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rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random"

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this also adds unit tests and improves error checking and messages
This commit is contained in:
Axel Kohlmeyer
2022-08-28 18:57:19 -04:00
parent bb6ea422b7
commit 74bbbb9e17
3 changed files with 178 additions and 21 deletions
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125
unittest/commands/test_set_property.cpp
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@ -87,6 +87,11 @@ TEST_F(SetTest, NoBoxNoAtoms)
TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0"););
TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*",
command("set type 1 yyy 0.0"););
TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom for atom style atomic.*",
command("set atom * spin/atom 1.0 1.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*",
command("set atom * spin/atom/random 436273456 1.0"););
}
TEST_F(SetTest, StylesTypes)
@ -161,6 +166,126 @@ TEST_F(SetTest, StylesTypes)
for (int i = 0; i < 8; ++i)
sum += (atom->type[i] == 2) ? 1 : 0;
ASSERT_EQ(sum, 4);
TEST_FAILURE(".*ERROR: Numeric index 9 is out of bounds .1-8.*", command("set type 9 x 0.0"););
TEST_FAILURE(".*ERROR: Invalid range string: 3:10.*", command("set type 3:10 x 0.0"););
TEST_FAILURE(".*ERROR: Could not find set group ID nope.*", command("set group nope x 0.0"););
}
TEST_F(SetTest, PosVelCharge)
{
atomic_system("charge");
ASSERT_EQ(atom->natoms, 8);
BEGIN_HIDE_OUTPUT();
command("set group top charge 1.0");
command("set atom 5*8 charge -1.0");
END_HIDE_OUTPUT();
EXPECT_EQ(atom->q[0], 1);
EXPECT_EQ(atom->q[1], 1);
EXPECT_EQ(atom->q[2], 0);
EXPECT_EQ(atom->q[3], 0);
EXPECT_EQ(atom->q[4], -1);
EXPECT_EQ(atom->q[5], -1);
EXPECT_EQ(atom->q[6], -1);
EXPECT_EQ(atom->q[7], -1);
BEGIN_HIDE_OUTPUT();
command("variable xpos atom 0.5-x");
command("variable ypos atom y*0.5");
command("set atom * x v_xpos y v_ypos z 0.5");
command("set group all vx v_xpos vy v_ypos vz 0.5");
END_HIDE_OUTPUT();
EXPECT_EQ(atom->x[0][0], 0.375);
EXPECT_EQ(atom->x[0][1], 0.0625);
EXPECT_EQ(atom->x[0][2], 0.5);
EXPECT_EQ(atom->x[1][0], -0.625);
EXPECT_EQ(atom->x[1][1], 0.0625);
EXPECT_EQ(atom->x[1][2], 0.5);
EXPECT_EQ(atom->x[2][0], 0.375);
EXPECT_EQ(atom->x[2][1], 0.5625);
EXPECT_EQ(atom->x[2][2], 0.5);
EXPECT_EQ(atom->x[3][0], -0.625);
EXPECT_EQ(atom->x[3][1], 0.5625);
EXPECT_EQ(atom->x[3][2], 0.5);
EXPECT_EQ(atom->x[4][0], 0.375);
EXPECT_EQ(atom->x[4][1], 0.0625);
EXPECT_EQ(atom->x[4][2], 0.5);
EXPECT_EQ(atom->x[5][0], -0.625);
EXPECT_EQ(atom->x[5][1], 0.0625);
EXPECT_EQ(atom->x[5][2], 0.5);
EXPECT_EQ(atom->x[6][0], 0.375);
EXPECT_EQ(atom->x[6][1], 0.5625);
EXPECT_EQ(atom->x[6][2], 0.5);
EXPECT_EQ(atom->x[7][0], -0.625);
EXPECT_EQ(atom->x[7][1], 0.5625);
EXPECT_EQ(atom->x[7][2], 0.5);
EXPECT_EQ(atom->v[0][0], 0.125);
EXPECT_EQ(atom->v[0][1], 0.03125);
EXPECT_EQ(atom->v[0][2], 0.5);
EXPECT_EQ(atom->v[1][0], 1.125);
EXPECT_EQ(atom->v[1][1], 0.03125);
EXPECT_EQ(atom->v[1][2], 0.5);
EXPECT_EQ(atom->v[2][0], 0.125);
EXPECT_EQ(atom->v[2][1], 0.28125);
EXPECT_EQ(atom->v[2][2], 0.5);
EXPECT_EQ(atom->v[3][0], 1.125);
EXPECT_EQ(atom->v[3][1], 0.28125);
EXPECT_EQ(atom->v[3][2], 0.5);
EXPECT_EQ(atom->v[4][0], 0.125);
EXPECT_EQ(atom->v[4][1], 0.03125);
EXPECT_EQ(atom->v[4][2], 0.5);
EXPECT_EQ(atom->v[5][0], 1.125);
EXPECT_EQ(atom->v[5][1], 0.03125);
EXPECT_EQ(atom->v[5][2], 0.5);
EXPECT_EQ(atom->v[6][0], 0.125);
EXPECT_EQ(atom->v[6][1], 0.28125);
EXPECT_EQ(atom->v[6][2], 0.5);
EXPECT_EQ(atom->v[7][0], 1.125);
EXPECT_EQ(atom->v[7][1], 0.28125);
EXPECT_EQ(atom->v[7][2], 0.5);
}
TEST_F(SetTest, SpinPackage)
{
if (!Info::has_package("SPIN")) GTEST_SKIP();
atomic_system("spin");
ASSERT_EQ(atom->natoms, 8);
BEGIN_HIDE_OUTPUT();
command("set atom 1*2 spin/atom 0.5 0.1 0.5 -0.1");
command("set atom 8 spin/atom/random 23974 0.25");
END_HIDE_OUTPUT();
constexpr double vx = 0.1;
constexpr double vy = 0.5;
constexpr double vz = -0.1;
constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
EXPECT_EQ(atom->sp[0][0], vx * norm);
EXPECT_EQ(atom->sp[0][1], vy * norm);
EXPECT_EQ(atom->sp[0][2], vz * norm);
EXPECT_EQ(atom->sp[0][3], 0.5);
EXPECT_EQ(atom->sp[1][0], vx * norm);
EXPECT_EQ(atom->sp[1][1], vy * norm);
EXPECT_EQ(atom->sp[1][2], vz * norm);
EXPECT_EQ(atom->sp[1][3], 0.5);
EXPECT_NE(atom->sp[7][0], 0.0);
EXPECT_NE(atom->sp[7][1], 0.0);
EXPECT_NE(atom->sp[7][2], 0.0);
EXPECT_EQ(atom->sp[7][3], 0.25);
for (int i = 2; i < 7; ++i)
for (int j = 0; j < 4; ++j)
EXPECT_EQ(atom->sp[i][j], 0);
TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*",
command("set atom * spin/atom -0.1 1.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: At least one spin vector component must be non-zero.*",
command("set atom * spin/atom 1.0 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.2 in set spin/atom/random command.*",
command("set atom * spin/atom/random 436273456 -0.2"););
TEST_FAILURE(".*ERROR: Invalid random number seed 0 in set spin/atom/random command.*",
command("set atom * spin/atom/random 0 1.0"););
}
} // namespace LAMMPS_NS