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add some TALLY package compute. simplify some code with convenience functions

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This commit is contained in:
Axel Kohlmeyer
2022-03-04 06:24:37 -05:00
parent 550d523c9e
commit b94995cf5b
1 changed files with 67 additions and 52 deletions
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119
unittest/commands/test_compute_global.cpp
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@ -43,42 +43,64 @@ protected:
BEGIN_HIDE_OUTPUT();
command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
command("include \"${input_dir}/in.fourmol\"");
command("group allwater molecule 3:6");
END_HIDE_OUTPUT();
}
}
double get_scalar(const char *id)
{
return *(double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
}
double *get_vector(const char *id)
{
return (double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
}
};
TEST_F(ComputeGlobalTest, Energy)
{
void *handle = (void *)lmp;
if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP();
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
int has_tally = lammps_config_has_package("TALLY");
BEGIN_HIDE_OUTPUT();
command("group allwater molecule 3:6");
command("compute ke1 all ke");
command("compute ke2 allwater ke");
command("compute pe1 all pe");
command("compute pe2 all pe bond");
command("compute pe3 all pe angle dihedral");
command("pair_style lj/cut 10.0");
if (has_tally) {
command("compute pe4 all pe/tally allwater");
command("compute pe5 all pe/mol/tally all");
command("compute pe6 all pe pair");
}
command("pair_style lj/cut/coul/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_ke1 c_ke2 c_pe1 c_pe2 c_pe3");
if (has_tally) {
command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3 c_pe4 c_pe5[*]");
} else {
command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3");
}
command("run 0 post no");
END_HIDE_OUTPUT();
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(get_scalar("ke1"), 2.3405256449146168);
EXPECT_DOUBLE_EQ(get_scalar("ke2"), 1.192924237073665);
EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241);
EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286);
EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0);
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);
if (has_tally) {
EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392);
auto pe5 = get_vector("pe5");
EXPECT_DOUBLE_EQ(pe5[0], 23803.966677151559);
EXPECT_DOUBLE_EQ(pe5[1], -94.210004432380643);
EXPECT_DOUBLE_EQ(pe5[2], 115.58040355478101);
EXPECT_DOUBLE_EQ(pe5[3], -31.557101160514257);
}
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"););
@ -87,11 +109,9 @@ TEST_F(ComputeGlobalTest, Energy)
TEST_F(ComputeGlobalTest, Geometry)
{
void *handle = (void *)lmp;
if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP();
if (lammps_get_natoms(lmp) == 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");
@ -106,16 +126,12 @@ TEST_F(ComputeGlobalTest, Geometry)
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);
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);
auto com1 = get_vector("com1");
auto com2 = get_vector("com2");
auto mu1 = get_vector("mu1");
auto mu2 = get_vector("mu2");
auto rg1 = get_vector("rg1");
auto rg2 = get_vector("rg2");
EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282);
EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351);
@ -123,28 +139,28 @@ TEST_F(ComputeGlobalTest, Geometry)
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);
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);
EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163);
EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072);
EXPECT_DOUBLE_EQ(mu1[0], 0.41613191281297729);
EXPECT_DOUBLE_EQ(mu1[1], 1.0056523085627747);
EXPECT_DOUBLE_EQ(mu1[2], -1.4756073398127658);
EXPECT_DOUBLE_EQ(mu2[0], -0.029474795088977768);
EXPECT_DOUBLE_EQ(mu2[1], 1.153516133030746);
EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394);
EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196);
EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342);
EXPECT_DOUBLE_EQ(rg1[0], 3.6747807397432752);
EXPECT_DOUBLE_EQ(rg1[1], 6.5440303159316278);
EXPECT_DOUBLE_EQ(rg1[2], 4.6003346089421457);
EXPECT_DOUBLE_EQ(rg1[3], -0.4639249501367636);
EXPECT_DOUBLE_EQ(rg1[4], -1.8859032304357459);
EXPECT_DOUBLE_EQ(rg1[5], 0.2339161878440186);
EXPECT_DOUBLE_EQ(rg2[0], 6.2582260148310143);
EXPECT_DOUBLE_EQ(rg2[1], 13.353763805454184);
EXPECT_DOUBLE_EQ(rg2[2], 10.153942099825425);
EXPECT_DOUBLE_EQ(rg2[3], 1.2965604701522486);
EXPECT_DOUBLE_EQ(rg2[4], -5.0315240817290841);
EXPECT_DOUBLE_EQ(rg2[5], 1.1103378503822141);
}
} // namespace LAMMPS_NS
@ -155,8 +171,7 @@ int main(int argc, char **argv)
::testing::InitGoogleMock(&argc, argv);
if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";
std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {