complete lattice testers and start with regions+lattice+create_atoms (f8c7c131) · Commits · 郑智淋 / lammps

unittest/commands/test_lattice_region.cpp

+264 −2

Original line number	Diff line number	Diff line
		@@ -11,6 +11,7 @@
		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include "atom.h"
		#include "domain.h"
		#include "fmt/format.h"
		#include "info.h"
		@@ -112,12 +113,23 @@ TEST_F(LatticeRegionTest, lattice_none)
		TEST_F(LatticeRegionTest, lattice_sc)
		{
		::testing::internal::CaptureStdout();
		lmp->input->one("lattice sc 2.0");
		lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0");
		auto output = ::testing::internal::GetCapturedStdout();
		if (verbose) std::cout << output;
		ASSERT_THAT(output, MatchesRegex(".Lattice spacing in x,y,z = 2.0 2.0* 2.0."));
		ASSERT_THAT(output, MatchesRegex(".Lattice spacing in x,y,z = 1.50 2.0* 3.0."));

		auto lattice = lmp->domain->lattice;
		ASSERT_EQ(lattice->xlattice, 1.5);
		ASSERT_EQ(lattice->ylattice, 2.0);
		ASSERT_EQ(lattice->zlattice, 3.0);

		::testing::internal::CaptureStdout();
		lmp->input->one("lattice sc 2.0");
		output = ::testing::internal::GetCapturedStdout();
		if (verbose) std::cout << output;
		ASSERT_THAT(output, MatchesRegex(".Lattice spacing in x,y,z = 2.0 2.0* 2.0."));

		lattice = lmp->domain->lattice;
		ASSERT_EQ(lattice->style, Lattice::SC);
		ASSERT_EQ(lattice->xlattice, 2.0);
		ASSERT_EQ(lattice->ylattice, 2.0);
		@@ -143,6 +155,10 @@ TEST_F(LatticeRegionTest, lattice_sc)
		lmp->input->one("lattice sc 1.0 origin 1.0"););
		TEST_FAILURE(".ERROR: Expected floating point.",
		lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
		TEST_FAILURE(".ERROR: Lattice orient vectors are not orthogonal.",
		lmp->input->one("lattice sc 1.0 orient x 2 2 0"););
		TEST_FAILURE(".ERROR: Lattice orient vectors are not right-handed.",
		lmp->input->one("lattice sc 1.0 orient y 0 -1 0"););

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units lj");
		@@ -215,6 +231,98 @@ TEST_F(LatticeRegionTest, lattice_fcc)
		lmp->input->one("lattice fcc 1.0"););
		}

		TEST_F(LatticeRegionTest, lattice_hcp)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("lattice hcp 3.0 orient z 0 0 1");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		auto lattice = lmp->domain->lattice;
		ASSERT_EQ(lattice->style, Lattice::HCP);
		ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
		ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0));
		ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0 * sqrt(6.0));
		ASSERT_EQ(lattice->nbasis, 4);
		ASSERT_EQ(lattice->basis[0][0], 0.0);
		ASSERT_EQ(lattice->basis[0][1], 0.0);
		ASSERT_EQ(lattice->basis[0][2], 0.0);
		ASSERT_EQ(lattice->basis[1][0], 0.5);
		ASSERT_EQ(lattice->basis[1][1], 0.5);
		ASSERT_EQ(lattice->basis[1][2], 0.0);
		ASSERT_EQ(lattice->basis[2][0], 0.5);
		ASSERT_DOUBLE_EQ(lattice->basis[2][1], 5.0 / 6.0);
		ASSERT_EQ(lattice->basis[2][2], 0.5);
		ASSERT_EQ(lattice->basis[3][0], 0.0);
		ASSERT_DOUBLE_EQ(lattice->basis[3][1], 1.0 / 3.0);
		ASSERT_EQ(lattice->basis[3][2], 0.5);
		ASSERT_EQ(lattice->a1[0], 1.0);
		ASSERT_EQ(lattice->a1[1], 0.0);
		ASSERT_EQ(lattice->a1[2], 0.0);
		ASSERT_EQ(lattice->a2[0], 0.0);
		ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
		ASSERT_EQ(lattice->a2[2], 0.0);
		ASSERT_EQ(lattice->a3[0], 0.0);
		ASSERT_EQ(lattice->a3[1], 0.0);
		ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("dimension 2");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		TEST_FAILURE(".ERROR: Lattice style incompatible with simulation dimension.",
		lmp->input->one("lattice hcp 1.0"););
		}

		TEST_F(LatticeRegionTest, lattice_diamond)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		auto lattice = lmp->domain->lattice;
		ASSERT_EQ(lattice->style, Lattice::DIAMOND);
		ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
		ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889);
		ASSERT_DOUBLE_EQ(lattice->zlattice, 7.1014083110323973);
		ASSERT_EQ(lattice->nbasis, 8);
		ASSERT_EQ(lattice->basis[0][0], 0.0);
		ASSERT_EQ(lattice->basis[0][1], 0.0);
		ASSERT_EQ(lattice->basis[0][2], 0.0);
		ASSERT_EQ(lattice->basis[1][0], 0.0);
		ASSERT_EQ(lattice->basis[1][1], 0.5);
		ASSERT_EQ(lattice->basis[1][2], 0.5);
		ASSERT_EQ(lattice->basis[2][0], 0.5);
		ASSERT_EQ(lattice->basis[2][1], 0.0);
		ASSERT_EQ(lattice->basis[2][2], 0.5);
		ASSERT_EQ(lattice->basis[3][0], 0.5);
		ASSERT_EQ(lattice->basis[3][1], 0.5);
		ASSERT_EQ(lattice->basis[3][2], 0.0);
		ASSERT_EQ(lattice->basis[4][0], 0.25);
		ASSERT_EQ(lattice->basis[4][1], 0.25);
		ASSERT_EQ(lattice->basis[4][2], 0.25);
		ASSERT_EQ(lattice->basis[5][0], 0.25);
		ASSERT_EQ(lattice->basis[5][1], 0.75);
		ASSERT_EQ(lattice->basis[5][2], 0.75);
		ASSERT_EQ(lattice->basis[6][0], 0.75);
		ASSERT_EQ(lattice->basis[6][1], 0.25);
		ASSERT_EQ(lattice->basis[6][2], 0.75);
		ASSERT_EQ(lattice->basis[7][0], 0.75);
		ASSERT_EQ(lattice->basis[7][1], 0.75);
		ASSERT_EQ(lattice->basis[7][2], 0.25);
		ASSERT_EQ(lattice->a1[0], 1.0);
		ASSERT_EQ(lattice->a1[1], 0.0);
		ASSERT_EQ(lattice->a1[2], 0.0);
		ASSERT_EQ(lattice->a2[0], 0.0);
		ASSERT_EQ(lattice->a2[1], 1.0);
		ASSERT_EQ(lattice->a2[2], 0.0);
		ASSERT_EQ(lattice->a3[0], 0.0);
		ASSERT_EQ(lattice->a3[1], 0.0);
		ASSERT_EQ(lattice->a3[2], 1.0);

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("dimension 2");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		TEST_FAILURE(".ERROR: Lattice style incompatible with simulation dimension.",
		lmp->input->one("lattice diamond 1.0"););
		}

		TEST_F(LatticeRegionTest, lattice_sq)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		@@ -264,6 +372,160 @@ TEST_F(LatticeRegionTest, lattice_sq2)
		lmp->input->one("lattice sq2 1.0"););
		}

		TEST_F(LatticeRegionTest, lattice_hex)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("dimension 2");
		lmp->input->one("lattice hex 2.0");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		auto lattice = lmp->domain->lattice;
		ASSERT_EQ(lattice->style, Lattice::HEX);
		ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
		ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544);
		ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
		ASSERT_EQ(lattice->nbasis, 2);
		ASSERT_EQ(lattice->basis[0][0], 0.0);
		ASSERT_EQ(lattice->basis[0][1], 0.0);
		ASSERT_EQ(lattice->basis[0][2], 0.0);
		ASSERT_EQ(lattice->basis[1][0], 0.5);
		ASSERT_EQ(lattice->basis[1][1], 0.5);
		ASSERT_EQ(lattice->basis[1][2], 0.0);
		ASSERT_EQ(lattice->a1[0], 1.0);
		ASSERT_EQ(lattice->a1[1], 0.0);
		ASSERT_EQ(lattice->a1[2], 0.0);
		ASSERT_EQ(lattice->a2[0], 0.0);
		ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
		ASSERT_EQ(lattice->a2[2], 0.0);
		ASSERT_EQ(lattice->a3[0], 0.0);
		ASSERT_EQ(lattice->a3[1], 0.0);
		ASSERT_EQ(lattice->a3[2], 1.0);

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("dimension 3");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		TEST_FAILURE(".ERROR: Lattice style incompatible with simulation dimension.",
		lmp->input->one("lattice hex 1.0"););
		}

		TEST_F(LatticeRegionTest, lattice_custom)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("variable a equal 4.34");
		lmp->input->one("variable b equal $a*sqrt(3.0)");
		lmp->input->one("variable c equal $a*sqrt(8.0/3.0)");
		lmp->input->one("variable t equal 1.0/3.0");
		lmp->input->one("variable f equal 5.0/6.0");
		lmp->input->one("lattice custom 1.0 "
		"a1 $a 0.0 0.0 "
		"a2 0.0 $b 0.0 "
		"a3 0.0 0.0 $c "
		"basis 0.0 0.0 0.0 "
		"basis 0.5 0.5 0.0 "
		"basis $t 0.0 0.5 "
		"basis $f 0.5 0.5 "
		"basis 0.0 0.0 0.625 "
		"basis 0.5 0.5 0.625 "
		"basis $t 0.0 0.125 "
		"basis $f 0.5 0.125 ");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		auto lattice = lmp->domain->lattice;
		ASSERT_EQ(lattice->style, Lattice::CUSTOM);
		EXPECT_DOUBLE_EQ(lattice->xlattice, 4.34);
		EXPECT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0));
		EXPECT_DOUBLE_EQ(lattice->zlattice, 4.34 * sqrt(8.0 / 3.0));
		ASSERT_EQ(lattice->nbasis, 8);
		EXPECT_DOUBLE_EQ(lattice->basis[0][0], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[0][1], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[0][2], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[1][0], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[1][1], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[1][2], 0.0);
		EXPECT_NEAR(lattice->basis[2][0], 1.0 / 3.0, 1.0e-14);
		EXPECT_DOUBLE_EQ(lattice->basis[2][1], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[2][2], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[3][0], 5.0 / 6.0);
		EXPECT_DOUBLE_EQ(lattice->basis[3][1], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[3][2], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[4][0], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[4][1], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[4][2], 0.625);
		EXPECT_DOUBLE_EQ(lattice->basis[5][0], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[5][1], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[5][2], 0.625);
		EXPECT_NEAR(lattice->basis[6][0], 1.0 / 3.0, 1.0e-14);
		EXPECT_DOUBLE_EQ(lattice->basis[6][1], 0.0);
		EXPECT_DOUBLE_EQ(lattice->basis[6][2], 0.125);
		EXPECT_DOUBLE_EQ(lattice->basis[7][0], 5.0 / 6.0);
		EXPECT_DOUBLE_EQ(lattice->basis[7][1], 0.5);
		EXPECT_DOUBLE_EQ(lattice->basis[7][2], 0.125);
		EXPECT_DOUBLE_EQ(lattice->a1[0], 4.34);
		EXPECT_DOUBLE_EQ(lattice->a1[1], 0.0);
		EXPECT_DOUBLE_EQ(lattice->a1[2], 0.0);
		EXPECT_DOUBLE_EQ(lattice->a2[0], 0.0);
		EXPECT_DOUBLE_EQ(lattice->a2[1], 4.34 * sqrt(3.0));
		EXPECT_DOUBLE_EQ(lattice->a2[2], 0.0);
		EXPECT_DOUBLE_EQ(lattice->a3[0], 0.0);
		EXPECT_DOUBLE_EQ(lattice->a3[1], 0.0);
		EXPECT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
		}

		TEST_F(LatticeRegionTest, region_fail)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("lattice none 2.0");
		lmp->input->one("region box block 0 1 0 1 0 1");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		TEST_FAILURE(".ERROR: Create_atoms command before simulation box is defined.",
		lmp->input->one("create_atoms 1 box"););
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("create_box 1 box");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		TEST_FAILURE(".ERROR: Cannot create atoms with undefined lattice.",
		lmp->input->one("create_atoms 1 box"););
		}

		TEST_F(LatticeRegionTest, region_block_lattice)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("lattice sc 1.5");
		lmp->input->one("region box block 0 2 0 2 0 2 units lattice");
		lmp->input->one("create_box 1 box");
		lmp->input->one("create_atoms 1 box");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		auto x = lmp->atom->x;
		ASSERT_EQ(lmp->atom->natoms, 8);
		ASSERT_DOUBLE_EQ(x[0][0], 0.0);
		ASSERT_DOUBLE_EQ(x[0][1], 0.0);
		ASSERT_DOUBLE_EQ(x[0][2], 0.0);
		ASSERT_DOUBLE_EQ(x[1][0], 1.5);
		ASSERT_DOUBLE_EQ(x[1][1], 0.0);
		ASSERT_DOUBLE_EQ(x[1][2], 0.0);
		ASSERT_DOUBLE_EQ(x[2][0], 0.0);
		ASSERT_DOUBLE_EQ(x[2][1], 1.5);
		ASSERT_DOUBLE_EQ(x[2][2], 0.0);
		ASSERT_DOUBLE_EQ(x[3][0], 1.5);
		ASSERT_DOUBLE_EQ(x[3][1], 1.5);
		ASSERT_DOUBLE_EQ(x[3][2], 0.0);
		}

		TEST_F(LatticeRegionTest, region_block_box)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75");
		lmp->input->one("region box block 0 2 0 2 0 2 units box");
		lmp->input->one("create_box 1 box");
		lmp->input->one("create_atoms 1 box");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		auto x = lmp->atom->x;
		ASSERT_EQ(lmp->atom->natoms, 1);
		ASSERT_DOUBLE_EQ(x[0][0], 1.125);
		ASSERT_DOUBLE_EQ(x[0][1], 1.125);
		ASSERT_DOUBLE_EQ(x[0][2], 1.125);
		}

		} // namespace LAMMPS_NS

		int main(int argc, char **argv)

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