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

tweak test for creating atoms and bond from a molecule file

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-03-02 22:41:09 -05:00
parent 6ab8de58bc
commit c44dbc567d
1 changed files with 8 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
unittest/formats/test_molecule_file.cpp
View File

@ -235,7 +235,8 @@ TEST_F(MoleculeFileTest, bonds)
::testing::internal::CaptureStdout(); ::testing::internal::CaptureStdout();
lmp->input->one("atom_style bond"); lmp->input->one("atom_style bond");
lmp->input->one("region box block 0 1 0 1 0 1"); 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" run_mol_cmd(test_name,"","Comment\n"
"4 atoms\n" "4 atoms\n"
"2 bonds\n\n" "2 bonds\n\n"
@ -249,11 +250,6 @@ TEST_F(MoleculeFileTest, bonds)
" 2 1\n" " 2 1\n"
" 3 2\n" " 3 2\n"
" 4 2\n\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" " Bonds\n\n"
" 1 1 1 2\n" " 1 1 1 2\n"
" 2 2 1 3\n\n"); " 2 2 1 3\n\n");
@ -261,6 +257,12 @@ TEST_F(MoleculeFileTest, bonds)
if (verbose) std::cout << output; if (verbose) std::cout << output;
ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*" ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*"
"2 bonds.*type.*2.*0 angles.*")); "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) int main(int argc, char **argv)