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Merge branch 'develop' into always-exceptions

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This commit is contained in:
Axel Kohlmeyer
2023-06-22 10:53:36 -04:00
parent e1df51969d c5d9f901d9
commit fc365d3d5f
561 changed files with 26484 additions and 14127 deletions
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100
unittest/commands/test_compute_global.cpp
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@ -169,7 +169,7 @@ TEST_F(ComputeGlobalTest, Geometry)
command("compute mom1 all momentum");
command("compute mom2 allwater momentum");
command("compute mop1 all stress/mop x 0.0 total");
command("compute mop2 all stress/mop/profile z lower 0.5 kin conf");
command("compute mop2 all stress/mop/profile z lower 0.5 kin pair");
thermo_style += " c_mu1 c_mu2 c_mop1[*] c_mop2[1][1]";
}
@ -225,9 +225,9 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_DOUBLE_EQ(mom2[0], -0.022332069630161717);
EXPECT_DOUBLE_EQ(mom2[1], -0.056896553865696115);
EXPECT_DOUBLE_EQ(mom2[2], 0.069179891052881484);
EXPECT_DOUBLE_EQ(mop1[0], 3522311.3572200728);
EXPECT_DOUBLE_EQ(mop1[1], 2871104.9055934539);
EXPECT_DOUBLE_EQ(mop1[2], -4136077.5224247416);
EXPECT_DOUBLE_EQ(mop1[0], 3536584.0880458541);
EXPECT_DOUBLE_EQ(mop1[1], 2887485.033995091);
EXPECT_DOUBLE_EQ(mop1[2], -4154145.8952306858);
EXPECT_DOUBLE_EQ(mop2[0][0], -8.0869239999999998);
EXPECT_DOUBLE_EQ(mop2[0][1], 0.0);
EXPECT_DOUBLE_EQ(mop2[0][2], 0.0);
@ -294,6 +294,98 @@ 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 zero 10.0");
command("pair_coeff * *");
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 tsum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5");
command("compute tcnt all count/type atom");
command("compute bcnt all count/type bond");
command("compute acnt all count/type angle");
command("compute dcnt all count/type dihedral");
command("compute icnt all count/type improper");
command("thermo_style custom c_tsum[*] c_tcnt[*] c_bcnt[*] c_acnt[*] c_dcnt[*] c_icnt[*]");
command("run 0 post no");
END_HIDE_OUTPUT();
auto tsum = get_vector("tsum");
auto tcnt = get_vector("tcnt");
auto bcnt = get_vector("bcnt");
auto bbrk = get_scalar("bcnt");
auto acnt = get_vector("acnt");
auto dcnt = get_vector("dcnt");
auto icnt = get_vector("icnt");
EXPECT_DOUBLE_EQ(tsum[0], tcnt[0]);
EXPECT_DOUBLE_EQ(tsum[1], tcnt[1]);
EXPECT_DOUBLE_EQ(tsum[2], tcnt[2]);
EXPECT_DOUBLE_EQ(tsum[3], tcnt[3]);
EXPECT_DOUBLE_EQ(tsum[4], tcnt[4]);
EXPECT_DOUBLE_EQ(bbrk, 0.0);
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);
EXPECT_DOUBLE_EQ(acnt[0], 6.0);
EXPECT_DOUBLE_EQ(acnt[1], 10.0);
EXPECT_DOUBLE_EQ(acnt[2], 5.0);
EXPECT_DOUBLE_EQ(acnt[3], 9.0);
EXPECT_DOUBLE_EQ(dcnt[0], 3.0);
EXPECT_DOUBLE_EQ(dcnt[1], 8.0);
EXPECT_DOUBLE_EQ(dcnt[2], 3.0);
EXPECT_DOUBLE_EQ(dcnt[3], 4.0);
EXPECT_DOUBLE_EQ(dcnt[4], 13.0);
EXPECT_DOUBLE_EQ(icnt[0], 1.0);
EXPECT_DOUBLE_EQ(icnt[1], 1.0);
BEGIN_HIDE_OUTPUT();
command("delete_bonds all bond 3 remove");
command("run 0 post no");
END_HIDE_OUTPUT();
bcnt = get_vector("bcnt");
bbrk = get_scalar("bcnt");
acnt = get_vector("acnt");
dcnt = get_vector("dcnt");
icnt = get_vector("icnt");
EXPECT_DOUBLE_EQ(bbrk, 0.0);
EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 0.0);
EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
EXPECT_DOUBLE_EQ(acnt[0], 6.0);
EXPECT_DOUBLE_EQ(acnt[1], 10.0);
EXPECT_DOUBLE_EQ(acnt[2], 5.0);
EXPECT_DOUBLE_EQ(acnt[3], 9.0);
EXPECT_DOUBLE_EQ(dcnt[0], 3.0);
EXPECT_DOUBLE_EQ(dcnt[1], 8.0);
EXPECT_DOUBLE_EQ(dcnt[2], 3.0);
EXPECT_DOUBLE_EQ(dcnt[3], 4.0);
EXPECT_DOUBLE_EQ(dcnt[4], 13.0);
EXPECT_DOUBLE_EQ(icnt[0], 1.0);
EXPECT_DOUBLE_EQ(icnt[1], 1.0);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)