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add tests for new variable function

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This commit is contained in:
Axel Kohlmeyer
2022-09-06 18:56:09 -04:00
parent 1d986280ce
commit 9b76294d51
1 changed files with 59 additions and 0 deletions
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59
unittest/commands/test_variables.cpp
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@ -579,6 +579,65 @@ TEST_F(VariableTest, NextCommand)
TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
command("next five four"););
}
TEST_F(VariableTest, Label2TypeAtomic)
{
BEGIN_HIDE_OUTPUT();
command("region box block 0 2 0 2 0 2");
command("create_box 4 box");
command("labelmap atom 2 N1");
command("labelmap atom 3 O1 4 H1");
command("variable t1 equal label2type(atom,C1)");
command("variable t2 equal label2type(atom,N1)");
command("variable t3 equal label2type(atom,O1)");
command("variable t4 equal label2type(atom,H1)");
END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("t3"), StrEq("3"));
ASSERT_THAT(variable->retrieve("t4"), StrEq("4"));
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in variable formula.*",
command("print \"${t1}\""););
TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*",
variable->compute_equal("label2type(bond,H1)"););
}
TEST_F(VariableTest, Label2TypeMolecular)
{
if (!info->has_style("atom", "full")) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("atom_style full");
command("region box block 0 2 0 2 0 2");
command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
command("labelmap atom 1 C1");
command("labelmap atom 2 \"N2'\"");
command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
command("labelmap dihedral 1 'C1-N2-C1-N2'");
command("labelmap improper 1 \"C1-N2-C1-N2\"");
command("variable t1 equal label2type(atom,C1)");
command("variable t2 equal \"label2type(atom,N2')\"");
command("variable b1 equal label2type(bond,C1-N2)");
command("variable b2 equal label2type(bond,[C1][C1])");
command("variable a1 equal label2type(angle,C1-N2-C1)");
command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("b1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("b2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("a1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)