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add unit tests for compute count/type

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This commit is contained in:
Axel Kohlmeyer
2023-05-02 10:22:37 -04:00
parent c8d5b9e4d0
commit 12135bac77
1 changed files with 54 additions and 0 deletions
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54
unittest/commands/test_compute_global.cpp
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@ -294,6 +294,60 @@ TEST_F(ComputeGlobalTest, Reduction)
EXPECT_DOUBLE_EQ(rep[2], 26);
EXPECT_DOUBLE_EQ(rep[3], max[0]);
}
TEST_F(ComputeGlobalTest, Counts)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
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("variable t1 atom type==1");
command("variable t2 atom type==2");
command("variable t3 atom type==3");
command("variable t4 atom type==4");
command("variable t5 atom type==5");
command("compute asum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5");
command("compute acnt all count/type atom");
command("compute bcnt all count/type bond");
command("thermo_style custom c_asum[*] c_acnt[*]");
command("run 0 post no");
END_HIDE_OUTPUT();
auto asum = get_vector("asum");
auto acnt = get_vector("acnt");
auto bcnt = get_vector("bcnt");
auto bbrk = get_scalar("bcnt");
EXPECT_DOUBLE_EQ(bbrk, 0.0);
EXPECT_DOUBLE_EQ(asum[0], acnt[0]);
EXPECT_DOUBLE_EQ(asum[1], acnt[1]);
EXPECT_DOUBLE_EQ(asum[2], acnt[2]);
EXPECT_DOUBLE_EQ(asum[3], acnt[3]);
EXPECT_DOUBLE_EQ(asum[4], acnt[4]);
EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 3.0);
EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
BEGIN_HIDE_OUTPUT();
command("delete_bonds all bond 3");
command("run 0 post no");
END_HIDE_OUTPUT();
EXPECT_DOUBLE_EQ(bbrk, 0.0); // should be 3
EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 3.0); // should be 0
EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)