revert mrc test

extended nonpoly unit-test

CMakeLists.txt

@@ -115,6 +115,19 @@ if(MSVC)
 		set(CMAKE_INSTALL_PREFIX "$ENV{LOCALAPPDATA}/${PROJECT_NAME}" CACHE PATH "..." FORCE)
 	endif()
 
+	# Find out the processor type for the target
+	if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "AMD64")
+		set(COFF_TYPE "x64")
+	elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "i386")
+		set(COFF_TYPE "x86")
+	elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ARM64")
+		set(COFF_TYPE "arm64")
+	else()
+		message(FATAL_ERROR "Unsupported or unknown processor type ${CMAKE_SYSTEM_PROCESSOR}")
+	endif()	
+
+	set(COFF_SPEC "--coff=${COFF_TYPE}")
+
 	# for mrc, just in case
 	list(APPEND CMAKE_PREFIX_PATH "$ENV{LOCALAPPDATA}/mrc")
 endif()
@@ -125,19 +138,23 @@ if(UNIX AND NOT APPLE AND NOT BUILD_FOR_CCP4 AND CMAKE_INSTALL_PREFIX_INITIALIZE
 	set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "..." FORCE)
 endif()
 
-# Optionally use resources, created with mrc
+# Optionally use mrc to create resources
 
-if(NOT BUILD_FOR_CCP4)
-	find_package(mrc)
+if(WIN32 AND BUILD_SHARED_LIBS)
+	message("Not using resources when building shared libraries for Windows")
+else()
+	find_program(MRC mrc)
 
-	if(MRC_FOUND)
+	if(MRC)
 		option(USE_RSRC "Use mrc to create resources" ON)
 	else()
-		message(WARNING "Not using resources since mrc was not found")
+		message("Using resources not possible since mrc was not found")
 	endif()
 
 	if(USE_RSRC STREQUAL "ON")
 		set(USE_RSRC 1)
+
+		message("Using resources compiled with ${MRC}")
 		add_compile_definitions(USE_RSRC)
 	endif()
 endif()
@@ -382,6 +399,13 @@ option(CIFPP_BUILD_TESTS "Build test exectuables" OFF)
 
 if(CIFPP_BUILD_TESTS)
 
+	if(USE_RSRC)
+		add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cifpp_test_rsrc.obj
+			COMMAND ${MRC} -o ${CMAKE_CURRENT_BINARY_DIR}/cifpp_test_rsrc.obj ${CMAKE_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic ${COFF_SPEC}
+		)
+		set(CIFPP_TEST_RESOURCE ${CMAKE_CURRENT_BINARY_DIR}/cifpp_test_rsrc.obj)
+	endif()
+
 	list(APPEND CIFPP_tests
 		# pdb2cif
 		rename-compound
@@ -392,11 +416,7 @@ if(CIFPP_BUILD_TESTS)
 		set(CIFPP_TEST "${CIFPP_TEST}-test")
 		set(CIFPP_TEST_SOURCE "${CMAKE_CURRENT_SOURCE_DIR}/test/${CIFPP_TEST}.cpp")
 
-		add_executable(${CIFPP_TEST} ${CIFPP_TEST_SOURCE})
-
-		if(USE_RSRC)
-			mrc_target_resources(${CIFPP_TEST} ${CMAKE_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic)
-		endif()
+		add_executable(${CIFPP_TEST} ${CIFPP_TEST_SOURCE} ${CIFPP_TEST_RESOURCE})
 
 		target_include_directories(${CIFPP_TEST} PRIVATE
 			${CMAKE_CURRENT_SOURCE_DIR}/include
@@ -405,10 +425,6 @@ if(CIFPP_BUILD_TESTS)
 
 		target_link_libraries(${CIFPP_TEST} Threads::Threads ${Boost_LIBRARIES} cifpp)
 
-		if(USE_RSRC)
-			mrc_target_resources(${CIFPP_TEST} ${CMAKE_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic)
-		endif()
-
 		if(${ZLIB_FOUND})
 			target_link_libraries(${CIFPP_TEST} ZLIB::ZLIB)
 		endif()

src/Structure.cpp

@@ -1746,6 +1746,8 @@ cif::Datablock& File::createDatablock(const std::string &name)
 
 	mImpl->mData.append(db);
 	mImpl->mDb = db;
+
+	return *mImpl->mDb;
 }
 
 void File::load(const std::string &p)
@@ -2411,8 +2413,10 @@ void Structure::changeResidue(const Residue &res, const std::string &newCompound
 	}
 }
 
-std::string Structure::createEntityNonPoly(std::vector<cif::Item> data, const std::string &mon_id)
+std::string Structure::createEntityNonPoly(std::vector<cif::Item> data, const std::string &comp_id)
 {
+	using namespace cif::literals;
+
 	auto &db = mFile.data();
 
 	auto &entity = db["entity"];
@@ -2428,6 +2432,15 @@ std::string Structure::createEntityNonPoly(std::vector<cif::Item> data, const st
 
 	entity.emplace(data.begin(), data.end());
 
+	const auto &[ name ] = entity.find1<std::string>("id"_key == entity_id, { "pdbx_description" });
+
+	auto &pdbx_entity_nonpoly = db["pdbx_entity_nonpoly"];
+	pdbx_entity_nonpoly.emplace({
+		{ "entity_id", entity_id },
+		{ "name", name },
+		{ "comp_id", comp_id }
+	});
+
 	return entity_id;
 }
 

test/structure-test.cpp

@@ -66,7 +66,12 @@ _entity.src_method
 _entity.pdbx_description
 _entity.formula_weight
 1 non-polymer syn 'PROTOPORPHYRIN IX CONTAINING FE' 616.487
-	)"_cf;
+loop_
+_pdbx_entity_nonpoly.entity_id
+_pdbx_entity_nonpoly.name
+_pdbx_entity_nonpoly.comp_id
+1 'PROTOPORPHYRIN IX CONTAINING FE' HEM
+)"_cf;
 
 	expected.loadDictionary("mmcif_pdbx_v50.dic");
 
@@ -82,11 +87,13 @@ _entity.formula_weight
 		{ "formula_weight", 616.487 }
 	}, "HEM" );
 
-	BOOST_TEST(expected.firstDatablock() == structure.getFile().data());
-
-	std::cout << expected.firstDatablock() << std::endl
-			  << std::endl
-			  << structure.getFile().data() << std::endl;
+	if (not (expected.firstDatablock() == structure.getFile().data()))
+	{
+		BOOST_TEST(false);
+		std::cout << expected.firstDatablock() << std::endl
+				<< std::endl
+				<< structure.getFile().data() << std::endl;
+	}
 
 //     // using namespace mmcif;