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add a few more tests

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This commit is contained in:
Axel Kohlmeyer
2021-03-02 22:26:40 -05:00
parent 7ddb0c7014
commit 6ab8de58bc
1 changed files with 86 additions and 4 deletions
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90
unittest/formats/test_molecule_file.cpp
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@ -106,6 +106,7 @@ protected:
int argc = sizeof(args) / sizeof(char *); int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
create_molecule_files();
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_NE(lmp, nullptr); ASSERT_NE(lmp, nullptr);
} }
@ -115,6 +116,8 @@ protected:
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
delete lmp; delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
remove("h2o.mol");
remove("co2.mol");
} }
void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content) void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content)
@ -135,14 +138,63 @@ TEST_F(MoleculeFileTest, nofile)
lmp->input->one("molecule 1 nofile.mol");); lmp->input->one("molecule 1 nofile.mol"););
} }
TEST_F(MoleculeFileTest, badid)
{
TEST_FAILURE(".*Molecule template ID must have only "
"alphanumeric or underscore characters.*",
lmp->input->one("molecule @mol nofile.mol"););
}
TEST_F(MoleculeFileTest, badargs)
{
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"offset 1 2 3 4",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"toff",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"boff",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"aoff",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"doff",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"ioff",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE(".*Illegal molecule command.*",
run_mol_cmd(test_name,"scale",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
remove("badargs.mol");
}
TEST_F(MoleculeFileTest, noatom) TEST_F(MoleculeFileTest, noatom)
{ {
TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*", TEST_FAILURE(".*ERROR: No atoms 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"); remove("noatom.mol");
} }
TEST_F(MoleculeFileTest, empty)
{
TEST_FAILURE(".*ERROR: Unexpected end of molecule file.*",
run_mol_cmd(test_name,"","Comment\n\n"););
remove("empty.mol");
}
TEST_F(MoleculeFileTest, nospecial)
{
TEST_FAILURE(".*ERROR: Cannot auto-generate special bonds before simulation box is defined.*",
run_mol_cmd(test_name,"","Comment\n3 atoms\n\n2 bonds\n\n"
" Coords\n\n 1 1.0 1.0 1.0\n 2 1.0 1.0 0.0\n 3 1.0 0.0 1.0\n"
" Bonds\n\n 1 1 1 2\n 2 1 1 3\n"););
remove("nospecial.mol");
}
TEST_F(MoleculeFileTest, minimal) TEST_F(MoleculeFileTest, minimal)
{ {
::testing::internal::CaptureStdout(); ::testing::internal::CaptureStdout();
@ -167,7 +219,6 @@ TEST_F(MoleculeFileTest, twomols)
TEST_F(MoleculeFileTest, twofiles) TEST_F(MoleculeFileTest, twofiles)
{ {
::testing::internal::CaptureStdout(); ::testing::internal::CaptureStdout();
create_molecule_files();
lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
auto output = ::testing::internal::GetCapturedStdout(); auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output; if (verbose) std::cout << output;
@ -177,8 +228,39 @@ TEST_F(MoleculeFileTest, twofiles)
".*Read molecule template twomols:.*1 molecules.*3 atoms " ".*Read molecule template twomols:.*1 molecules.*3 atoms "
"with max type 4.*2 bonds with max type 2.*" "with max type 4.*2 bonds with max type 2.*"
"1 angles with max type 2.*0 dihedrals.*")); "1 angles with max type 2.*0 dihedrals.*"));
remove("h2o.mol"); }
remove("co2.mol");
TEST_F(MoleculeFileTest, bonds)
{
::testing::internal::CaptureStdout();
lmp->input->one("atom_style bond");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 2 box bond/types 2 extra/special/per/atom 2");
run_mol_cmd(test_name,"","Comment\n"
"4 atoms\n"
"2 bonds\n\n"
" Coords\n\n"
" 1 1.0 1.0 1.0\n"
" 2 1.0 1.0 0.0\n"
" 3 1.0 0.0 1.0\n"
" 4 1.0 0.0 0.0\n"
" Types\n\n"
" 1 1\n"
" 2 1\n"
" 3 2\n"
" 4 2\n\n"
" Masses\n\n"
" 1 1.0\n"
" 2 2.0\n"
" 3 3.0\n"
" 4 4.0\n\n"
" Bonds\n\n"
" 1 1 1 2\n"
" 2 2 1 3\n\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*"
"2 bonds.*type.*2.*0 angles.*"));
} }
int main(int argc, char **argv) int main(int argc, char **argv)