Fixed unit tests

CMakeLists.txt

@@ -265,7 +265,9 @@ if(ENABLE_TESTING)
 	add_executable(unit-test-dssp ${PROJECT_SOURCE_DIR}/test/unit-test-dssp.cpp ${PROJECT_SOURCE_DIR}/src/dssp-io.cpp)
 
 	if(USE_RSRC)
-		mrc_target_resources(unit-test-dssp ${CIFPP_SHARE_DIR}/mmcif_pdbx.dic ${CIFPP_SHARE_DIR}/mmcif_ddl.dic)
+		mrc_target_resources(unit-test-dssp
+			${CIFPP_SHARE_DIR}/mmcif_pdbx.dic ${CIFPP_SHARE_DIR}/mmcif_ddl.dic
+			${CMAKE_CURRENT_SOURCE_DIR}/mmcif_pdbx/dssp-extension.dic)
 	endif()
 
 	target_include_directories(unit-test-dssp PRIVATE

src/dssp.cpp

@@ -1508,7 +1508,10 @@ DSSP_impl::DSSP_impl(const cif::datablock &db, int model_nr, int min_poly_prolin
 					nextNext.mCAlpha,
 					cur.mCAlpha);
 				float skap = std::sqrt(1 - ckap * ckap);
-				cur.mKappa = std::atan2(skap, ckap) * static_cast<float>(180 / kPI);
+
+				auto kappa = std::atan2(skap, ckap) * static_cast<float>(180 / kPI);
+				if (not std::isnan(kappa))
+					cur.mKappa = kappa;
 			}
 		}
 

test/1cbs.dssp

-==== Secondary Structure Definition by the program DSSP, NKI version 4.0                           ==== DATE=2021-08-25        .
+==== Secondary Structure Definition by the program DSSP, NKI version 4.4.0                         ==== DATE=2021-08-25        .
 REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637                                                              .
 HEADER    RETINOIC-ACID TRANSPORT                 28-SEP-94   1CBS                                                             .
 COMPND    MOL_ID: 1; MOLECULE: CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II; CHAIN: A; ENGINEERED: YES                       .

test/unit-test-dssp.cpp

@@ -32,6 +32,8 @@
 #include "dssp.hpp"
 #include "dssp-io.hpp"
 
+#include <cif++/dictionary_parser.hpp>
+
 namespace fs = std::filesystem;
 
 // --------------------------------------------------------------------
@@ -97,7 +99,7 @@ BOOST_AUTO_TEST_CASE(ut_dssp)
 	std::string line_t, line_r;
 	BOOST_CHECK(std::getline(test, line_t) and std::getline(reference, line_r));
 
-	const char *kHeaderLineStart = "==== Secondary Structure Definition by the program DSSP, NKI version 4.3                           ====";
+	const char *kHeaderLineStart = "==== Secondary Structure Definition by the program DSSP, NKI version 4.4.0                         ====";
 	BOOST_CHECK(line_t.compare(0, std::strlen(kHeaderLineStart), kHeaderLineStart) == 0);
 	// BOOST_CHECK(line_r.compare(0, std::strlen(kHeaderLineStart), kHeaderLineStart) == 0);