def test_set_solv_count_fail(self, empty_file, n_top_dc): from paratemp.sim_setup import set_solv_count_top # These are coming from get_solv_count_top actually, but still the # same error with pytest.raises(RuntimeError, match='Did not find a line with the ' 'solvent count in '): set_solv_count_top(empty_file) with pytest.raises(RuntimeError): set_solv_count_top(n_top_dc, res_name='Not here')
def test_set_solv_count_top_no_change(self, folder_dc, n_top_dc, capsys): from paratemp.sim_setup import set_solv_count_top, \ get_solv_count_top set_solv_count_top(folder=folder_dc, s_count=361) captured = capsys.readouterr() assert captured.out == ('Solvent count in ' '{} already set at 361'.format( os.path.relpath(n_top_dc)) + '\nNot copying or changing file.\n') assert get_solv_count_top(n_top_dc) == 361
def test_set_solv_count_top_folder(self, folder_dc, n_top_dc): from paratemp.sim_setup import set_solv_count_top, get_solv_count_top set_solv_count_top(folder=folder_dc, s_count=50) assert get_solv_count_top(n_top_dc) == 50
def test_set_solv_count_top_n(self, n_top_dc): from paratemp.sim_setup import set_solv_count_top, get_solv_count_top set_solv_count_top(n_top_dc, s_count=100) assert get_solv_count_top(n_top_dc) == 100