type"] == "polymer")
+		{
+			int n = 0;
+
+			for (std::string comp_id : getCategory("pdbx_poly_seq_scheme")->find<std::string>(cif::key("entity_id") == entity_id, "mon_id"))
+			{
+				auto compound = cif::compound_factory::instance().create(comp_id);
+				assert(compound);
+				if (not compound)
+					throw std::runtime_error("missing information for compound " + comp_id);
+				formula_weight += compound->formula_weight();
+				++n;
+			}
+
+			formula_weight -= (n - 1) * 18.015;
+		}
+		else if (entity["type"] == "water")
+			formula_weight = 18.015;
+		else
+		{
+			auto comp_id = getCategory("pdbx_nonpoly_scheme")->find_first<std::optional<std::string>>(cif::key("entity_id") == entity_id, "mon_id");
+			if (comp_id.has_value())
+			{
+				auto compound = cif::compound_factory::instance().create(*comp_id);
+				assert(compound);
+				if (not compound)
+					throw std::runtime_error("missing information for compound " + *comp_id);
+				formula_weight = compound->formula_weight();
+			}
+		}
+
+		if (formula_weight > 0)
+			entity["formula_weight"] = formula_weight;
+	}
 }
 }
 
 
 void PDBFileParser::ConstructSugarTrees(int &asymNr)
 void PDBFileParser::ConstructSugarTrees(int &asymNr)

test/unit-v2-test.cpp

@@ -3468,3 +3468,22 @@ TEST_CASE("compound_not_found_test_1")
 	auto cmp = cif::compound_factory::instance().create("&&&");
 	auto cmp = cif::compound_factory::instance().create("&&&");
 	REQUIRE(cmp == nullptr);
 	REQUIRE(cmp == nullptr);
 }
 }
+
+// --------------------------------------------------------------------
+// PDB2CIF tests
+
+TEST_CASE("pdb2cif_formula_weight")
+{
+	cif::compound_factory::instance().push_dictionary(gTestDir / "REA.cif");
+
+	cif::file a = cif::pdb::read(gTestDir / "pdb1cbs.ent.gz");
+	
+	auto fw = a.front()["entity"].find1<float>(cif::key("id") == 1, "formula_weight");
+	CHECK(std::abs(fw - 15581.802f) < 0.1f);
+
+	fw = a.front()["entity"].find1<float>(cif::key("id") == 2, "formula_weight");
+	CHECK(fw == 300.435f);
+
+	fw = a.front()["entity"].find1<float>(cif::key("id") == 3, "formula_weight");
+	CHECK(fw == 18.015f);
+}
\ No newline at end of file