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update unit test

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This commit is contained in:
Axel Kohlmeyer
2023-05-02 16:20:29 -04:00
parent b6e211dd62
commit 3f8cd4577c
1 changed files with 52 additions and 14 deletions
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66
unittest/commands/test_compute_global.cpp
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@ -308,45 +308,83 @@ TEST_F(ComputeGlobalTest, Counts)
command("variable t3 atom type==3"); command("variable t3 atom type==3");
command("variable t4 atom type==4"); command("variable t4 atom type==4");
command("variable t5 atom type==5"); command("variable t5 atom type==5");
command("compute asum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5"); command("compute tsum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5");
command("compute acnt all count/type atom"); command("compute tcnt all count/type atom");
command("compute bcnt all count/type bond"); command("compute bcnt all count/type bond");
command("thermo_style custom c_asum[*] c_acnt[*]"); 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"); command("run 0 post no");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
auto asum = get_vector("asum"); auto tsum = get_vector("tsum");
auto acnt = get_vector("acnt"); auto tcnt = get_vector("tcnt");
auto bcnt = get_vector("bcnt"); auto bcnt = get_vector("bcnt");
auto bbrk = get_scalar("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(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[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0); EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 3.0); EXPECT_DOUBLE_EQ(bcnt[2], 3.0);
EXPECT_DOUBLE_EQ(bcnt[3], 2.0); EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0); 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(); BEGIN_HIDE_OUTPUT();
command("delete_bonds all bond 3"); command("delete_bonds all bond 3 remove");
command("run 0 post no"); command("run 0 post no");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
bcnt = get_vector("bcnt"); bcnt = get_vector("bcnt");
bbrk = get_scalar("bcnt"); bbrk = get_scalar("bcnt");
EXPECT_DOUBLE_EQ(bbrk, 0.0); // should be 3 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[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0); EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 3.0); // should be 0 EXPECT_DOUBLE_EQ(bcnt[2], 0.0);
EXPECT_DOUBLE_EQ(bcnt[3], 2.0); EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0); 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 } // namespace LAMMPS_NS