add tests for potential file reader and untils functions (22d8d0d0) · Commits · 郑智淋 / lammps

unittest/formats/test_potential_file_reader.cpp

+44 −1

Original line number	Diff line number	Diff line
		@@ -76,7 +76,7 @@ protected:
		}
		};

		TEST_F(PotentialFileReaderTest, Si)
		TEST_F(PotentialFileReaderTest, Sw)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units metal");
		@@ -208,6 +208,49 @@ TEST_F(PotentialFileReaderTest, Vashishta)
		ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE);
		}

		TEST_F(PotentialFileReaderTest, UnitConvert)
		{
		PotentialFileReader *reader;
		int unit_convert, flag;

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units metal");
		reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		unit_convert = reader->get_unit_convert();
		ASSERT_EQ(unit_convert, 0);
		delete reader;

		if (!verbose) ::testing::internal::CaptureStdout();
		flag = utils::get_supported_conversions(utils::UNKNOWN);
		reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		unit_convert = reader->get_unit_convert();
		ASSERT_EQ(unit_convert, 0);
		delete reader;

		if (!verbose) ::testing::internal::CaptureStdout();
		flag = utils::get_supported_conversions(utils::ENERGY);
		reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		unit_convert = reader->get_unit_convert();
		ASSERT_EQ(unit_convert, 0);
		delete reader;

		if (!verbose) ::testing::internal::CaptureStdout();
		flag = utils::get_supported_conversions(utils::ENERGY);
		lmp->input->one("units real");
		reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		unit_convert = reader->get_unit_convert();
		ASSERT_EQ(unit_convert, utils::METAL2REAL);
		delete reader;
		}

		int main(int argc, char **argv)
		{
		MPI_Init(&argc, &argv);

unittest/utils/test_utils.cpp

+22 −0

Original line number	Diff line number	Diff line
		@@ -341,3 +341,25 @@ TEST(Utils, potential_file)
		remove("ctest1.txt");
		remove("ctest2.txt");
		}

		TEST(Utils, unit_conversion)
		{
		double factor;
		int flag;

		flag = utils::get_supported_conversions(utils::UNKNOWN);
		ASSERT_EQ(flag, utils::NOCONVERT);
		flag = utils::get_supported_conversions(utils::ENERGY);
		ASSERT_EQ(flag, utils::METAL2REAL \| utils::REAL2METAL);

		factor = utils::get_conversion_factor(utils::UNKNOWN, 1 << 30 - 1);
		ASSERT_DOUBLE_EQ(factor, 0.0);
		factor = utils::get_conversion_factor(utils::UNKNOWN, utils::NOCONVERT);
		ASSERT_DOUBLE_EQ(factor, 0.0);
		factor = utils::get_conversion_factor(utils::ENERGY, utils::NOCONVERT);
		ASSERT_DOUBLE_EQ(factor, 1.0);
		factor = utils::get_conversion_factor(utils::ENERGY, utils::METAL2REAL);
		ASSERT_DOUBLE_EQ(factor, 23.060549);
		factor = utils::get_conversion_factor(utils::ENERGY, utils::REAL2METAL);
		ASSERT_DOUBLE_EQ(factor, 1.0 / 23.060549);
		}

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