Fix loading dictionaries

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.16)
 
 # set the project name
-project(cifpp VERSION 5.0.0 LANGUAGES CXX)
+project(cifpp VERSION 5.0.1 LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 

changelog

+Version 5.0.1
+- Fix loading dictionaries
+
 Version 5.0.0
 - Total rewrite of cif part
 - Removed DSSP code, moved into dssp project itself

src/compound.cpp

@@ -414,7 +414,7 @@ compound_factory_impl::compound_factory_impl(const fs::path &file, std::shared_p
 	else
 	{
 		// A CCD components file, validate it first
-		cifFile.load_dictionary("mmcif_pdbx");
+		cifFile.load_dictionary("mmcif_pdbx.dic");
 
 		if (not cifFile.is_valid())
 			throw std::runtime_error("Invalid compound file");

src/file.cpp

@@ -97,6 +97,9 @@ void file::load_dictionary()
 		{
 			std::string name = audit_conform->front().get<std::string>("dict_name");
 
+			if (name == "mmcif_pdbx_v50")
+				name = "mmcif_pdbx.dic";	// we had a bug here in libcifpp... 
+
 			if (not name.empty())
 			{
 				try
@@ -113,7 +116,7 @@ void file::load_dictionary()
 	}
 
 	if (not m_validator)
-		load_dictionary("mmcif_ddl");
+		load_dictionary("mmcif_pdbx.dic");	// TODO: maybe incorrect? Perhaps improve?
 }
 
 void file::load_dictionary(std::string_view name)

src/pdb/pdb2cif.cpp

@@ -6182,7 +6182,7 @@ void ReadPDBFile(std::istream &pdbFile, cif::file &cifFile)
 {
 	PDBFileParser p;
 
-	cifFile.load_dictionary("mmcif_pdbx");
+	cifFile.load_dictionary("mmcif_pdbx.dic");
 
 	p.Parse(pdbFile, cifFile);
 

src/validate.cpp

@@ -411,11 +411,25 @@ const validator &validator_factory::operator[](std::string_view dictionary_name)
 			return validator;
 	}
 
-	// not found, add it
+	// not found, try to see if it helps if we tweak the name a little
 
 	// too bad clang version 10 did not have a constructor for std::filesystem::path that accepts a std::string_view
 	std::filesystem::path dictionary(dictionary_name.data(), dictionary_name.data() + dictionary_name.length());
 
+	if (dictionary.extension() != ".dic")
+	{
+		auto dict_name = dictionary.filename().string() + ".dic";
+
+		for (auto &validator : m_validators)
+		{
+			if (iequals(validator.name(), dict_name))
+				return validator;
+		}
+	}
+
+	// not found, add it
+
+
 	auto data = load_resource(dictionary_name);
 
 	if (not data and dictionary.extension().string() != ".dic")

test/model-test.cpp

@@ -106,7 +106,7 @@ _atom_site.pdbx_formal_charge
 # that's enough to test with
 )"_cf;
 
-	atoms.load_dictionary("mmcif_pdbx");
+	atoms.load_dictionary("mmcif_pdbx.dic");
 
 	auto &hem_data = atoms["HEM"];
 	auto &atom_site = hem_data["atom_site"];