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test compute com and compute dipole

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This commit is contained in:
Axel Kohlmeyer
2022-03-03 17:26:12 -05:00
parent e4d920d582
commit 3bfb03bcb8
1 changed files with 48 additions and 7 deletions
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55
unittest/commands/test_compute_global.cpp
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@ -50,7 +50,7 @@ protected:
TEST_F(ComputeGlobalTest, Energy) TEST_F(ComputeGlobalTest, Energy)
{ {
void *handle = (void *) lmp; void *handle = (void *)lmp;
if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP(); if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
@ -68,24 +68,65 @@ TEST_F(ComputeGlobalTest, Energy)
command("run 0 post no"); command("run 0 post no");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
double ke1 = *(double *)lammps_extract_compute(handle, "ke1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); auto 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); auto 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); auto 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); auto 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 pe3 = *(double *)lammps_extract_compute(handle, "pe3", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
EXPECT_DOUBLE_EQ(ke1, 2.3405256449146168); EXPECT_DOUBLE_EQ(ke1, 2.3405256449146168);
EXPECT_DOUBLE_EQ(ke2, 1.192924237073665); EXPECT_DOUBLE_EQ(ke2, 1.192924237073665);
EXPECT_DOUBLE_EQ(pe1, 24280.922367235136); EXPECT_DOUBLE_EQ(pe1, 24280.922367235136);
EXPECT_DOUBLE_EQ(pe2, 361.37528652881286); EXPECT_DOUBLE_EQ(pe2, 361.37528652881286);
EXPECT_DOUBLE_EQ(pe3, 0.0); EXPECT_DOUBLE_EQ(pe3, 0.0);
TEST_FAILURE(".*ERROR: Reuse of compute ID 'pe2'.*", command("compute pe2 all pe");); 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: Compute pe must use group all.*", command("compute pe allwater pe"););
TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential");); 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 } // namespace LAMMPS_NS
int main(int argc, char **argv) int main(int argc, char **argv)