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add support for setting global energy for fix external to python module

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 17:43:44 -04:00
parent f3dc13c9dd
commit 5912d0a1c2
3 changed files with 30 additions and 5 deletions
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13
unittest/c-library/test_library_external.cpp
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@ -28,8 +28,11 @@ 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;
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 };
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);
}
}
@ -65,10 +68,10 @@ TEST(lammps_external, callback)
::testing::internal::CaptureStdout();
lammps_set_fix_external_callback(handle, "ext", &callback_one, handle);
lammps_command(handle, "run 10 post no");
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
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();
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);