ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add tests for molecule command

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-01-16 16:50:23 -05:00
parent 943fe487b5
commit 0eeb3b203c
1 changed files with 27 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

27
unittest/formats/test_molecule_file.cpp
View File

@ -176,6 +176,33 @@ 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, notype)
{
BEGIN_CAPTURE_OUTPUT();
command("atom_style atomic");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
TEST_FAILURE(".*ERROR: Create_atoms molecule must have atom types.*",
command("create_atoms 0 single 0.0 0.0 0.0 mol notype 542465"););
}
TEST_F(MoleculeFileTest, extramass)
{
BEGIN_CAPTURE_OUTPUT();
command("atom_style atomic");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"
" Types\n\n 1 1\n Masses\n\n 1 1.0\n");
command("create_atoms 0 single 0.0 0.0 0.0 mol extramass 73546");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*WARNING: Molecule attributes do not match "
"system attributes.*"));
}
TEST_F(MoleculeFileTest, twomols) TEST_F(MoleculeFileTest, twomols)
{ {
BEGIN_CAPTURE_OUTPUT(); BEGIN_CAPTURE_OUTPUT();