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add tests for new API

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This commit is contained in:
Axel Kohlmeyer
2022-08-13 15:42:32 -04:00
parent 3c744772b8
commit 1de66a82de
1 changed files with 14 additions and 0 deletions
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14
unittest/formats/test_molecule_file.cpp
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@ -216,6 +216,9 @@ TEST_F(MoleculeFileTest, twomols)
auto output = END_CAPTURE_OUTPUT(); auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*2 molecules.*\n" ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*2 molecules.*\n"
".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*")); ".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*"));
ASSERT_EQ(lmp->atom->nmolecule, 1);
auto mols = lmp->atom->get_molecule_by_id(test_name);
ASSERT_EQ(mols.size(), 1);
} }
TEST_F(MoleculeFileTest, twofiles) TEST_F(MoleculeFileTest, twofiles)
@ -231,6 +234,17 @@ TEST_F(MoleculeFileTest, twofiles)
".*Read molecule template twomols:.*\n.*1 molecules.*\n" ".*Read molecule template twomols:.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
".*1 angles with max type 2.*\n.*0 dihedrals.*")); ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
BEGIN_CAPTURE_OUTPUT();
command("molecule h2o moltest.h2o.mol");
command("molecule co2 moltest.co2.mol");
output = END_CAPTURE_OUTPUT();
ASSERT_EQ(lmp->atom->nmolecule, 4);
auto mols = lmp->atom->get_molecule_by_id("twomols");
ASSERT_EQ(mols.size(), 2);
mols = lmp->atom->get_molecule_by_id("h2o");
ASSERT_EQ(mols.size(), 1);
mols = lmp->atom->get_molecule_by_id("co2");
ASSERT_EQ(mols.size(), 1);
} }
TEST_F(MoleculeFileTest, bonds) TEST_F(MoleculeFileTest, bonds)