check if data will fit in old format before doing calculation

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.15)
 
 # set the project name
-project(mkdssp VERSION 4.3.1 LANGUAGES CXX)
+project(mkdssp VERSION 4.3.1.1 LANGUAGES CXX)
 
 list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 

changelog

+Version 4.3.1.1
+- Check to see if data will fit in old format before starting calculations
+
 Version 4.3.1
 - Optimised for speed
 - Fix in sheet numbering (mmCIF output)

src/dssp-io.cpp

@@ -49,7 +49,7 @@ std::string ResidueToDSSPLine(const dssp::residue_info &info)
 	// auto& residue = info.residue();
 	auto &residue = info;
 
-	if (residue.asym_id().length() > 1)
+	if (residue.pdb_strand_id().length() > 1)
 		throw std::runtime_error("This file contains data that won't fit in the original DSSP format");
 
 	char code = residue.compound_letter();

src/mkdssp.cpp

@@ -158,6 +158,20 @@ int d_main(int argc, const char *argv[])
 			fmt = "cif";
 	}
 
+	if (fmt == "dssp")
+	{
+		// See if the data will fit at all
+		auto &db = f.front();
+		for (const auto &[chain_id, seq_nr] : db["pdbx_poly_seq_scheme"].rows<std::string,int>("pdb_strand_id", "pdb_seq_num"))
+		{
+			if (chain_id.length() > 1 or seq_nr > 99999)
+			{
+				std::cerr << "The data in this file won't fit in the old DSSP format, please use the mmCIF format instead." << std::endl;
+				exit(2);
+			}
+		}
+	}
+
 	dssp dssp(f.front(), 1, pp_stretch, fmt == "dssp" or config.has("calculate-accessibility"));
 
 	if (not output.empty())