Merge branch 'trunk' into develop

CMakeLists.txt

@@ -41,7 +41,7 @@ endif()
 
 # Optionally build a version to be installed inside CCP4
 option(BUILD_FOR_CCP4 "Build a version to be installed in CCP4" OFF)
-option(GENERATE_DOCUMENTATION "Generate the documentation files using pandoc" OFF)
+option(BUILD_DOCUMENTATION "Generate the documentation files using pandoc" OFF)
 
 if(BUILD_FOR_CCP4)
 	if("$ENV{CCP4}" STREQUAL "" OR NOT EXISTS $ENV{CCP4})
@@ -60,6 +60,7 @@ endif()
 if(MSVC)
 	# make msvc standards compliant...
 	add_compile_options(/permissive-)
+	add_link_options(/NODEFAULTLIB:library)
 
 	macro(get_WIN32_WINNT version)
 		if(WIN32 AND CMAKE_SYSTEM_VERSION)

README.md

@@ -32,8 +32,7 @@ automatically. So in theory, building is as simple as:
 ```console
 git clone https://github.com/PDB-REDO/dssp.git
 cd dssp
-mkdir build
-cmake -S . -B build -DCMAKE_BUILD_TYPE=Release
+cmake -S . -B build
 cmake --build build
 cmake --install build
 ```

changelog

-Version 4.4.4
+Version 4.4.6
 - Update dependency on libcifpp to version 7
 
+Version 4.4.5
+- Changes required for building on Windows
+
+Version 4.4.4
+- Fix unit test
+
 Version 4.4.3
 - Split the code in a sub project for libdssp and the main
   code for the executable.

cmake/VersionString.cmake

@@ -54,6 +54,10 @@ cmake_minimum_required(VERSION 3.15)
 	variables contained in the revision file.
 #]=======================================================================]
 
+# Record the location of this module now, not at the time the CMakeLists.txt
+# is being processed
+get_filename_component(_current_cmake_module_dir ${CMAKE_CURRENT_LIST_FILE} PATH)
+
 # First locate a .git file or directory.
 function(_get_git_dir _start_dir _variable)
 
@@ -233,7 +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
@@ -255,141 +263,13 @@ function(write_version_header dir)
 	if(VERSION_STRING_OPTION_LIB_NAME)
 		set(VAR_PREFIX "${VERSION_STRING_OPTION_LIB_NAME}")
 		set(IDENT_PREFIX "${VERSION_STRING_OPTION_LIB_NAME}_")
+		set(BOOL_IS_MAIN "false")
 	else()
 		set(VAR_PREFIX "")
 		set(IDENT_PREFIX "")
+		set(BOOL_IS_MAIN "true")
 	endif()
 
-	# And finally, write out the header file
-	file(WRITE "${VERSION_STRING_DATA}/${file_name}.in" [[// This file was generated by VersionString.cmake
-
-#pragma once
-
-#include <ostream>
-
-constexpr const char k@VAR_PREFIX@ProjectName[] = "@PROJECT_NAME@";
-constexpr const char k@VAR_PREFIX@VersionNumber[] = "@PROJECT_VERSION@";
-constexpr int k@VAR_PREFIX@BuildNumber = @BUILD_NUMBER@;
-constexpr const char k@VAR_PREFIX@RevisionGitTag[] = "@REVISION_GIT_TAGREF@";
-constexpr const char k@VAR_PREFIX@RevisionDate[] = "@REVISION_DATE_TIME@";
-
-#ifndef VERSION_INFO_DEFINED
-#define VERSION_INFO_DEFINED 1
-
-namespace version_info_v1
-{
-
-class version_info_base
-{
-  public:
-
-	static void write(std::ostream &os, bool verbose)
-	{
-		auto &s_head = head();
-		if (s_head != nullptr)
-			write(s_head, os, verbose);
-	}
-
-  protected:
-
-	version_info_base(const char *name, const char *version, int build_number, const char *git_tag, const char *revision_date)
-		: m_name(name)
-		, m_version(version)
-		, m_build_number(build_number)
-		, m_git_tag(git_tag)
-		, m_revision_date(revision_date)
-	{
-		auto &s_head = head();
-		m_next = s_head;
-		s_head = this;
-	}
-
-	static void write(const version_info_base *inst, std::ostream &os, bool verbose)
-	{
-		if (inst->m_next)
-		{
-			write(inst->m_next, os, verbose);
-
-			if (not verbose)
-				return;
-			
-			os << '-' << std::endl;
-		}
-
-		os << inst->m_name << " version " << inst->m_version << std::endl;
-
-		if (verbose)
-		{
-			if (inst->m_build_number != 0)
-			{
-				os << "build: " << inst->m_build_number << ' ' << inst->m_revision_date << std::endl;
-				if (inst->m_git_tag[0] != 0)
-					os << "git tag: " << inst->m_git_tag << std::endl;
-			}
-		}
-	}
-
-	using version_info_ptr = version_info_base *;
-
-	static version_info_ptr &head()
-	{
-		static version_info_ptr s_head = nullptr;
-		return s_head;
-	}
-
-	const char *m_name;
-	const char *m_version;
-	int m_build_number;
-	const char *m_git_tag;
-	const char *m_revision_date;
-	version_info_base *m_next = nullptr;
-};
-
-template<typename T>
-class version_info : public version_info_base
-{
-  public:
-	using implementation_type = T;
-
-	version_info(const char *name, const char *version, int build_number, const char *git_tag, const char *revision_date)
-		: version_info_base(name, version, build_number, git_tag, revision_date)
-	{
-	}
-
-	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;
-
-}
-
-inline void write_version_string(std::ostream &os, bool verbose)
-{
-	version_info_v1::version_info_base::write(os, verbose);
-}
-
-#endif
-
-class version_info_@IDENT_PREFIX@impl : public version_info_v1::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)
-	{
-	}
-};
-]])
-	configure_file("${VERSION_STRING_DATA}/${file_name}.in" "${dir}/${file_name}" @ONLY)
+	configure_file("${_current_cmake_module_dir}/revision.hpp.in" "${dir}/${file_name}" @ONLY)
 endfunction()
 

cmake/revision.hpp.in

+// This file was generated by VersionString.cmake
+
+#pragma once
+
+#include <ostream>
+
+constexpr const char k@VAR_PREFIX@ProjectName[] = "@PROJECT_NAME@";
+constexpr const char k@VAR_PREFIX@VersionNumber[] = "@PROJECT_VERSION@";
+constexpr int k@VAR_PREFIX@BuildNumber = @BUILD_NUMBER@;
+constexpr const char k@VAR_PREFIX@RevisionGitTag[] = "@REVISION_GIT_TAGREF@";
+constexpr const char k@VAR_PREFIX@RevisionDate[] = "@REVISION_DATE_TIME@";
+
+#ifndef VERSION_INFO_DEFINED
+#define VERSION_INFO_DEFINED 1
+
+namespace version_info_v1_1
+{
+
+class version_info_base
+{
+  public:
+	static void write_version_string(std::ostream &os, bool verbose)
+	{
+		auto s_main = registered_main();
+		if (s_main != nullptr)
+			s_main->write(os, verbose);
+
+		if (verbose)
+		{
+			for (auto lib = registered_libraries(); lib != nullptr; lib = lib->m_next)
+			{
+				os << "-\n";
+				lib->write(os, verbose);
+			}
+		}
+	}
+
+  protected:
+	version_info_base(const char *name, const char *version, int build_number, const char *git_tag, const char *revision_date, bool is_main)
+		: m_name(name)
+		, m_version(version)
+		, m_build_number(build_number)
+		, m_git_tag(git_tag)
+		, m_revision_date(revision_date)
+	{
+		if (is_main)
+			registered_main() = this;
+		else
+		{
+			auto &s_head = registered_libraries();
+			m_next = s_head;
+			s_head = this;
+		}
+	}
+
+	void write(std::ostream &os, bool verbose)
+	{
+		os << m_name << " version " << m_version << '\n';
+
+		if (verbose)
+		{
+			if (m_build_number != 0)
+			{
+				os << "build: " << m_build_number << ' ' << m_revision_date << '\n';
+				if (m_git_tag[0] != 0)
+					os << "git tag: " << m_git_tag << '\n';
+			}
+		}
+	}
+
+	using version_info_ptr = version_info_base *;
+
+	static version_info_ptr &registered_main()
+	{
+		static version_info_ptr s_main = nullptr;
+		return s_main;
+	}
+
+	static version_info_ptr &registered_libraries()
+	{
+		static version_info_ptr s_head = nullptr;
+		return s_head;
+	}
+
+	const char *m_name;
+	const char *m_version;
+	int m_build_number;
+	const char *m_git_tag;
+	const char *m_revision_date;
+	version_info_base *m_next = nullptr;
+};
+
+template <typename T>
+class version_info : public version_info_base
+{
+  public:
+	using implementation_type = T;
+
+	version_info(const char *name, const char *version, int build_number, const char *git_tag, const char *revision_date, bool is_main)
+		: version_info_base(name, version, build_number, git_tag, revision_date, is_main)
+	{
+	}
+};
+
+} // namespace version_info_v1_1
+
+inline void write_version_string(std::ostream &os, bool verbose)
+{
+	version_info_v1_1::version_info_base::write_version_string(os, verbose);
+}
+
+#endif
+
+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;

libdssp/src/dssp-io.cpp

@@ -27,7 +27,7 @@
 #include "dssp-io.hpp"
 #include "revision.hpp"
 
-#include <cif++/pdb.hpp>
+#include <cif++.hpp>
 #include <cif++/dictionary_parser.hpp>
 
 #include <exception>

libdssp/src/dssp.cpp

@@ -35,6 +35,10 @@
 #include <numeric>
 #include <thread>
 
+#ifdef near
+#undef near
+#endif
+
 using residue = dssp::residue;
 using statistics = dssp::statistics;
 using structure_type = dssp::structure_type;