Read PDB files

CMakeLists.txt

@@ -121,12 +121,13 @@ find_package(Threads)
 # Note: use -DBoost_USE_STATIC_LIBS=ON to use boost static libraries
 
 find_package(cifpp 5.0.0 REQUIRED)
+find_package(pdbxpp 5.0.0)
 find_package(Boost COMPONENTS date_time program_options)
 
 # The DSSP code is in a separate library, optionally to be used by others
 
 add_library(dssp_library OBJECT ${PROJECT_SOURCE_DIR}/src/DSSP.cpp)
-target_link_libraries(dssp_library cifpp::cifpp)
+target_link_libraries(dssp_library cifpp::cifpp pdbxpp::pdbxpp)
 
 add_executable(mkdssp
 	${PROJECT_SOURCE_DIR}/src/dssp_wrapper.cpp
@@ -135,7 +136,7 @@ add_executable(mkdssp
 	$<TARGET_OBJECTS:dssp_library>)
 
 target_include_directories(mkdssp PRIVATE ${CMAKE_BINARY_DIR})
-target_link_libraries(mkdssp PRIVATE dssp_library cifpp::cifpp Boost::date_time Boost::program_options)
+target_link_libraries(mkdssp PRIVATE dssp_library cifpp::cifpp pdbxpp::pdbxpp Boost::date_time Boost::program_options)
 	
 if(USE_RSRC)
 	mrc_target_resources(mkdssp ${CIFPP_SHARE_DIR}/mmcif_pdbx.dic)
@@ -170,7 +171,7 @@ target_include_directories(dssp-unit-test PRIVATE
 	${CMAKE_CURRENT_SOURCE_DIR}/include
 )
 
-target_link_libraries(dssp-unit-test dssp_library cifpp::cifpp Boost::date_time)
+target_link_libraries(dssp-unit-test dssp_library cifpp::cifpp pdbxpp::pdbxpp Boost::date_time)
 
 if(MSVC)
 	# Specify unwind semantics so that MSVC knowns how to handle exceptions

src/mkdssp.cpp

@@ -34,6 +34,7 @@
 #include <fstream>
 
 #include <gxrio.hpp>
+#include <pdbx++.hpp>
 
 #include <boost/format.hpp>
 #include <boost/date_time/gregorian/formatters.hpp>
@@ -162,7 +163,14 @@ int d_main(int argc, const char* argv[])
 	// 		mmcif::CompoundFactory::instance().pushDictionary(dict);
 	// }
 
-	cif::file f(vm["xyzin"].as<std::string>());
+	gxrio::ifstream in(vm["xyzin"].as<std::string>());
+	if (not in.is_open())
+	{
+		std::cerr << "Could not open file" << std::endl;
+		exit(1);
+	}
+
+	cif::file f = pdbx::load_pdb_file(in);
 	if (not f.is_valid())
 	{
 		std::cerr << "Could not validate file" << std::endl;