Add way to load dictionary extensions along with main dictionary

Author: mhekkel

CMakeLists.txt

@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.23)
 # set the project name
 project(
 	libcifpp
-	VERSION 7.0.8
+	VERSION 7.0.9
 	LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")

changelog

@@ -1,3 +1,8 @@
+Version 7.0.9
+- Using cif::file::load_dictionary it is now possible to
+  load a dictionary along with its extensions in one go.
+  E.g. file.load_dictionary("mmcif_pdbx;dssp-extension")
+
 Version 7.0.8
 - Fix PDB Remark 3 parser
 

include/cif++/file.hpp

@@ -176,6 +176,17 @@ class file : public std::list<datablock>
 	 * @brief Attempt to load the named dictionary @a name and
 	 * create a validator based on it.
 	 * 
+	 * Tje @a name can be the name of a single file, or even the
+	 * stem of that filename. So, e.g. mmcif_pdbx is valid.
+	 * 
+	 * Since libcifpp can use extensions to validators, you
+	 * can add them to the name. So if you would like to add
+	 * the dssp extensions you would have to write:
+	 * 
+	 * @code{cpp}
+	 * file.load_dictionary("mmcif_pdbx;dssp-extension");
+	 * @endcode
+	 * 
 	 * @param name The name of the dictionary to load
 	 */
 	void load_dictionary(std::string_view name);

src/validate.cpp

@@ -138,7 +138,7 @@ int type_validator::compare(std::string_view a, std::string_view b) const
 				ra = selected_charconv<double>::from_chars(a.data(), a.data() + a.length(), da);
 				rb = selected_charconv<double>::from_chars(b.data(), b.data() + b.length(), db);
 
-				if (not (bool)ra.ec and not (bool)rb.ec)
+				if (not(bool) ra.ec and not(bool) rb.ec)
 				{
 					auto d = da - db;
 					if (std::abs(d) > std::numeric_limits<double>::epsilon())
@@ -232,7 +232,7 @@ bool item_validator::validate_value(std::string_view value, std::error_code &ec)
 			ec = make_error_code(validation_error::value_is_not_in_enumeration_list);
 	}
 
-	return not (bool)ec;
+	return not(bool) ec;
 }
 
 // --------------------------------------------------------------------
@@ -408,9 +408,7 @@ void validator::report_error(std::error_code ec, bool fatal) const
 void validator::report_error(std::error_code ec, std::string_view category,
 	std::string_view item, bool fatal) const
 {
-	auto ex = item.empty() ?
-		validation_exception(ec, category) :
-		validation_exception(ec, category, item);
+	auto ex = item.empty() ? validation_exception(ec, category) : validation_exception(ec, category, item);
 
 	if (m_strict or fatal)
 		throw ex;
@@ -455,59 +453,71 @@ const validator &validator_factory::operator[](std::string_view dictionary_name)
 		}
 
 		// not found, add it
-		auto data = load_resource(dictionary_name);
 
-		if (not data and dictionary.extension().string() != ".dic")
-			data = load_resource(dictionary.parent_path() / (dictionary.filename().string() + ".dic"));
+		validator v(dictionary_name);
 
-		if (data)
-			construct_validator(dictionary_name, *data);
-		else
+		for (bool first = true; auto part_name : cif::split(dictionary_name, ";", true))
 		{
-			std::error_code ec;
+			auto data = load_resource(part_name);
+			dictionary.assign(part_name.begin(), part_name.end());
 
-			// might be a compressed dictionary on disk
-			std::filesystem::path p = dictionary;
-			if (p.extension() == ".dic")
-				p = p.parent_path() / (p.filename().string() + ".gz");
-			else
-				p = p.parent_path() / (p.filename().string() + ".dic.gz");
+			if (not data and dictionary.extension().string() != ".dic")
+				data = load_resource(dictionary.parent_path() / (dictionary.filename().string() + ".dic"));
 
-#if defined(CACHE_DIR) or defined(DATA_DIR)
-			if (not std::filesystem::exists(p, ec) or ec)
+			if (not data)
 			{
-				for (const char *dir : {
+				std::error_code ec;
+
+				// might be a compressed dictionary on disk
+				std::filesystem::path p = dictionary;
+				if (p.extension() == ".dic")
+					p = p.parent_path() / (p.filename().string() + ".gz");
+				else
+					p = p.parent_path() / (p.filename().string() + ".dic.gz");
+
+#if defined(CACHE_DIR) or defined(DATA_DIR)
+				if (not std::filesystem::exists(p, ec) or ec)
+				{
+					for (const char *dir : {
 # if defined(CACHE_DIR)
-						 CACHE_DIR,
+							 CACHE_DIR,
 # endif
 # if defined(DATA_DIR)
 							 DATA_DIR
 # endif
-					 })
-				{
-					auto p2 = std::filesystem::path(dir) / p;
-					if (std::filesystem::exists(p2, ec) and not ec)
+						 })
 					{
-						swap(p, p2);
-						break;
+						auto p2 = std::filesystem::path(dir) / p;
+						if (std::filesystem::exists(p2, ec) and not ec)
+						{
+							swap(p, p2);
+							break;
+						}
 					}
 				}
-			}
 #endif
 
-			if (std::filesystem::exists(p, ec) and not ec)
-			{
-				gzio::ifstream in(p);
+				if (std::filesystem::exists(p, ec) and not ec)
+				{
+					auto in = std::make_unique<gzio::ifstream>(p);
 
-				if (not in.is_open())
-					throw std::runtime_error("Could not open dictionary (" + p.string() + ")");
+					if (not in->is_open())
+						throw std::runtime_error("Could not open dictionary (" + p.string() + ")");
 
-				construct_validator(dictionary_name, in);
+					data.reset(in.release());
+				}
+				else
+					throw std::runtime_error("Dictionary not found or defined (" + dictionary.string() + ")");
 			}
+
+			if (std::exchange(first, false))
+				v = parse_dictionary(part_name, *data);
 			else
-				throw std::runtime_error("Dictionary not found or defined (" + dictionary.string() + ")");
+				extend_dictionary(v, *data);
 		}
 
+		m_validators.emplace_back(std::move(v));
+
 		return m_validators.back();
 	}
 	catch (const std::exception &ex)