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

update molecule file tester for changed error messages

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-01-31 21:06:11 -05:00
parent be1be668a2
commit 6da7e4aa47
1 changed files with 69 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

87
unittest/formats/test_molecule_file.cpp
View File

@ -158,56 +158,54 @@ TEST_F(MoleculeFileTest, nofile)
TEST_F(MoleculeFileTest, badid) TEST_F(MoleculeFileTest, badid)
{ {
TEST_FAILURE(".*Molecule template ID must have only " TEST_FAILURE(
"alphanumeric or underscore characters.*", ".*Molecule template ID @mol must have only alphanumeric or underscore characters.*",
command("molecule @mol nofile.mol");); command("molecule @mol nofile.mol"););
} }
TEST_F(MoleculeFileTest, badargs) TEST_F(MoleculeFileTest, badargs)
{ {
TEST_FAILURE(".*Illegal molecule command.*", TEST_FAILURE(".*Illegal molecule offset command: missing argument.*",
run_mol_cmd(test_name, "offset 1 2 3 4", 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");); "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE( TEST_FAILURE(
".*Illegal molecule command.*", ".*Illegal molecule toff command: missing argument.*",
run_mol_cmd(test_name, "toff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); run_mol_cmd(test_name, "toff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE( TEST_FAILURE(
".*Illegal molecule command.*", ".*Illegal molecule boff command: missing argument.*",
run_mol_cmd(test_name, "boff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); run_mol_cmd(test_name, "boff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE( TEST_FAILURE(
".*Illegal molecule command.*", ".*Illegal molecule aoff command: missing argument.*",
run_mol_cmd(test_name, "aoff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); run_mol_cmd(test_name, "aoff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE( TEST_FAILURE(
".*Illegal molecule command.*", ".*Illegal molecule doff command: missing argument.*",
run_mol_cmd(test_name, "doff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); run_mol_cmd(test_name, "doff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE( TEST_FAILURE(
".*Illegal molecule command.*", ".*Illegal molecule ioff command: missing argument.*",
run_mol_cmd(test_name, "ioff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); run_mol_cmd(test_name, "ioff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
TEST_FAILURE( TEST_FAILURE(
".*Illegal molecule command.*", ".*Illegal molecule scale command: missing argument.*",
run_mol_cmd(test_name, "scale", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); run_mol_cmd(test_name, "scale", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
platform::unlink("moltest_badargs.mol"); platform::unlink("moltest_badargs.mol");
} }
TEST_F(MoleculeFileTest, noatom) TEST_F(MoleculeFileTest, noatom)
{ {
TEST_FAILURE(".*ERROR: No atoms or invalid atom count in molecule file.*", TEST_FAILURE(
run_mol_cmd(test_name, "", ".*No atoms or invalid atom count in molecule file.*",
"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"););
platform::unlink("moltest_noatom.mol"); platform::unlink("moltest_noatom.mol");
} }
TEST_F(MoleculeFileTest, empty) TEST_F(MoleculeFileTest, empty)
{ {
TEST_FAILURE(".*ERROR: Unexpected end of molecule file.*", TEST_FAILURE(".*Unexpected end of molecule file.*", run_mol_cmd(test_name, "", "Comment\n\n"););
run_mol_cmd(test_name, "", "Comment\n\n"););
platform::unlink("moltest_empty.mol"); platform::unlink("moltest_empty.mol");
} }
TEST_F(MoleculeFileTest, nospecial) TEST_F(MoleculeFileTest, nospecial)
{ {
TEST_FAILURE(".*ERROR: Cannot auto-generate special bonds before simulation box is defined.*", TEST_FAILURE(".*Cannot auto-generate special bonds before simulation box is defined.*",
run_mol_cmd(test_name, "", run_mol_cmd(test_name, "",
"Comment\n3 atoms\n\n2 bonds\n\n" "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" " 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"
@ -268,6 +266,59 @@ TEST_F(MoleculeFileTest, twomols)
ASSERT_EQ(mols.size(), 1); ASSERT_EQ(mols.size(), 1);
} }
TEST_F(MoleculeFileTest, tenmols)
{
BEGIN_CAPTURE_OUTPUT();
run_mol_cmd(test_name, "",
"Comment\n10 atoms\n\n"
" Coords\n\n"
" 1 0.0 0.0 0.0\n"
" 2 0.0 0.0 1.0\n"
" 3 0.0 1.0 0.0\n"
" 4 0.0 1.0 1.0\n"
" 5 1.0 0.0 0.0\n"
" 6 1.0 0.0 1.0\n"
" 7 1.0 1.0 0.0\n"
" 8 1.0 1.0 1.0\n"
" 9 0.5 0.5 0.5\n"
"10 0.5 0.5 0.5\n\n"
" Molecules\n\n"
" 1 1\n"
" 2 2\n"
" 3 3\n"
" 4 4\n"
" 5 5\n"
" 6 6\n"
" 7 7\n"
" 8 8\n"
" 9 9\n"
"10 10\n\n"
" Types\n\n"
" 1 1\n"
" 2 2\n"
" 3 1\n"
" 4 2\n"
" 5 1\n"
" 6 2\n"
" 7 1\n"
" 8 2\n"
" 9 1\n"
"10 2\n\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output,
ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*10 molecules.*\n"
".*0 fragments.*\n.*10 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);
command("atom_style molecular");
command("region box block -2 2 -2 2 -2 2");
command("create_box 2 box");
command("mass * 1.0");
command("create_atoms 0 single 0 0 0 mol tenmols 123451");
command("run 0 post no");
}
TEST_F(MoleculeFileTest, twofiles) TEST_F(MoleculeFileTest, twofiles)
{ {
BEGIN_CAPTURE_OUTPUT(); BEGIN_CAPTURE_OUTPUT();
@ -351,7 +402,7 @@ TEST_F(MoleculeFileTest, labelmap)
BEGIN_CAPTURE_OUTPUT(); BEGIN_CAPTURE_OUTPUT();
command("labelmap atom 1 A 2 B"); command("labelmap atom 1 A 2 B");
END_CAPTURE_OUTPUT(); END_CAPTURE_OUTPUT();
TEST_FAILURE(".*ERROR: Unknown atom type OW in Types section of molecule file: 1 OW.*", TEST_FAILURE(".*Unknown atom type OW in Types section of molecule file: 1 OW.*",
command("molecule fail labelmap.h2o.mol");); command("molecule fail labelmap.h2o.mol"););
} }