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add support for set_vector for fix external in c-library, python and unittest

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 23:41:25 -04:00
parent d462bb3131
commit fa654f2270
7 changed files with 188 additions and 16 deletions
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31
unittest/c-library/test_library_external.cpp
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@ -28,12 +28,20 @@ static void callback_one(void *handle, step_t timestep, int nlocal, tag_t *, dou
{
for (int i = 0; i < nlocal; ++i)
f[i][0] = f[i][1] = f[i][2] = (double)timestep;
if (timestep < 10)
lammps_fix_external_set_energy_global(handle, "ext", 0.0);
else
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
double v[6] = {1.0, 1.0, 1.0, 0.0, 0.0, 0.0};
lammps_fix_external_set_virial_global(handle, "ext", v);
if (timestep < 10) {
lammps_fix_external_set_energy_global(handle, "ext", 0.5);
lammps_fix_external_set_vector(handle, "ext", 1, timestep);
lammps_fix_external_set_vector(handle, "ext", 3, 1.0);
lammps_fix_external_set_vector(handle, "ext", 4, -0.25);
} else {
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
lammps_fix_external_set_vector(handle, "ext", 2, timestep);
lammps_fix_external_set_vector(handle, "ext", 5, -1.0);
lammps_fix_external_set_vector(handle, "ext", 6, 0.25);
}
}
}
@ -57,11 +65,12 @@ TEST(lammps_external, callback)
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"thermo 5\n"
"fix 1 all nve\n"
"fix ext all external pf/callback 5 1\n"
"thermo_style custom step temp pe ke etotal press\n"
"thermo 5\n"
"fix_modify ext energy yes virial yes\n");
lammps_fix_external_set_vector_length(handle, "ext", 6);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -71,11 +80,19 @@ TEST(lammps_external, callback)
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
double press = lammps_get_thermo(handle, "press");
output = ::testing::internal::GetCapturedStdout();
double val = 0.0;
double *valp;
for (int i = 0; i < 6; ++i) {
valp = (double *)lammps_extract_fix(handle, "ext", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 0);
val += *valp;
lammps_free(valp);
}
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
EXPECT_DOUBLE_EQ(val, 15);
::testing::internal::CaptureStdout();
lammps_close(handle);