forked from lijiext/lammps
complete lattice testers and start with regions+lattice+create_atoms
This commit is contained in:
Axel Kohlmeyer
parent
33118491a9
commit
f8c7c13168
|
|
@ -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 = 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*.*"));
|
||||
|
||||
auto lattice = lmp->domain->lattice;
|
||||
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)
|
||||
|
|
|
|||
Loading…
Reference in New Issue