diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp index e14f071f0d..1d879993fb 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -96,6 +96,8 @@ TEST_F(ComputeGlobalTest, Geometry) command("compute com2 allwater com"); command("compute mu1 all dipole"); 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_coeff * * 0.01 3.0"); 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 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 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[1], -0.29759806705328351); @@ -125,6 +131,20 @@ TEST_F(ComputeGlobalTest, Geometry) EXPECT_DOUBLE_EQ(dip2[0], -0.029474795088977768); EXPECT_DOUBLE_EQ(dip2[1], 1.153516133030746); 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