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add test for compute chunk/spread/atom and compute global/atom

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This commit is contained in:
Axel Kohlmeyer
2022-10-04 21:24:59 -04:00
parent 3b3deb3a6a
commit 93841b939e
1 changed files with 33 additions and 0 deletions
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33
unittest/commands/test_compute_chunk.cpp
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@ -314,6 +314,39 @@ TEST_F(ComputeChunkTest, ChunkComputes)
EXPECT_NEAR(ctmp[4], -0.06062938, EPSILON);
EXPECT_NEAR(ctmp[5], -0.09219489, EPSILON);
}
TEST_F(ComputeChunkTest, ChunkSpreadGlobal)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
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("compute gyr all gyration/chunk mols");
command("compute spr all chunk/spread/atom mols c_gyr");
command("compute glb all global/atom c_mols c_gyr");
command("variable odd atom ((id+1)%2)+1");
command("compute odd all global/atom v_odd c_gyr");
command("fix ave all ave/atom 1 1 1 c_spr c_glb c_odd");
command("run 0 post no");
END_HIDE_OUTPUT();
const int natoms = lammps_get_natoms(lmp);
auto cgyr = get_vector("gyr");
auto cspr = get_peratom("spr");
auto cglb = get_peratom("glb");
auto codd = get_peratom("odd");
auto ctag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cspr[i], cgyr[chunkmol[(int)ctag[i]] - 1]);
EXPECT_EQ(cglb[i], cgyr[chunkmol[(int)ctag[i]] - 1]);
EXPECT_EQ(codd[i], cgyr[(((int)ctag[i] + 1) % 2)]);
}
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)