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add gyration

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This commit is contained in:
Axel Kohlmeyer
2022-03-04 04:41:43 -05:00
parent 3bfb03bcb8
commit 550d523c9e
1 changed files with 20 additions and 0 deletions
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20
unittest/commands/test_compute_global.cpp
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@ -96,6 +96,8 @@ TEST_F(ComputeGlobalTest, Geometry)
command("compute com2 allwater com"); command("compute com2 allwater com");
command("compute mu1 all dipole"); command("compute mu1 all dipole");
command("compute mu2 allwater dipole geometry "); command("compute mu2 allwater dipole geometry ");
command("compute rg1 all gyration");
command("compute rg2 allwater gyration");
command("pair_style lj/cut 10.0"); command("pair_style lj/cut 10.0");
command("pair_coeff * * 0.01 3.0"); command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic"); command("bond_style harmonic");
@ -110,6 +112,10 @@ TEST_F(ComputeGlobalTest, Geometry)
auto mu2 = *(double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); auto mu2 = *(double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
auto dip1 = (double *)lammps_extract_compute(handle, "mu1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); auto dip1 = (double *)lammps_extract_compute(handle, "mu1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
auto dip2 = (double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); auto dip2 = (double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
auto rg1 = *(double *)lammps_extract_compute(handle, "rg1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
auto rg2 = *(double *)lammps_extract_compute(handle, "rg2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
auto gyr1 = (double *)lammps_extract_compute(handle, "rg1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
auto gyr2 = (double *)lammps_extract_compute(handle, "rg2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282); EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282);
EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351); EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351);
@ -125,6 +131,20 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_DOUBLE_EQ(dip2[0], -0.029474795088977768); EXPECT_DOUBLE_EQ(dip2[0], -0.029474795088977768);
EXPECT_DOUBLE_EQ(dip2[1], 1.153516133030746); EXPECT_DOUBLE_EQ(dip2[1], 1.153516133030746);
EXPECT_DOUBLE_EQ(dip2[2], -1.3618135814069394); EXPECT_DOUBLE_EQ(dip2[2], -1.3618135814069394);
EXPECT_DOUBLE_EQ(rg1, 1.8335537504770163 );
EXPECT_DOUBLE_EQ(rg2, 1.7849382239204072 );
EXPECT_DOUBLE_EQ(gyr1[0], 0.41613191281297729);
EXPECT_DOUBLE_EQ(gyr1[1], 1.0056523085627747 );
EXPECT_DOUBLE_EQ(gyr1[2], -1.4756073398127658);
EXPECT_DOUBLE_EQ(gyr1[3], 0.41613191281297729);
EXPECT_DOUBLE_EQ(gyr1[4], 1.0056523085627747 );
EXPECT_DOUBLE_EQ(gyr1[5], -1.4756073398127658);
EXPECT_DOUBLE_EQ(gyr2[0], -0.0294747950889778);
EXPECT_DOUBLE_EQ(gyr2[1], 1.153516133030746 );
EXPECT_DOUBLE_EQ(gyr2[2], -1.3618135814069394);
EXPECT_DOUBLE_EQ(gyr2[3], -0.0294747950889778);
EXPECT_DOUBLE_EQ(gyr2[4], 1.153516133030746 );
EXPECT_DOUBLE_EQ(gyr2[5], -1.3618135814069394);
} }
} // namespace LAMMPS_NS } // namespace LAMMPS_NS