Version bump, changelog updated

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.16)
 
 # set the project name
-project(cifpp VERSION 2.0.1 LANGUAGES CXX)
+project(cifpp VERSION 2.0.2 LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 
@@ -364,7 +364,7 @@ install(
 install(FILES
 	${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
 	${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic
-	${PROJECT_SOURCE_DIR}/data/components.cif
+	${COMPONENTS_CIF}
 	DESTINATION ${SHARE_INSTALL_DIR}
 )
 

changelog

@@ -1,3 +1,10 @@
+Version 2.0.2
+- Added configuration flag to disable downloading CCD data during build
+  Note that there are now two flags for CCD data:
+  DOWNLOAD_CCD to enable downloading during build
+  INSTALL_UPDATE_SCRIPT to install an update mechanism for this file
+- Updated unit tests to work even if no CCD data is available
+
 Version 2.0.1
 - Fixed the generator for the symmetry operator table
 

src/CifUtils.cpp

@@ -1243,6 +1243,9 @@ void addDataDirectory(std::filesystem::path dataDir)
 
 void addFileResource(const std::string &name, std::filesystem::path dataFile)
 {
+	if (not fs::exists(dataFile))
+		throw std::runtime_error("Attempt to add a file resource for " + name + " that does not exist: " + dataFile.string());
+
 	gLocalResources[name] = dataFile;
 }
 

test/structure-test.cpp

@@ -24,7 +24,7 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#define BOOST_TEST_MODULE Structure_Test
+#define BOOST_TEST_ALTERNATIVE_INIT_API
 #include <boost/test/included/unit_test.hpp>
 
 #include <stdexcept>
@@ -52,18 +52,23 @@ cif::File operator""_cf(const char* text, size_t length)
 
 std::filesystem::path gTestDir = std::filesystem::current_path();
 
-BOOST_AUTO_TEST_CASE(init)
+bool init_unit_test()
 {
-	// not a test, just initialize test dir
+    cif::VERBOSE = 1;
 
+	// not a test, just initialize test dir
 	if (boost::unit_test::framework::master_test_suite().argc == 2)
 		gTestDir = boost::unit_test::framework::master_test_suite().argv[1];
 
+	// do this now, avoids the need for installing
+	cif::addFileResource("mmcif_pdbx_v50.dic", gTestDir / ".." / "rsrc" / "mmcif_pdbx_v50.dic");
+
 	// initialize CCD location
-	if (std::filesystem::exists(gTestDir / ".." / "data" / "ccd-subset.cif"))
-		cif::addFileResource("components.cif", gTestDir / ".." / "data" / "ccd-subset.cif");
+	cif::addFileResource("components.cif", gTestDir / ".." / "data" / "ccd-subset.cif");
 
 	mmcif::CompoundFactory::instance().pushDictionary(gTestDir / "HEM.cif");
+
+	return true;
 }
 
 // --------------------------------------------------------------------

test/unit-test.cpp

@@ -24,7 +24,8 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#define BOOST_TEST_MODULE LibCifPP_Test
+#define BOOST_TEST_ALTERNATIVE_INIT_API
+// #define BOOST_TEST_MODULE LibCifPP_Test
 #include <boost/test/included/unit_test.hpp>
 
 #include <stdexcept>
@@ -53,26 +54,27 @@ cif::File operator""_cf(const char* text, size_t length)
 
 // --------------------------------------------------------------------
 
-BOOST_AUTO_TEST_CASE(init)
+bool init_unit_test()
 {
+    cif::VERBOSE = 1;
+
 	// not a test, just initialize test dir
 	if (boost::unit_test::framework::master_test_suite().argc == 2)
 		gTestDir = boost::unit_test::framework::master_test_suite().argv[1];
 
+	// do this now, avoids the need for installing
+	cif::addFileResource("mmcif_pdbx_v50.dic", gTestDir / ".." / "rsrc" / "mmcif_pdbx_v50.dic");
+
 	// initialize CCD location
-	if (std::filesystem::exists(gTestDir / ".." / "data" / "ccd-subset.cif"))
-		cif::addFileResource("components.cif", gTestDir / ".." / "data" / "ccd-subset.cif");
+	cif::addFileResource("components.cif", gTestDir / ".." / "data" / "ccd-subset.cif");
+
+	return true;
 }
 
 // --------------------------------------------------------------------
 
 BOOST_AUTO_TEST_CASE(ut1)
 {
-    cif::VERBOSE = 1;
-
-	// do this now, avoids the need for installing
-	cif::addFileResource("mmcif_pdbx_v50.dic", gTestDir / ".." / "rsrc" / "mmcif_pdbx_v50.dic");
-
     // using namespace mmcif;
 
     auto f = R"(data_TEST
@@ -1530,8 +1532,6 @@ BOOST_AUTO_TEST_CASE(bondmap_1)
 {
     cif::VERBOSE = 2;
 
-	cif::addFileResource("components.cif", gTestDir / ".." / "data" / "components.cif");
-
 	// sections taken from CCD compounds.cif
 	auto components = R"(
 data_ASN