rename item from range_1 to range_id_1

Update dictionary extensions to reflect changes in output

mmcif_pdbx/dssp-extension.dic

@@ -477,6 +477,9 @@ save_dssp_struct_ladder
 ;
 ;
 	_dssp_struct_ladder.id                        A      
+	_dssp_struct_ladder.sheet_id                  A
+	_dssp_struct_ladder.range_1                   A
+	_dssp_struct_ladder.range_2                   B
 	_dssp_struct_ladder.type                      anti-parallel        
 	_dssp_struct_ladder.beg_1_label_comp_id       GLY                       
 	_dssp_struct_ladder.beg_1_label_asym_id       A                       
@@ -520,6 +523,39 @@ save__dssp_struct_ladder.id
 	_item_type.code          code
 	save_
 
+save__dssp_struct_ladder.sheet_id
+	_item.description
+;	This data item is a pointer to _struct_sheet.id in the
+	STRUCT_SHEET category.
+;
+	_item.name               '_dssp_struct_ladder.id'
+	_item.category_id        dssp_struct_ladder
+	_item.mandatory_code     yes
+	_item_type.code          code
+	save_
+
+save__dssp_struct_ladder.range_id_1
+	_item.description
+;   This data item is a pointer to _struct_sheet_range.id in
+    the STRUCT_SHEET_RANGE category.
+;
+	_item.name               '_dssp_struct_ladder.id'
+	_item.category_id        dssp_struct_ladder
+	_item.mandatory_code     yes
+	_item_type.code          code
+	save_
+
+save__dssp_struct_ladder.range_id_2
+	_item.description
+;   This data item is a pointer to _struct_sheet_range.id in
+    the STRUCT_SHEET_RANGE category.
+;
+	_item.name               '_dssp_struct_ladder.id'
+	_item.category_id        dssp_struct_ladder
+	_item.mandatory_code     yes
+	_item_type.code          code
+	save_
+
 save__dssp_struct_ladder.type
 	_item.description
 ;	The type of the ladder, be it parallel or anti-parallel
@@ -1466,9 +1502,10 @@ save_dssp_struct_summary
 	_dssp_struct_summary.helix_pp               .     
 	_dssp_struct_summary.bend                   S 
 	_dssp_struct_summary.chirality              +      
+	_dssp_struct_summary.sheet                  .  
+	_dssp_struct_summary.strand                 .
 	_dssp_struct_summary.ladder_1               .     
 	_dssp_struct_summary.ladder_2               .     
-	_dssp_struct_summary.sheet                  .  
 	_dssp_struct_summary.accessibility         23.1           
 	_dssp_struct_summary.TCO                    0.940
 	_dssp_struct_summary.kappa                  73.9  
@@ -1655,31 +1692,43 @@ save__dssp_struct_summary.chirality
 	                         '-'
 	save_
 
-save__dssp_struct_summary.ladder_1
+save__dssp_struct_summary.sheet
 	_item.description
-;	Label for the first beta bridge of which this residue is part.
+;   This data item is a pointer to _struct_sheet.id in
+    the STRUCT_SHEET category.
 ;
-	_item.name             '_dssp_struct_summary.ladder_1'
+	_item.name             '_dssp_struct_summary.sheet'
 	_item.category         dssp_struct_summary
 	_item.mandatory_code   no
 	_item_type.code        code
 	save_
 
-save__dssp_struct_summary.ladder_2
+save__dssp_struct_summary.strand
 	_item.description
-;	Label for the second beta bridge of which this residue is part.
+;   This data item is a pointer to _struct_sheet_range.id in
+    the STRUCT_SHEET_RANGE category.
 ;
-	_item.name             '_dssp_struct_summary.ladder_2'
+	_item.name             '_dssp_struct_summary.sheet'
 	_item.category         dssp_struct_summary
 	_item.mandatory_code   no
 	_item_type.code        code
 	save_
 
-save__dssp_struct_summary.sheet
+save__dssp_struct_summary.ladder_1
 	_item.description
-;	Label for the sheet of which this residue is part.
+;	Label for the first beta bridge of which this residue is part.
 ;
-	_item.name             '_dssp_struct_summary.sheet'
+	_item.name             '_dssp_struct_summary.ladder_1'
+	_item.category         dssp_struct_summary
+	_item.mandatory_code   no
+	_item_type.code        code
+	save_
+
+save__dssp_struct_summary.ladder_2
+	_item.description
+;	Label for the second beta bridge of which this residue is part.
+;
+	_item.name             '_dssp_struct_summary.ladder_2'
 	_item.category         dssp_struct_summary
 	_item.mandatory_code   no
 	_item_type.code        code

src/dssp-io.cpp

@@ -818,8 +818,8 @@ void writeLadders(cif::datablock &db, const dssp &dssp)
 		dssp_struct_ladder.emplace({
 			{ "id", cif::cif_id_for_number(l.ladder) },
 			{ "sheet_id", cif::cif_id_for_number(l.sheet) },
-			{ "range_1", cif::cif_id_for_number(beg1.strand() - 1) },
-			{ "range_2", cif::cif_id_for_number(beg2.strand() - 1) },
+			{ "range_id_1", cif::cif_id_for_number(beg1.strand() - 1) },
+			{ "range_id_2", cif::cif_id_for_number(beg2.strand() - 1) },
 			{ "type", l.parallel ? "parallel" : "anti-parallel" },
 
 			{ "beg_1_label_comp_id", beg1.compound_id() },
@@ -951,7 +951,10 @@ void writeSummary(cif::datablock &db, const dssp &dssp)
 
 	// prime the category with the field labels we need, this is to ensure proper order in writing out the data.
 
-	for (auto label : { "entry_id", "label_comp_id", "label_asym_id", "label_seq_id", "secondary_structure", "ss_bridge", "helix_3_10", "helix_alpha", "helix_pi", "helix_pp", "bend", "chirality", "sheet", "strand", "ladder_1", "ladder_2", "accessibility", "TCO", "kappa", "alpha", "phi", "psi", "x_ca", "y_ca", "z_ca"})
+	for (auto label : { "entry_id", "label_comp_id", "label_asym_id", "label_seq_id", "secondary_structure",
+			"ss_bridge", "helix_3_10", "helix_alpha", "helix_pi", "helix_pp", "bend", "chirality", "sheet",
+			"strand", "ladder_1", "ladder_2", "accessibility", "TCO", "kappa", "alpha", "phi", "psi",
+			"x_ca", "y_ca", "z_ca"})
 		dssp_struct_summary.add_column(label);
 
 	for (auto res : dssp)

test/unit-test-dssp.cpp

@@ -226,3 +226,18 @@ BOOST_AUTO_TEST_CASE(dssp_2)
 		BOOST_CHECK_EQUAL((char)ri.type(), secstr.front());
 	}
 }
+
+// --------------------------------------------------------------------
+
+BOOST_AUTO_TEST_CASE(dssp_3)
+{
+	cif::file f(gTestDir / "1cbs.cif.gz");
+
+	BOOST_ASSERT(f.is_valid());
+
+	dssp dssp(f.front(), 1, 3, true);
+
+	dssp.annotate(f.front(), true, true);
+
+	BOOST_TEST(f.is_valid());
+}
\ No newline at end of file