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| #include "Test.h" | ||
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| #include "CifFile.h" | ||
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| using namespace pymol::test; | ||
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| const char* SAMPLE_CIF_STR = R"""( | ||
| data_FOO | ||
| _cat1.key1 noquotes | ||
| _cat1.key2 "two words" | ||
| _cat1.key3 ? # unknown | ||
| _cat1.key4 . # inapplicable | ||
| _cat1.KEY5 "UPPER CASE key" | ||
| loop_ | ||
| _cat2.key1 | ||
| _cat2.key2 | ||
| _cat2.key3 | ||
| _cat2.key4 | ||
| 10 0.1 . foo | ||
| 11 0.2 ? "TWO WORDS" | ||
| 12 ? ? | ||
| ;multi | ||
| line | ||
| value | ||
| ; . 0.4 . . | ||
| data_bar | ||
| data_baz | ||
| _undotted_key "why not" | ||
| _typed_float1 1.23(45)e3 | ||
| _typed_float2 1.234(5)e1 | ||
| _typed_float3 1.23456789 | ||
| )"""; | ||
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| TEST_CASE("misc", "[CifFile]") | ||
| { | ||
| // syntax 1 | ||
| pymol::cif_file cf1(nullptr, SAMPLE_CIF_STR); | ||
| // syntax 2 (requires move constructor) | ||
| auto cf2 = pymol::cif_file(nullptr, SAMPLE_CIF_STR); | ||
| // move assign | ||
| pymol::cif_file cf3; | ||
| cf3 = pymol::cif_file(nullptr, SAMPLE_CIF_STR); | ||
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| // check all three instances have same data | ||
| REQUIRE(cf1.datablocks().size() == 3); | ||
| REQUIRE(cf2.datablocks().size() == 3); | ||
| REQUIRE(cf3.datablocks().size() == 3); | ||
| REQUIRE(cf1.datablocks()[2].get_opt("_undotted_key")->as_s() == std::string("why not")); | ||
| REQUIRE(cf2.datablocks()[2].get_opt("_undotted_key")->as_s() == std::string("why not")); | ||
| REQUIRE(cf3.datablocks()[2].get_opt("_undotted_key")->as_s() == std::string("why not")); | ||
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| auto& blocks = cf1.datablocks(); | ||
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| REQUIRE(blocks[0].code() == std::string("FOO")); | ||
| REQUIRE(blocks[1].code() == std::string("bar")); | ||
| REQUIRE(blocks[2].code() == std::string("baz")); | ||
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| auto* data = &blocks.front(); | ||
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| REQUIRE(data->get_arr("_cat1.key3") != nullptr); | ||
| REQUIRE(data->get_arr("_cat1.key3") == data->get_opt("_cat1.key3")); | ||
| REQUIRE(data->get_arr("_cat1.key6") == nullptr); | ||
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| REQUIRE(data->get_opt("_cat1.key1")->is_missing() == false); | ||
| REQUIRE(data->get_opt("_cat1.key2")->is_missing() == false); | ||
| REQUIRE(data->get_opt("_cat1.key3")->is_missing()); | ||
| REQUIRE(data->get_opt("_cat1.key4")->is_missing()); | ||
| REQUIRE(data->get_opt("_cat1.key5")->is_missing() == false); | ||
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| REQUIRE(data->get_opt("_cat1.key4")->is_missing_all()); | ||
| REQUIRE(data->get_opt("_cat1.key5")->is_missing_all() == false); | ||
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| // looped data | ||
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| REQUIRE(data->get_opt("_cat2.key1")->is_missing_all() == false); | ||
| REQUIRE(data->get_opt("_cat2.key3")->is_missing_all()); | ||
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| // template getters | ||
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| std::vector<int> vec1{10, 11, 12, 0}; | ||
| std::vector<float> vec2{0.1f, 0.2f, 99.f, 0.4f}; | ||
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| REQUIRE(data->get_opt("_cat2.key1")->to_vector<int>() == vec1); | ||
| REQUIRE(data->get_opt("_cat2.key2")->to_vector<float>(99.f) == vec2); | ||
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| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(0) == "foo"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(1) == "TWO WORDS"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(2) == "multi\nline\nvalue"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(3) == ""); | ||
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| REQUIRE(data->get_opt("_cat2.key4")->as<const char*>(0) == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<const char*>(3) == nullptr); | ||
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| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>()[0] == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>()[3] == nullptr); | ||
| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>("ABC")[0] == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>("ABC")[3] == std::string("ABC")); | ||
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| // type deducted from default value | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as(0, 99) / 3 == 3); // int | ||
| REQUIRE(data->get_opt("_cat2.key1")->as(0, 99) / 3 != Approx(10. / 3.)); // int | ||
| REQUIRE(data->get_opt("_cat2.key1")->as(0, 99.) / 3 == Approx(10. / 3.)); // double | ||
| REQUIRE(data->get_opt("_cat2.key2")->as(0, 99.) == 0.1); | ||
| REQUIRE(data->get_opt("_cat2.key3")->as(0, 99.f) == 99.f); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as(0, std::string("type deducted")) == "foo"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as(3, std::string("type deducted")) == "type deducted"); | ||
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| // as_X getters | ||
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| REQUIRE(data->get_opt("_cat2.key4")->as_s(0, "ABC") == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as_s(3, "ABC") == std::string("ABC")); // missing | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as_i(0, 99) == 10); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_i(1, 99) == 11); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_i(3, 99) == 99); // missing | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as_d(0, 99.) == 10.); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_d(1, 99.) == 11.); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_d(3, 99.) == 99.); // missing | ||
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| REQUIRE(data->get_opt("_cat2.key2")->as_d(0, 99.) == 0.1); | ||
| REQUIRE(data->get_opt("_cat2.key2")->as_d(2, 99.) == 99.f); // missing | ||
| REQUIRE(data->get_opt("_cat2.key2")->as_d(3, 99.) == 0.4); | ||
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| // out of bounds is default | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as_i(50, 99) == 99); | ||
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| // alternate names | ||
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| REQUIRE(data->get_opt("_cat2.key1", "_other_name")->as_i(0, 99) == 10); | ||
| REQUIRE(data->get_opt("_other_name", "_cat2.key1")->as_i(0, 99) == 10); | ||
| REQUIRE(data->get_opt("_other_name", "_cat2_key1")->as_i(0, 99) == 99); | ||
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| // wildcard lookup | ||
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| REQUIRE(data->get_arr("_cat2_key1") == nullptr); | ||
| REQUIRE(data->get_opt("_cat2?key1")->as_i(0, 99) == 10); | ||
| REQUIRE(blocks[2].get_arr("_undotted.key") == nullptr); | ||
| REQUIRE(blocks[2].get_opt("_undotted?key")->as_s() == std::string("why not")); | ||
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| // float parsing | ||
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| REQUIRE(blocks[2].get_opt("_typed_float1")->as<float>() == Approx(1230.f)); | ||
| REQUIRE(blocks[2].get_opt("_typed_float1")->as<double>() == Approx(1230.00000)); | ||
| REQUIRE(blocks[2].get_opt("_typed_float2")->as<double>() == Approx(12.3400000)); | ||
| REQUIRE(blocks[2].get_opt("_typed_float3")->as<double>() == Approx(1.23456789)); | ||
| } | ||
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| // vi:sw=2:expandtab | ||
| #include "Test.h" | ||
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| #include "CifFile.h" | ||
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| using namespace pymol::test; | ||
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| const char* SAMPLE_CIF_STR = R"""( | ||
| data_FOO | ||
| _cat1.key1 noquotes | ||
| _cat1.key2 "two words" | ||
| _cat1.key3 ? # unknown | ||
| _cat1.key4 . # inapplicable | ||
| _cat1.KEY5 "UPPER CASE key" | ||
| loop_ | ||
| _cat2.key1 | ||
| _cat2.key2 | ||
| _cat2.key3 | ||
| _cat2.key4 | ||
| 10 0.1 . foo | ||
| 11 0.2 ? "TWO WORDS" | ||
| 12 ? ? | ||
| ;multi | ||
| line | ||
| value | ||
| ; . 0.4 . . | ||
| data_bar | ||
| data_baz | ||
| _undotted_key "why not" | ||
| _typed_float1 1.23(45)e3 | ||
| _typed_float2 1.234(5)e1 | ||
| _typed_float3 1.23456789 | ||
| )"""; | ||
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| TEST_CASE("misc", "[CifFile]") | ||
| { | ||
| // syntax 1 | ||
| pymol::cif_file cf1(nullptr, SAMPLE_CIF_STR); | ||
| // syntax 2 (requires move constructor) | ||
| auto cf2 = pymol::cif_file(nullptr, SAMPLE_CIF_STR); | ||
| // move assign | ||
| pymol::cif_file cf3; | ||
| cf3 = pymol::cif_file(nullptr, SAMPLE_CIF_STR); | ||
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| // check all three instances have same data | ||
| REQUIRE(cf1.datablocks().size() == 3); | ||
| REQUIRE(cf2.datablocks().size() == 3); | ||
| REQUIRE(cf3.datablocks().size() == 3); | ||
| REQUIRE(cf1.datablocks().find("baz")->second.get_opt("_undotted_key")->as_s() == std::string("why not")); | ||
| REQUIRE(cf2.datablocks().find("baz")->second.get_opt("_undotted_key")->as_s() == std::string("why not")); | ||
| REQUIRE(cf3.datablocks().find("baz")->second.get_opt("_undotted_key")->as_s() == std::string("why not")); | ||
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| auto& blocks = cf1.datablocks(); | ||
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| REQUIRE(blocks.find("FOO")->second.code() == std::string("FOO")); | ||
| REQUIRE(blocks.find("bar")->second.code() == std::string("bar")); | ||
| REQUIRE(blocks.find("baz")->second.code() == std::string("baz")); | ||
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| auto* data = &blocks.find("FOO")->second; | ||
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| REQUIRE(data->get_arr("_cat1.key3") != nullptr); | ||
| REQUIRE(data->get_arr("_cat1.key3") == data->get_opt("_cat1.key3")); | ||
| REQUIRE(data->get_arr("_cat1.key6") == nullptr); | ||
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| REQUIRE(data->get_opt("_cat1.key1")->is_missing() == false); | ||
| REQUIRE(data->get_opt("_cat1.key2")->is_missing() == false); | ||
| REQUIRE(data->get_opt("_cat1.key3")->is_missing()); | ||
| REQUIRE(data->get_opt("_cat1.key4")->is_missing()); | ||
| REQUIRE(data->get_opt("_cat1.key5")->is_missing() == false); | ||
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| REQUIRE(data->get_opt("_cat1.key4")->is_missing_all()); | ||
| REQUIRE(data->get_opt("_cat1.key5")->is_missing_all() == false); | ||
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| // looped data | ||
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| REQUIRE(data->get_opt("_cat2.key1")->is_missing_all() == false); | ||
| REQUIRE(data->get_opt("_cat2.key3")->is_missing_all()); | ||
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| // template getters | ||
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| std::vector<int> vec1{10, 11, 12, 0}; | ||
| std::vector<float> vec2{0.1f, 0.2f, 99.f, 0.4f}; | ||
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| REQUIRE(data->get_opt("_cat2.key1")->to_vector<int>() == vec1); | ||
| REQUIRE(data->get_opt("_cat2.key2")->to_vector<float>(99.f) == vec2); | ||
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| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(0) == "foo"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(1) == "TWO WORDS"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(2) == "multi\nline\nvalue"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<std::string>(3) == ""); | ||
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| REQUIRE(data->get_opt("_cat2.key4")->as<const char*>(0) == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as<const char*>(3) == nullptr); | ||
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| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>()[0] == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>()[3] == nullptr); | ||
| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>("ABC")[0] == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->to_vector<const char*>("ABC")[3] == std::string("ABC")); | ||
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| // type deducted from default value | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as(0, 99) / 3 == 3); // int | ||
| REQUIRE(data->get_opt("_cat2.key1")->as(0, 99) / 3 != Approx(10. / 3.)); // int | ||
| REQUIRE(data->get_opt("_cat2.key1")->as(0, 99.) / 3 == Approx(10. / 3.)); // double | ||
| REQUIRE(data->get_opt("_cat2.key2")->as(0, 99.) == 0.1); | ||
| REQUIRE(data->get_opt("_cat2.key3")->as(0, 99.f) == 99.f); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as(0, std::string("type deducted")) == "foo"); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as(3, std::string("type deducted")) == "type deducted"); | ||
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| // as_X getters | ||
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| REQUIRE(data->get_opt("_cat2.key4")->as_s(0, "ABC") == std::string("foo")); | ||
| REQUIRE(data->get_opt("_cat2.key4")->as_s(3, "ABC") == std::string("ABC")); // missing | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as_i(0, 99) == 10); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_i(1, 99) == 11); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_i(3, 99) == 99); // missing | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as_d(0, 99.) == 10.); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_d(1, 99.) == 11.); | ||
| REQUIRE(data->get_opt("_cat2.key1")->as_d(3, 99.) == 99.); // missing | ||
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| REQUIRE(data->get_opt("_cat2.key2")->as_d(0, 99.) == 0.1); | ||
| REQUIRE(data->get_opt("_cat2.key2")->as_d(2, 99.) == 99.f); // missing | ||
| REQUIRE(data->get_opt("_cat2.key2")->as_d(3, 99.) == 0.4); | ||
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| // out of bounds is default | ||
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| REQUIRE(data->get_opt("_cat2.key1")->as_i(50, 99) == 99); | ||
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| // alternate names | ||
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| REQUIRE(data->get_opt("_cat2.key1", "_other_name")->as_i(0, 99) == 10); | ||
| REQUIRE(data->get_opt("_other_name", "_cat2.key1")->as_i(0, 99) == 10); | ||
| REQUIRE(data->get_opt("_other_name", "_cat2_key1")->as_i(0, 99) == 99); | ||
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| // wildcard lookup | ||
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| REQUIRE(data->get_arr("_cat2_key1") == nullptr); | ||
| REQUIRE(data->get_opt("_cat2?key1")->as_i(0, 99) == 10); | ||
| REQUIRE(blocks.find("baz")->second.get_arr("_undotted.key") == nullptr); | ||
| REQUIRE(blocks.find("baz")->second.get_opt("_undotted?key")->as_s() == std::string("why not")); | ||
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| // float parsing | ||
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| REQUIRE(blocks.find("baz")->second.get_opt("_typed_float1")->as<float>() == Approx(1230.f)); | ||
| REQUIRE(blocks.find("baz")->second.get_opt("_typed_float1")->as<double>() == Approx(1230.00000)); | ||
| REQUIRE(blocks.find("baz")->second.get_opt("_typed_float2")->as<double>() == Approx(12.3400000)); | ||
| REQUIRE(blocks.find("baz")->second.get_opt("_typed_float3")->as<double>() == Approx(1.23456789)); | ||
| } | ||
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| // vi:sw=2:expandtab |