update changelog

* and_condition_impl::combine_equal - Remove UB container modification.

The container is modified while iterating it.
Switched to indexed based iteration to avoid UB.

* Update condition.cpp

Sorry missed this line.

CMakeLists.txt

@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.23)
 # set the project name
 project(
 	libcifpp
-	VERSION 7.0.5
+	VERSION 7.0.8
 	LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
@@ -369,7 +369,7 @@ target_include_directories(
 	"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
 	PRIVATE "${BOOST_REGEX_INCLUDE_DIR}" "${EIGEN_INCLUDE_DIR}")
 
-target_link_libraries(cifpp PUBLIC Threads::Threads ZLIB::ZLIB std::atomic)
+target_link_libraries(cifpp PUBLIC Threads::Threads ZLIB::ZLIB $<$<TARGET_EXISTS:std::atomic>:std::atomic>)
 
 if(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
 	target_link_options(cifpp PRIVATE -undefined dynamic_lookup)
@@ -440,6 +440,7 @@ endif()
 
 if(CIFPP_DATA_DIR)
 	target_compile_definitions(cifpp PUBLIC DATA_DIR="${CIFPP_DATA_DIR}")
+	set_target_properties(cifpp PROPERTIES CIFPP_DATA_DIR ${CIFPP_DATA_DIR})
 endif()
 
 if(NOT PROJECT_IS_TOP_LEVEL)

changelog

@@ -1,3 +1,14 @@
+Version 7.0.8
+- Fix PDB Remark 3 parser
+- Added three way comparison for point
+
+Version 7.0.7
+- Set CIFPP_DATA_DIR on target cifpp for use in projects that include
+  libcifpp directly
+
+Version 7.0.6
+- Fix linking to std::atomic
+
 Version 7.0.5
 - Fix case where category index was not updated for updated value
 

include/cif++/point.hpp

@@ -662,12 +662,23 @@ struct point_type
 		return std::make_tuple(std::ref(m_x), std::ref(m_y), std::ref(m_z));
 	}
 
-	/// \brief Compare with @a rhs
+#if defined(__cpp_impl_three_way_comparison)
+	/// \brief a default spaceship operator
+	constexpr auto operator<=>(const point_type &rhs) const = default;
+#else
+	/// \brief a default equals operator
 	constexpr bool operator==(const point_type &rhs) const
 	{
 		return m_x == rhs.m_x and m_y == rhs.m_y and m_z == rhs.m_z;
 	}
 
+	/// \brief a default not-equals operator
+	constexpr bool operator!=(const point_type &rhs) const
+	{
+		return not operator==(rhs);
+	}
+#endif
+
 	// consider point as a vector... perhaps I should rename point?
 
 	/// \brief looking at the point as if it is a vector, return the squared length

src/condition.cpp

@@ -115,27 +115,33 @@ namespace detail
 		auto first = subs.front();
 		auto &fc = first->m_sub;
 
-		for (auto c : fc)
+		for (size_t fc_i = 0; fc_i < fc.size();)
 		{
-			if (not found_in_range(c, subs.begin() + 1, subs.end()))
+			auto c = fc[fc_i];
+			if (not found_in_range(c, subs.begin() + 1, subs.end())) {
+				++fc_i;
 				continue;
+			}
 
 			if (and_result == nullptr)
 				and_result = new and_condition_impl();
 
 			and_result->m_sub.push_back(c);
-			fc.erase(remove(fc.begin(), fc.end(), c), fc.end());
+			fc.erase(fc.begin() + fc_i);
 
 			for (auto sub : subs)
 			{
 				auto &ssub = sub->m_sub;
 
-				for (auto sc : ssub)
+				for (size_t ssub_i = 0; ssub_i < ssub.size();)
 				{
-					if (not sc->equals(c))
+					auto sc = ssub[ssub_i];
+					if (not sc->equals(c)) {
+						++ssub_i;
 						continue;
+					}
 					
-					ssub.erase(remove(ssub.begin(), ssub.end(), sc), ssub.end());
+					ssub.erase(ssub.begin() + ssub_i);
 					delete sc;
 					break;
 				}

src/pdb/pdb2cif_remark_3.cpp

@@ -1480,6 +1480,9 @@ bool Remark3Parser::parse(const std::string &expMethod, PDBRecord *r, cif::datab
 
 		for (auto &cat1 : best.parser->mDb)
 		{
+			if (cat1.empty())
+				continue;
+
 			auto &cat2 = db[cat1.name()];
 
 			// copy only the values in the first row for the following categories

test/CMakeLists.txt

@@ -34,10 +34,10 @@ add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp")
 
 target_link_libraries(test-main cifpp::cifpp Catch2::Catch2)
 
-if(${Catch2_VERSION} VERSION_GREATER_EQUAL 3.0.0)
-	target_compile_definitions(test-main PUBLIC CATCH22=0)
-else()
+if("${Catch2_VERSION}" VERSION_LESS 3.0.0)
 	target_compile_definitions(test-main PUBLIC CATCH22=1)
+else()
+	target_compile_definitions(test-main PUBLIC CATCH22=0)
 endif()
 
 foreach(CIFPP_TEST IN LISTS CIFPP_tests)