Merge branch 'develop' into trunk

CMakeLists.txt

@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16)
 # set the project name
 project(
 	libcifpp
-	VERSION 7.0.0
+	VERSION 7.0.1
 	LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
@@ -304,34 +304,45 @@ set(project_sources
 )
 
 set(project_headers
-	${PROJECT_SOURCE_DIR}/include/cif++.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/utilities.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/item.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/datablock.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/file.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/validate.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/iterator.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/parser.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/forward_decl.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/dictionary_parser.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/condition.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/category.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/row.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/atom_type.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/compound.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/point.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/symmetry.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/model.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/cif2pdb.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/io.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/pdb2cif.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/tls.hpp)
-
-add_library(cifpp ${project_sources} ${project_headers}
-	${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp)
+	include/cif++.hpp
+	include/cif++/utilities.hpp
+	include/cif++/item.hpp
+	include/cif++/datablock.hpp
+	include/cif++/file.hpp
+	include/cif++/validate.hpp
+	include/cif++/iterator.hpp
+	include/cif++/parser.hpp
+	include/cif++/forward_decl.hpp
+	include/cif++/dictionary_parser.hpp
+	include/cif++/condition.hpp
+	include/cif++/category.hpp
+	include/cif++/row.hpp
+	include/cif++/atom_type.hpp
+	include/cif++/compound.hpp
+	include/cif++/point.hpp
+	include/cif++/symmetry.hpp
+	include/cif++/model.hpp
+	include/cif++/pdb.hpp
+	include/cif++/pdb/cif2pdb.hpp
+	include/cif++/pdb/io.hpp
+	include/cif++/pdb/pdb2cif.hpp
+	include/cif++/pdb/tls.hpp)
+
+add_library(cifpp STATIC)
 add_library(cifpp::cifpp ALIAS cifpp)
 
+target_sources(cifpp
+	PRIVATE ${project_sources}
+	${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
+	PUBLIC
+	FILE_SET cifpp_headers TYPE HEADERS
+	BASE_DIRS ${CMAKE_CURRENT_SOURCE_DIR}/include
+	FILES ${project_headers}
+)
+
+# The code now really requires C++20
+target_compile_features(cifpp PUBLIC cxx_std_20)
+
 set(CMAKE_DEBUG_POSTFIX d)
 set_target_properties(cifpp PROPERTIES DEBUG_POSTFIX "d")
 
@@ -452,14 +463,9 @@ else()
 endif()
 
 # Install rules
-install(
-	TARGETS cifpp
-	EXPORT cifpp-targets
-	ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
-	LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
-	RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
-	INCLUDES
-	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+install(TARGETS cifpp
+	EXPORT cifpp
+	FILE_SET cifpp_headers DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 
 if(MSVC AND BUILD_SHARED_LIBS)
 	install(
@@ -479,31 +485,20 @@ if(OLD_CONFIG_FILES)
 	install(CODE "file(REMOVE ${OLD_CONFIG_FILES})")
 endif()
 
-install(
-	EXPORT cifpp-targets
-	FILE "cifpp-targets.cmake"
+install(EXPORT cifpp
 	NAMESPACE cifpp::
-	DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp)
-
-install(
-	DIRECTORY include/cif++
-	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-	COMPONENT Devel)
-
-install(
-	FILES include/cif++.hpp
-	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-	COMPONENT Devel)
+	FILE "cifpp-targets.cmake"
+	DESTINATION lib/cmake/cifpp)
 
-if(CIFPP_DATA_DIR)
+if(CIFPP_DATA_DIR AND CIFPP_DOWNLOAD_CCD)
 	install(
 		FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
 		${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
 		${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
 		DESTINATION ${CIFPP_DATA_DIR})
 endif()
 
-if(CIFPP_CACHE_DIR)
+if(CIFPP_CACHE_DIR AND CIFPP_DOWNLOAD_CCD)
 	install(
 		FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
 		${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
@@ -515,14 +510,13 @@ set(CONFIG_TEMPLATE_FILE ${PROJECT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
 
 configure_package_config_file(
 	${CONFIG_TEMPLATE_FILE} ${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake
-	INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
+	INSTALL_DESTINATION lib/cmake/cifpp
 	PATH_VARS CIFPP_DATA_DIR)
 
 install(
 	FILES "${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake"
 	"${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config-version.cmake"
-	DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
-	COMPONENT Devel)
+	DESTINATION lib/cmake/cifpp)
 
 set_target_properties(
 	cifpp

changelog

@@ -1,3 +1,9 @@
+Version 7.0.1
+- Various reconstruction fixes
+- category order in output fixed
+- better implementation of constructors for file, datablock and category
+- small optimisation in iterator
+
 Version 7.0.0
 - Renaming many methods and parameters to be more
   consistent with the mmCIF dictionaries.

include/cif++/category.hpp

@@ -141,31 +141,39 @@ class category
 
 	/// \endcond
 
-	category() = default;                     ///< Default constructor
-	category(std::string_view name);          ///< Constructor taking a \a name
-	category(const category &rhs);            ///< Copy constructor
-	category(category &&rhs);                 ///< Move constructor
-	category &operator=(const category &rhs); ///< Copy assignement operator
-	category &operator=(category &&rhs);      ///< Move assignement operator
+	category() = default;            ///< Default constructor
+	category(std::string_view name); ///< Constructor taking a \a name
+	category(const category &rhs);   ///< Copy constructor
+
+	category(category &&rhs) noexcept ///< Move constructor
+	{
+		swap(*this, rhs);
+	}
+
+	category &operator=(category rhs) ///< assignement operator
+	{
+		swap(*this, rhs);
+		return *this;
+	}
 
 	/// @brief Destructor
 	/// @note Please note that the destructor is not virtual. It is assumed that
 	/// you will not derive from this class.
 	~category();
 
+	friend void swap(category &a, category &b) noexcept;
+
 	// --------------------------------------------------------------------
 
 	const std::string &name() const { return m_name; } ///< Returns the name of the category
 
-	[[deprecated("use key_items instead")]]
-	iset key_fields() const;                           ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category
+	[[deprecated("use key_items instead")]] iset key_fields() const; ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category
 
-	iset key_items() const;                           ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category
+	iset key_items() const; ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category
 
-	[[deprecated("use key_item_indices instead")]]
-	std::set<uint16_t> key_field_indices() const;      ///< Returns a set of indices for the key items.
+	[[deprecated("use key_item_indices instead")]] std::set<uint16_t> key_field_indices() const; ///< Returns a set of indices for the key items.
 
-	std::set<uint16_t> key_item_indices() const;      ///< Returns a set of indices for the key items.
+	std::set<uint16_t> key_item_indices() const; ///< Returns a set of indices for the key items.
 
 	/// @brief Set the validator for this category to @a v
 	/// @param v The category_validator to assign. A nullptr value is allowed.
@@ -1010,66 +1018,60 @@ class category
 
 	void update_value(const std::vector<row_handle> &rows, std::string_view item_name, std::string_view value)
 	{
-		update_value(rows, item_name, [value](std::string_view) { return value; });
+		update_value(rows, item_name, [value](std::string_view)
+			{ return value; });
 	}
 
 	// --------------------------------------------------------------------
 	// Naming used to be very inconsistent. For backward compatibility,
 	// the old function names are here as deprecated variants.
 
 	/// \brief Return the index number for \a column_name
-	[[deprecated("Use get_item_ix instead")]]
-	uint16_t get_column_ix(std::string_view column_name) const
+	[[deprecated("Use get_item_ix instead")]] uint16_t get_column_ix(std::string_view column_name) const
 	{
 		return get_item_ix(column_name);
 	}
 
 	/// @brief Return the name for column with index @a ix
 	/// @param ix The index number
 	/// @return The name of the column
-	[[deprecated("use get_item_name instead")]]
-	std::string_view get_column_name(uint16_t ix) const
+	[[deprecated("use get_item_name instead")]] std::string_view get_column_name(uint16_t ix) const
 	{
 		return get_item_name(ix);
 	}
 
 	/// @brief Make sure a item with name @a item_name is known and return its index number
 	/// @param item_name The name of the item
 	/// @return The index number of the item
-	[[deprecated("use add_item instead")]]
-	uint16_t add_column(std::string_view item_name)
+	[[deprecated("use add_item instead")]] uint16_t add_column(std::string_view item_name)
 	{
 		return add_item(item_name);
 	}
 
 	/** @brief Remove column name @a colum_name
 	 * @param column_name The column to be removed
 	 */
-	[[deprecated("use remove_item instead")]]
-	void remove_column(std::string_view column_name)
+	[[deprecated("use remove_item instead")]] void remove_column(std::string_view column_name)
 	{
 		remove_item(column_name);
 	}
 
 	/** @brief Rename column @a from_name to @a to_name */
-	[[deprecated("use rename_item instead")]]
-	void rename_column(std::string_view from_name, std::string_view to_name)
+	[[deprecated("use rename_item instead")]] void rename_column(std::string_view from_name, std::string_view to_name)
 	{
 		rename_item(from_name, to_name);
 	}
 
 	/// @brief Return whether a column with name @a name exists in this category
 	/// @param name The name of the column
 	/// @return True if the column exists
-	[[deprecated("use has_item instead")]]
-	bool has_column(std::string_view name) const
+	[[deprecated("use has_item instead")]] bool has_column(std::string_view name) const
 	{
 		return has_item(name);
 	}
 
 	/// @brief Return the cif::iset of columns in this category
-	[[deprecated("use get_items instead")]]
-	iset get_columns() const
+	[[deprecated("use get_items instead")]] iset get_columns() const
 	{
 		return get_items();
 	}
@@ -1125,7 +1127,7 @@ class category
 			{
 				item_validator = m_cat_validator->get_validator_for_item(item_name);
 				if (item_validator == nullptr)
-					m_validator->report_error( validation_error::item_not_allowed_in_category, m_name, item_name, false);
+					m_validator->report_error(validation_error::item_not_allowed_in_category, m_name, item_name, false);
 			}
 
 			m_items.emplace_back(item_name, item_validator);
@@ -1169,8 +1171,7 @@ class category
 
 	/// This function returns effectively the list of fully qualified item
 	/// names, that is category_name + '.' + item_name for each item
-	[[deprecated("use get_item_order instead")]]
-	std::vector<std::string> get_tag_order() const
+	[[deprecated("use get_item_order instead")]] std::vector<std::string> get_tag_order() const
 	{
 		return get_item_order();
 	}

include/cif++/datablock.hpp

@@ -61,12 +61,26 @@ class datablock : public std::list<category>
 
 	/** @cond */
 	datablock(const datablock &);
-	datablock(datablock &&) = default;
 
-	datablock &operator=(const datablock &);
-	datablock &operator=(datablock &&) = default;
+	datablock(datablock &&db) noexcept
+	{
+		swap_(*this, db);
+	}
+
+	datablock &operator=(datablock db)
+	{
+		swap_(*this, db);
+		return *this;
+	}
 	/** @endcond */
 
+	friend void swap_(datablock &a, datablock &b) noexcept
+	{
+		std::swap(a.m_name, b.m_name);
+		std::swap(a.m_validator, b.m_validator);
+		std::swap(static_cast<std::list<category>&>(a), static_cast<std::list<category>&>(b));
+	}
+
 	// --------------------------------------------------------------------
 
 	/**

include/cif++/file.hpp

@@ -100,10 +100,22 @@ class file : public std::list<datablock>
 	}
 
 	/** @cond */
-	file(const file &) = default;
-	file(file &&) = default;
-	file &operator=(const file &) = default;
-	file &operator=(file &&) = default;
+	file(const file &rhs)
+		: std::list<datablock>(rhs)
+	{
+	}
+
+	file(file &&rhs)
+	{
+		this->swap(rhs);
+	}
+
+	file &operator=(file f)
+	{
+		this->swap(f);
+		return *this;
+	}
+
 	/** @endcond */
 
 	/**

include/cif++/item.hpp

@@ -288,19 +288,16 @@ struct item_value
 	}
 
 	/** @cond */
-	item_value(item_value &&rhs)
+	item_value(item_value &&rhs) noexcept
 		: m_length(std::exchange(rhs.m_length, 0))
 		, m_storage(std::exchange(rhs.m_storage, 0))
 	{
 	}
 
-	item_value &operator=(item_value &&rhs)
+	item_value &operator=(item_value &&rhs) noexcept
 	{
-		if (this != &rhs)
-		{
-			m_length = std::exchange(rhs.m_length, m_length);
-			m_storage = std::exchange(rhs.m_storage, m_storage);
-		}
+		std::swap(m_length, rhs.m_length);
+		std::swap(m_storage, rhs.m_storage);
 		return *this;
 	}