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add tests for one file with two molecules and two files with one each

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This commit is contained in:
Axel Kohlmeyer
2021-03-02 15:54:06 -05:00
parent 92ff812e9d
commit 16631a0c18
1 changed files with 30 additions and 0 deletions
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30
unittest/formats/test_molecule_file.cpp
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@ -140,6 +140,7 @@ TEST_F(MoleculeFileTest, noatom)
TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*", TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*",
run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n" run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n"
" Coords\n\nBonds\n\n 1 1 2\n");); " Coords\n\nBonds\n\n 1 1 2\n"););
remove("noatom.mol");
} }
TEST_F(MoleculeFileTest, minimal) TEST_F(MoleculeFileTest, minimal)
@ -151,6 +152,35 @@ TEST_F(MoleculeFileTest, minimal)
ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*")); ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
} }
TEST_F(MoleculeFileTest, twomols)
{
::testing::internal::CaptureStdout();
run_mol_cmd(test_name,"","Comment\n2 atoms\n\n"
" Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n"
" Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms "
"with max type 2.*0 bonds.*"));
}
TEST_F(MoleculeFileTest, twofiles)
{
::testing::internal::CaptureStdout();
create_molecule_files();
lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output,MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms "
"with max type 2.*2 bonds with max type 1.*"
"1 angles with max type 1.*0 dihedrals.*"
".*Read molecule template twomols:.*1 molecules.*3 atoms "
"with max type 4.*2 bonds with max type 2.*"
"1 angles with max type 2.*0 dihedrals.*"));
remove("h2o.mol");
remove("co2.mol");
}
int main(int argc, char **argv) int main(int argc, char **argv)
{ {
MPI_Init(&argc, &argv); MPI_Init(&argc, &argv);