diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 7221b88444..7b3b05f83a 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -235,7 +235,8 @@ 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"); + lmp->input->one("create_box 2 box bond/types 2 extra/bond/per/atom 2 " + "extra/special/per/atom 4"); run_mol_cmd(test_name,"","Comment\n" "4 atoms\n" "2 bonds\n\n" @@ -249,11 +250,6 @@ TEST_F(MoleculeFileTest, bonds) " 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"); @@ -261,6 +257,12 @@ TEST_F(MoleculeFileTest, bonds) if (verbose) std::cout << output; ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*" "2 bonds.*type.*2.*0 angles.*")); + + ::testing::internal::CaptureStdout(); + lmp->input->one("create_atoms 0 single 0.0 0.0 0.0 mol bonds 67235"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output,MatchesRegex(".*Created 4 atoms.*")); } int main(int argc, char **argv)