minder strikte kolom check

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@369 a1961a4f-ab94-4bcc-80e8-33b5a54de466

src/Cif++.cpp

@@ -1162,14 +1162,11 @@ size_t Category::getColumnIndex(const string& name) const
 			break;
 	}
 	
-	if (result == mColumns.size() and mCatValidator != nullptr)	// validate the name, if it is known at all (since it was not found)
+	if (VERBOSE and result == mColumns.size() and mCatValidator != nullptr)	// validate the name, if it is known at all (since it was not found)
 	{
 		auto iv = mCatValidator->getValidatorForItem(name);
 		if (iv == nullptr)
-		{
-			assert(false);
-			throw logic_error("Invalid name used? " + name + " is not a known column in " + mName);
-		}
+			cerr << "Invalid name used '" + name + "' is not a known column in " + mName << endl;
 	}
 	
 	return result;

src/PDB2CifRemark3.cpp

@@ -1345,8 +1345,6 @@ bool Remark3Parser::parse(const string& expMethod, PDBRecord* r, cif::Datablock&
 	{
 		string program(p->begin(), p->end());
 
-		unique_ptr<Remark3Parser> parser;
-
 		if (ba::starts_with(program, "BUSTER"))
 			tryParser(new BUSTER_TNT_Remark3Parser(program, expMethod, r, db));
 		else if (ba::starts_with(program, "CNS") or ba::starts_with(program, "CNX"))
@@ -1373,6 +1371,28 @@ bool Remark3Parser::parse(const string& expMethod, PDBRecord* r, cif::Datablock&
 			cerr << "Skipping unknown program (" << program << ") in REMARK 3" << endl;
 	}
 
+	if (scores.empty())
+	{
+		cerr << "Unknown program in REMARK 3, trying all parsers to see if there is a match" << endl;
+		
+		for (auto p = make_split_iterator(line, ba::first_finder(", "));
+			not p.eof(); ++p)
+		{
+			string program(p->begin(), p->end());
+	
+			tryParser(new BUSTER_TNT_Remark3Parser(program, expMethod, r, db));
+			tryParser(new CNS_Remark3Parser(program, expMethod, r, db));
+			tryParser(new PHENIX_Remark3Parser(program, expMethod, r, db));
+			tryParser(new NUCLSQ_Remark3Parser(program, expMethod, r, db));
+			tryParser(new PROLSQ_Remark3Parser(program, expMethod, r, db));
+			tryParser(new REFMAC_Remark3Parser(program, expMethod, r, db));
+			tryParser(new REFMAC5_Remark3Parser(program, expMethod, r, db));
+			tryParser(new SHELXL_Remark3Parser(program, expMethod, r, db));
+			tryParser(new TNT_Remark3Parser(program, expMethod, r, db));
+			tryParser(new XPLOR_Remark3Parser(program, expMethod, r, db));
+		}
+	}
+
 	bool result = false;
 
 	if (not scores.empty())