update for WIN32

version bump

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.16)
 
 # set the project name
-project(libcifpp VERSION 5.2.2 LANGUAGES CXX)
+project(libcifpp VERSION 5.2.3 LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 
@@ -61,8 +61,12 @@ set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS ON)
 option(BUILD_FOR_CCP4 "Build a version to be installed in CCP4" OFF)
 
 # Building shared libraries?
-cmake_policy(SET CMP0127 NEW)
-cmake_dependent_option(BUILD_SHARED_LIBS "Build a shared library instead of a static one" OFF "NOT (BUILD_FOR_CCP4 AND WIN32)" ON)
+if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.22)
+	cmake_policy(SET CMP0127 NEW)
+	cmake_dependent_option(BUILD_SHARED_LIBS "Build a shared library instead of a static one" OFF "NOT (BUILD_FOR_CCP4 AND WIN32)" ON)
+else()
+	option(BUILD_SHARED_LIBS "Build a shared library instead of a static one" OFF)
+endif()
 
 # Lots of code depend on the availability of the components.cif file
 option(CIFPP_DOWNLOAD_CCD "Download the CCD file components.cif during installation" ON)
@@ -121,7 +125,8 @@ endif()
 
 if(MSVC)
     # make msvc standards compliant...
-    add_compile_options(/permissive-)
+    add_compile_options(/permissive- /bigobj)
+	add_link_options(/NODEFAULTLIB:library)
 
 	if(BUILD_SHARED_LIBS)
 		set(CMAKE_MSVC_RUNTIME_LIBRARY "MultiThreaded$<$<CONFIG:Debug>:Debug>DLL")
@@ -293,11 +298,11 @@ set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON)
 
 target_include_directories(cifpp
 	PUBLIC
-	"$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include;${PROJECT_BINARY_DIR};${EIGEN3_INCLUDE_DIR}>"
+	"$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include;${PROJECT_BINARY_DIR}>"
 	"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
 )
 
-target_link_libraries(cifpp PUBLIC Threads::Threads ZLIB::ZLIB ${CIFPP_REQUIRED_LIBRARIES})
+target_link_libraries(cifpp PUBLIC Threads::Threads ZLIB::ZLIB ${CIFPP_REQUIRED_LIBRARIES} PRIVATE Eigen3::Eigen)
 
 if(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
 	target_link_options(cifpp PRIVATE -undefined dynamic_lookup)
@@ -340,7 +345,7 @@ install(TARGETS cifpp
 
 if(MSVC AND BUILD_SHARED_LIBS)
 	install(
-		FILES $<TARGET_PDB_FILE:${PROJECT_NAME}>
+		FILES $<TARGET_PDB_FILE:cifpp>
 		DESTINATION ${CMAKE_INSTALL_LIBDIR}
 		OPTIONAL)
 endif()

changelog

@@ -1,3 +1,8 @@
+Version 5.2.3
+- New constructors for cif::item, one taking std::optional values
+  and another taking only a name resulting in a value '.' (i.e. inapplicable).
+- added cif::cell::get_volume
+
 Version 5.2.2
 - Remove dependency on Eigen3 for users of libcifpp
 - Fix typos in documentation

cmake/VersionString.cmake

@@ -237,7 +237,11 @@ function(write_version_header dir)
 
 		if(res EQUAL 0)
 			set(REVISION_STRING "${out}")
+		else()
+			message(STATUS "Git hash not found, does this project has a 'build' tag?")
 		endif()
+	else()
+		message(STATUS "Git hash not found")
 	endif()
 
 	# Check the revision string, if it matches we fill in the required info

cmake/revision.hpp.in

@@ -29,7 +29,7 @@ class version_info_base
 		{
 			for (auto lib = registered_libraries(); lib != nullptr; lib = lib->m_next)
 			{
-				os << '-' << std::endl;
+				os << "-\n";
 				lib->write(os, verbose);
 			}
 		}
@@ -55,15 +55,15 @@ class version_info_base
 
 	void write(std::ostream &os, bool verbose)
 	{
-		os << m_name << " version " << m_version << std::endl;
+		os << m_name << " version " << m_version << '\n';
 
 		if (verbose)
 		{
 			if (m_build_number != 0)
 			{
-				os << "build: " << m_build_number << ' ' << m_revision_date << std::endl;
+				os << "build: " << m_build_number << ' ' << m_revision_date << '\n';
 				if (m_git_tag[0] != 0)
-					os << "git tag: " << m_git_tag << std::endl;
+					os << "git tag: " << m_git_tag << '\n';
 			}
 		}
 	}
@@ -100,25 +100,8 @@ class version_info : public version_info_base
 		: version_info_base(name, version, build_number, git_tag, revision_date, is_main)
 	{
 	}
-
-	struct register_object
-	{
-		register_object()
-		{
-			static implementation_type s_instance;
-		}
-	};
-
-	template <register_object &>
-	struct reference_object;
-
-	static register_object s_registered_object;
-	static reference_object<s_registered_object> s_referenced_object;
 };
 
-template <typename T>
-typename version_info<T>::register_object version_info<T>::s_registered_object;
-
 } // namespace version_info_v1_1
 
 inline void write_version_string(std::ostream &os, bool verbose)
@@ -128,11 +111,11 @@ inline void write_version_string(std::ostream &os, bool verbose)
 
 #endif
 
-class version_info_@IDENT_PREFIX@impl : public version_info_v1_1::version_info<version_info_@IDENT_PREFIX@impl>
+const class version_info_@IDENT_PREFIX@impl : public version_info_v1_1::version_info<version_info_@IDENT_PREFIX@impl>
 {
   public:
 	version_info_@IDENT_PREFIX@impl()
 		: version_info(k@VAR_PREFIX@ProjectName, k@VAR_PREFIX@VersionNumber, k@VAR_PREFIX@BuildNumber, k@VAR_PREFIX@RevisionGitTag, k@VAR_PREFIX@RevisionDate, @BOOL_IS_MAIN@)
 	{
 	}
-};
+} s_version_info_@IDENT_PREFIX@instance;

include/cif++/file.hpp

@@ -28,7 +28,6 @@
 
 #include <list>
 
-#include "cif++/exports.hpp"
 #include "cif++/datablock.hpp"
 #include "cif++/parser.hpp"
 

include/cif++/forward_decl.hpp

@@ -26,8 +26,6 @@
 
 #pragma once
 
-#include "cif++/exports.hpp"
-
 #include <string>
 #include <vector>
 

include/cif++/item.hpp

@@ -51,14 +51,51 @@ namespace cif
 {
 
 // --------------------------------------------------------------------
-/// \brief item is a transient class that is used to pass data into rows
-///        but it also takes care of formatting data.
+/** @brief item is a transient class that is used to pass data into rows
+ * but it also takes care of formatting data.
+ * 
+ * 
+ * 
+ * The class cif::item is often used implicitly when creating a row in a category
+ * using the emplace function.
+ * 
+ * @code{.cpp}
+ * cif::category cat("my-cat");
+ * cat.emplace({
+ *   { "item-1", 1 },                             // <- stores an item with value 1
+ *   { "item-2", 1.0, 2 },                        // <- stores an item with value 1.00
+ *   { "item-3", std::optional<int>() },          // <- stores an item with value ?
+ *   { "item-4", std::make_optional<int>(42) },   // <- stores an item with value 42
+ *   { "item-5" }                                 // <- stores an item with value .
+ * });
+ * 
+ * std::cout << cat << '\n';
+ * @endcode
+ * 
+ * Will result in:
+ * 
+ * @code{.txt}
+ * _my-cat.item-1 1
+ * _my-cat.item-2 1.00
+ * _my-cat.item-3 ?
+ * _my-cat.item-4 42
+ * _my-cat.item-5 .
+ * @endcode
+ */
 class item
 {
   public:
 	/// \brief Default constructor, empty item
 	item() = default;
 
+	/// \brief constructor for an item with name \a name and as
+	/// content the character '.', i.e. an inapplicable value.
+	item(std::string_view name)
+		: m_name(name)
+		, m_value({ '.' })
+	{
+	}
+
 	/// \brief constructor for an item with name \a name and as
 	/// content a single character string with content \a value
 	item(std::string_view name, char value)
@@ -68,7 +105,7 @@ class item
 	}
 
 	/// \brief constructor for an item with name \a name and as
-	/// content a the formatted floating point value \a value with
+	/// content the formatted floating point value \a value with
 	/// precision \a precision
 	template <typename T, std::enable_if_t<std::is_floating_point_v<T>, int> = 0>
 	item(std::string_view name, const T &value, int precision)
@@ -110,7 +147,7 @@ class item
 	}
 
 	/// \brief constructor for an item with name \a name and as
-	/// content a the formatted integral value \a value
+	/// content the formatted integral value \a value
 	template <typename T, std::enable_if_t<std::is_integral_v<T> and not std::is_same_v<T, bool>, int> = 0>
 	item(const std::string_view name, const T &value)
 		: m_name(name)
@@ -127,7 +164,7 @@ class item
 	}
 
 	/// \brief constructor for an item with name \a name and as
-	/// content a the formatted boolean value \a value
+	/// content the formatted boolean value \a value
 	template <typename T, std::enable_if_t<std::is_same_v<T, bool>, int> = 0>
 	item(const std::string_view name, const T &value)
 		: m_name(name)
@@ -143,6 +180,37 @@ class item
 	{
 	}
 
+	/// \brief constructor for an item with name \a name and as
+	/// content the optional value \a value
+	template <typename T>
+	item(const std::string_view name, const std::optional<T> &value)
+		: m_name(name)
+	{
+		if (value.has_value())
+		{
+			item tmp(name, *value);
+			std::swap(tmp.m_value, m_value);
+		}
+		else
+			m_value.assign("?");
+	}
+
+	/// \brief constructor for an item with name \a name and as
+	/// content the formatted floating point value \a value with
+	/// precision \a precision
+	template <typename T, std::enable_if_t<std::is_floating_point_v<T>, int> = 0>
+	item(std::string_view name, const std::optional<T> &value, int precision)
+		: m_name(name)
+	{
+		if (value.has_value())
+		{
+			item tmp(name, *value, precision);
+			std::swap(tmp.m_value, m_value);
+		}
+		else
+			m_value.assign("?");
+	}
+
 	/** @cond */
 	item(const item &rhs) = default;
 	item(item &&rhs) noexcept = default;
@@ -287,7 +355,7 @@ struct item_handle
 
 	/**
 	 * @brief Assign value @a value to the item referenced
-	 * 
+	 *
 	 * @tparam T Type of the value
 	 * @param value The value
 	 * @return reference to this item_handle
@@ -462,9 +530,7 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_arithmetic_v<T> an
 			auto b = txt.data();
 			auto e = txt.data() + txt.size();
 
-			std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ?
-				selected_charconv<value_type>::from_chars(b + 1, e, result) :
-				selected_charconv<value_type>::from_chars(b, e, result);
+			std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ? selected_charconv<value_type>::from_chars(b + 1, e, result) : selected_charconv<value_type>::from_chars(b, e, result);
 
 			if (r.ec != std::errc() or r.ptr != e)
 			{
@@ -499,9 +565,7 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_arithmetic_v<T> an
 			auto b = txt.data();
 			auto e = txt.data() + txt.size();
 
-			std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ?
-				selected_charconv<value_type>::from_chars(b + 1, e, v) :
-				selected_charconv<value_type>::from_chars(b, e, v);
+			std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ? selected_charconv<value_type>::from_chars(b + 1, e, v) : selected_charconv<value_type>::from_chars(b, e, v);
 
 			if (r.ec != std::errc() or r.ptr != e)
 			{

include/cif++/point.hpp

@@ -26,8 +26,6 @@
 
 #pragma once
 
-#include "cif++/exports.hpp"
-
 #include <array>
 #include <cmath>
 #include <complex>

include/cif++/symmetry.hpp

@@ -397,6 +397,8 @@ class cell
 	float get_beta() const { return m_beta; }   ///< return angle beta
 	float get_gamma() const { return m_gamma; } ///< return angle gamma
 
+	float get_volume() const; ///< return the calculated volume for this cell
+
 	matrix3x3<float> get_orthogonal_matrix() const { return m_orthogonal; } ///< return the matrix to use to transform coordinates from fractional to orthogonal
 	matrix3x3<float> get_fractional_matrix() const { return m_fractional; } ///< return the matrix to use to transform coordinates from orthogonal to fractional
 

src/symmetry.cpp

@@ -80,6 +80,22 @@ void cell::init()
 	m_fractional = inverse(m_orthogonal);
 }
 
+float cell::get_volume() const
+{
+	auto alpha = (m_alpha * kPI) / 180;
+	auto beta = (m_beta * kPI) / 180;
+	auto gamma = (m_gamma * kPI) / 180;
+
+	auto cos_alpha = std::cos(alpha);
+	auto cos_beta = std::cos(beta);
+	auto cos_gamma = std::cos(gamma);
+
+	auto vol = m_a * m_b * m_c;
+	vol *= std::sqrt(1.0f - cos_alpha * cos_alpha - cos_beta * cos_beta - cos_gamma * cos_gamma + 2.0f * cos_alpha * cos_beta * cos_gamma);
+
+	return vol;
+}
+
 // --------------------------------------------------------------------
 
 sym_op::sym_op(std::string_view s)

test/format-test.cpp

@@ -90,7 +90,7 @@ BOOST_AUTO_TEST_CASE(clr_1)
 {
 	using namespace cif::colour;
 
-	std::cout << "Hello, " << cif::coloured("world!", white, red, regular) << '\n'
+	std::cout << "Hello, " << cif::coloured("world!", white, red, cif::colour::regular) << '\n'
 			  << "Hello, " << cif::coloured("world!", white, red, bold) << '\n'
 			  << "Hello, " << cif::coloured("world!", black, red) << '\n'
 			  << "Hello, " << cif::coloured("world!", white, green) << '\n'

test/unit-3d-test.cpp

@@ -565,8 +565,6 @@ BOOST_AUTO_TEST_CASE(symm_2bi3_1a, *utf::tolerance(0.1f))
 	}
 }
 
-
-
 BOOST_AUTO_TEST_CASE(symm_3bwh_1, *utf::tolerance(0.1f))
 {
 	cif::file f(gTestDir / "3bwh.cif.gz");
@@ -588,4 +586,16 @@ BOOST_AUTO_TEST_CASE(symm_3bwh_1, *utf::tolerance(0.1f))
 			BOOST_TEST(d == distance(a1.get_location(), p));
 		}
 	}
-}
+}
+
+BOOST_AUTO_TEST_CASE(volume_3bwh_1, *utf::tolerance(0.1f))
+{
+	cif::file f(gTestDir / "1juh.cif.gz");
+
+	auto &db = f.front();
+
+	cif::crystal c(db);
+
+	BOOST_CHECK_EQUAL(c.get_cell().get_volume(), 741009.625f);
+}
+

test/unit-v2-test.cpp

@@ -204,6 +204,26 @@ BOOST_AUTO_TEST_CASE(item_1)
 	BOOST_CHECK(ci3.empty());
 }
 
+BOOST_AUTO_TEST_CASE(item_2)
+{
+	using namespace cif;
+
+	cif::item i0("test1");
+	BOOST_CHECK(i0.value() == ".");
+
+	cif::item i1("test1", std:: optional<float>());
+	BOOST_CHECK(i1.value() == "?");
+
+	cif::item i2("test1", std::make_optional<float>(1));
+	BOOST_CHECK(i2.value() == "1");
+
+	cif::item i3("test1", std::optional<float>(), 2);
+	BOOST_CHECK(i3.value() == "?");
+
+	cif::item i4("test1", std::make_optional<float>(1), 2);
+	BOOST_CHECK(i4.value() == "1.00");
+}
+
 // --------------------------------------------------------------------
 
 BOOST_AUTO_TEST_CASE(r_1)