Add code to get long chain labels from structure.

mittinatten · Dec 13, 2023 · cf92868 · cf92868
1 parent a8a15cc
commit cf92868
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Showing 3 changed files with 52 additions and 1 deletion.
diff --git a/src/freesasa.h b/src/freesasa.h
@@ -1002,6 +1002,28 @@ freesasa_structure_get_chains(const freesasa_structure *structure,
 const char *
 freesasa_structure_chain_labels(const freesasa_structure *structure);
 
+/**
+    Get number of chains in structure
+
+    @param structure The structure.
+    @return number of chains
+
+    @ingroup structure
+ */
+int freesasa_structure_number_chains(const freesasa_structure *structure);
+
+/**
+    Get label of given chain (auth_asym_id)
+
+    @param structure The structure.
+    @param index Index of chain
+    @return chain-label
+
+    @ingroup structure
+ */
+const char *
+freesasa_structure_chain_label(const freesasa_structure *structure, int index);
+
 /**
     Get number of atoms.
 

diff --git a/src/structure.c b/src/structure.c
@@ -1016,6 +1016,22 @@ freesasa_structure_chain_labels(const freesasa_structure *structure)
     return structure->chains.short_labels;
 }
 
+int freesasa_structure_number_chains(const freesasa_structure *structure)
+{
+    assert(structure);
+
+    return structure->chains.n;
+}
+
+const char *
+freesasa_structure_chain_label(const freesasa_structure *structure, int index)
+{
+    assert(structure);
+    assert(index >= 0 && index < structure->chains.n);
+
+    return structure->chains.labels[index];
+}
+
 const coord_t *
 freesasa_structure_xyz(const freesasa_structure *structure)
 {

diff --git a/tests/test_structure.c b/tests/test_structure.c
@@ -123,6 +123,8 @@ END_TEST
 START_TEST(test_cif)
 {
     int first, last;
+    const char *const *chain_labels;
+
     s = freesasa_structure_new();
     for (int i = 0; i < N; ++i) {
         struct freesasa_cif_atom_lcl atom = {
@@ -162,7 +164,7 @@ START_TEST(test_cif)
 
     struct freesasa_cif_atom_lcl atom = {
         .group_PDB = "",
-        .auth_asym_id = lcl[0],
+        .auth_asym_id = "BBB",
         .auth_seq_id = rnu[0],
         .pdbx_PDB_ins_code = "A",
         .auth_comp_id = rna[0],
@@ -177,6 +179,17 @@ START_TEST(test_cif)
     ck_assert_int_eq(freesasa_structure_add_cif_atom_lcl(s, &atom, NULL, 0),
                      FREESASA_SUCCESS);
     ck_assert_str_eq(freesasa_structure_atom_res_number(s, N), "   1A");
+
+    ck_assert_int_eq(freesasa_structure_chain_atoms_lcl(s, "BBB", &first, &last), FREESASA_SUCCESS);
+    ck_assert_int_eq(first, N);
+    ck_assert_int_eq(last, N);
+    ck_assert_int_eq(freesasa_structure_chain_residues_lcl(s, "BBB", &first, &last), FREESASA_SUCCESS);
+    ck_assert_int_eq(first, 2);
+    ck_assert_int_eq(last, 2);
+
+    ck_assert_int_eq(freesasa_structure_number_chains(s), 2);
+    ck_assert_str_eq(freesasa_structure_chain_label(s, 0), lcl[0]);
+    ck_assert_str_eq(freesasa_structure_chain_label(s, 1), "BBB");
 }
 
 double a2r(const char *rn, const char *am)