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This commit is contained in:
Richard Berger
2021-03-29 15:01:29 -04:00
parent aaf9aa6d69
commit 6f986eee4e
3 changed files with 20 additions and 28 deletions
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30
unittest/formats/test_molecule_file.cpp
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@ -174,32 +174,29 @@ TEST_F(MoleculeFileTest, nospecial)
TEST_F(MoleculeFileTest, minimal)
{
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
}
TEST_F(MoleculeFileTest, twomols)
{
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
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;
auto output = END_CAPTURE_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();
BEGIN_CAPTURE_OUTPUT();
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
auto output = END_CAPTURE_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.*"
@ -210,7 +207,7 @@ TEST_F(MoleculeFileTest, twofiles)
TEST_F(MoleculeFileTest, bonds)
{
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
command("atom_style bond");
command("region box block 0 1 0 1 0 1");
command("create_box 2 box bond/types 2 extra/bond/per/atom 2 "
@ -232,19 +229,17 @@ TEST_F(MoleculeFileTest, bonds)
" Bonds\n\n"
" 1 1 1 2\n"
" 2 2 1 3\n\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*"
"2 bonds.*type.*2.*0 angles.*"));
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
command("mass * 2.0");
command("create_atoms 0 single 0.5 0.5 0.5 mol bonds 67235");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Created 4 atoms.*"));
::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
Molecule *mol = lmp->atom->molecules[0];
ASSERT_EQ(mol->natoms, 4);
ASSERT_EQ(lmp->atom->natoms, 4);
@ -256,8 +251,7 @@ TEST_F(MoleculeFileTest, bonds)
EXPECT_DOUBLE_EQ(mol->com[2], 0.5);
EXPECT_DOUBLE_EQ(mol->maxextent, sqrt(2));
EXPECT_EQ(mol->comatom, 1);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
END_HIDE_OUTPUT();
}
int main(int argc, char **argv)