Add tests for permutation utils

Author: JanCBrammer

INCHI-1-TEST/tests/test_unit/test_permutation_util.cpp

@@ -0,0 +1,110 @@
+#include <gtest/gtest.h>
+
+extern "C"
+{
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/inpdef.h"
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/ichi_io.h"
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/ichimain.h"
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/permutation_util.h"
+}
+
+TEST(permutation_util_testing, test_OrigAtData_Permute)
+{
+
+    // 1. Populate atom data
+
+    INCHI_IOSTREAM input_stream;
+    const char *molblock =
+        "\n"
+        "  InChIV10                                     \n"
+        "\n"
+        "  5  4  0  0  0  0  0  0  0  0  1 V2000\n"
+        "    1.2124    0.0000    0.0000 O   0  0  0     0  0  0  0  0  0\n"
+        "    2.4249    0.7000    0.0000 C   0  0  0     0  0  0  0  0  0\n"
+        "    3.6373    0.0000    0.0000 C   0  0  0     0  0  0  0  0  0\n"
+        "    2.4249    2.1000    0.0000 O   0  0  0     0  0  0  0  0  0\n"
+        "    0.0000    0.7000    0.0000 Y   0  0  0     0  0  0  0  0  0\n"
+        "  1  2  1  0  0  0  0\n"
+        "  1  5  1  0  0  0  0\n"
+        "  2  3  1  0  0  0  0\n"
+        "  2  4  2  0  0  0  0\n"
+        "M  END\n"
+        "$$$$\n";
+    inchi_ios_init(&input_stream, INCHI_IOS_TYPE_STRING, nullptr);
+    inchi_ios_print_nodisplay(&input_stream, molblock);
+
+    ORIG_ATOM_DATA atom_data{};
+    INCHI_MODE input_atom_flags = 0;
+    int struct_read_error = 0;
+
+    int num_atoms = 0;
+    num_atoms = CreateOrigInpDataFromMolfile(
+        &input_stream,
+        &atom_data,
+        0,
+        0,
+        0,
+        0,
+        0,
+        nullptr,
+        nullptr,
+        nullptr,
+        nullptr,
+        &input_atom_flags,
+        &struct_read_error,
+        nullptr,
+        0);
+
+    ASSERT_EQ(num_atoms, 5);
+
+    // 2. Permute atom indices
+
+    ORIG_ATOM_DATA permuted_atom_data{};
+
+    int duplication_failed = 0;
+    duplication_failed = OrigAtData_Duplicate(&permuted_atom_data, &atom_data);
+
+    int permutation_mapping[num_atoms];
+    for (int i = 0; i < num_atoms; i++)
+    {
+        permutation_mapping[i] = i;
+    }
+    shuffle((void *)permutation_mapping, num_atoms, sizeof(int));
+    OrigAtData_Permute(&permuted_atom_data, &atom_data, permutation_mapping);
+
+    // 3. Write molfile with permuted atom indices
+
+    INCHI_IOSTREAM output_stream{}, permuted_output_stream{};
+    inchi_ios_init(&output_stream, INCHI_IOS_TYPE_STRING, nullptr);
+    inchi_ios_init(&permuted_output_stream, INCHI_IOS_TYPE_STRING, nullptr);
+
+    int return_code = 0;
+    return_code = OrigAtData_WriteToSDfile(
+        &atom_data,
+        &output_stream,
+        nullptr,
+        nullptr,
+        0,
+        0,
+        nullptr,
+        nullptr);
+    return_code = OrigAtData_WriteToSDfile(
+        &permuted_atom_data,
+        &permuted_output_stream,
+        nullptr,
+        nullptr,
+        0,
+        0,
+        nullptr,
+        nullptr);
+
+    INCHI_IOSTREAM *output_file = &output_stream;
+    INCHI_IOSTREAM *permuted_output_file = &permuted_output_stream;
+
+    printf("Initial molblock:\n%s\n", molblock);
+    printf("Initial molfile:\n%s\n", output_file->s.pStr);
+    printf("Permuted molfile:\n%s\n", permuted_output_file->s.pStr);
+
+    EXPECT_STREQ(molblock, output_file->s.pStr);
+    EXPECT_STRNE(output_file->s.pStr, permuted_output_file->s.pStr);
+}