diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp index b4511bc178..e14f071f0d 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -50,7 +50,7 @@ protected: TEST_F(ComputeGlobalTest, Energy) { - void *handle = (void *) lmp; + void *handle = (void *)lmp; if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); @@ -68,24 +68,65 @@ TEST_F(ComputeGlobalTest, Energy) command("run 0 post no"); END_HIDE_OUTPUT(); - double ke1 = *(double *)lammps_extract_compute(handle, "ke1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); - double ke2 = *(double *)lammps_extract_compute(handle, "ke2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); - double pe1 = *(double *)lammps_extract_compute(handle, "pe1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); - double pe2 = *(double *)lammps_extract_compute(handle, "pe2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); - double pe3 = *(double *)lammps_extract_compute(handle, "pe3", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); + auto ke1 = *(double *)lammps_extract_compute(handle, "ke1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); + auto ke2 = *(double *)lammps_extract_compute(handle, "ke2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); + auto pe1 = *(double *)lammps_extract_compute(handle, "pe1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); + auto pe2 = *(double *)lammps_extract_compute(handle, "pe2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); + auto pe3 = *(double *)lammps_extract_compute(handle, "pe3", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); EXPECT_DOUBLE_EQ(ke1, 2.3405256449146168); EXPECT_DOUBLE_EQ(ke2, 1.192924237073665); EXPECT_DOUBLE_EQ(pe1, 24280.922367235136); EXPECT_DOUBLE_EQ(pe2, 361.37528652881286); EXPECT_DOUBLE_EQ(pe3, 0.0); - TEST_FAILURE(".*ERROR: Reuse of compute ID 'pe2'.*", command("compute pe2 all pe");); TEST_FAILURE(".*ERROR: Compute pe must use group all.*", command("compute pe allwater pe");); TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential");); } +TEST_F(ComputeGlobalTest, Geometry) +{ + void *handle = (void *)lmp; + if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP(); + + BEGIN_HIDE_OUTPUT(); + command("group allwater molecule 3:6"); + command("compute com1 all com"); + command("compute com2 allwater com"); + command("compute mu1 all dipole"); + command("compute mu2 allwater dipole geometry "); + command("pair_style lj/cut 10.0"); + command("pair_coeff * * 0.01 3.0"); + command("bond_style harmonic"); + command("bond_coeff * 100.0 1.5"); + command("thermo_style custom c_com1[*] c_com2[*] c_mu1 c_mu2"); + command("run 0 post no"); + END_HIDE_OUTPUT(); + + auto com1 = (double *)lammps_extract_compute(handle, "com1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); + auto com2 = (double *)lammps_extract_compute(handle, "com2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); + auto mu1 = *(double *)lammps_extract_compute(handle, "mu1", 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 dip2 = (double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); + + EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282); + EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351); + EXPECT_DOUBLE_EQ(com1[2], -0.7245120195899285); + EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679); + EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238); + EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912); + EXPECT_DOUBLE_EQ(mu1, 1.8335537504770163); + EXPECT_DOUBLE_EQ(mu2, 1.7849382239204072); + EXPECT_DOUBLE_EQ(dip1[0], 0.41613191281297729); + EXPECT_DOUBLE_EQ(dip1[1], 1.0056523085627747); + EXPECT_DOUBLE_EQ(dip1[2], -1.4756073398127658); + EXPECT_DOUBLE_EQ(dip2[0], -0.029474795088977768); + EXPECT_DOUBLE_EQ(dip2[1], 1.153516133030746); + EXPECT_DOUBLE_EQ(dip2[2], -1.3618135814069394); +} + } // namespace LAMMPS_NS int main(int argc, char **argv)