diff --git a/rust/trexio/src/test.rs b/rust/trexio/src/test.rs index 5532e93..b8cb1d4 100644 --- a/rust/trexio/src/test.rs +++ b/rust/trexio/src/test.rs @@ -37,7 +37,7 @@ pub fn test_write(file_name: &str, back_end: BackEnd) { let mo_num = 150; let ao_num = 1000; let basis_shell_num = 24; - let basis_nucleus_index = vec!([ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]); + let basis_nucleus_index = vec![ 0usize, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]; let label = vec![ "C", @@ -72,33 +72,17 @@ pub fn test_write(file_name: &str, back_end: BackEnd) { trexio::write_nucleus_point_group(trex_file, sym_str).unwrap(); trexio::write_nucleus_coord(trex_file, coord).unwrap(); trexio::write_nucleus_label(trex_file, label).unwrap(); + trexio::write_basis_shell_num(trex_file, basis_shell_num).unwrap(); + trexio::write_basis_nucleus_index(trex_file, basis_nucleus_index).unwrap(); + trexio::write_state_id(trex_file, state_id).unwrap(); -/* - let rc = unsafe { trexio_write_nucleus_label(trex_file, label.as_ptr(), label[0].len().try_into().unwrap()) }; - assert!(rc == TREXIO_SUCCESS); - - let rc = unsafe { trexio_write_nucleus_point_group(trex_file, sym_str.as_ptr() as *const i8, sym_str.len().try_into().unwrap()) }; - assert!(rc == TREXIO_SUCCESS); - - let rc = unsafe { trexio_write_basis_shell_num(trex_file, basis_shell_num) }; - assert!(rc == TREXIO_SUCCESS); - - let rc = unsafe { trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index.as_ptr() as *const i32) }; - assert!(rc == TREXIO_SUCCESS); - - let rc = unsafe { trexio_write_state_id(trex_file, state_id) }; - assert!(rc == TREXIO_SUCCESS); - - if (unsafe { trexio_has_ao_num(trex_file) } == TREXIO_HAS_NOT) { - let rc = unsafe { trexio_write_ao_num(trex_file, ao_num) }; - assert!(rc == TREXIO_SUCCESS); + if ! trexio::has_ao_num(trex_file).unwrap() { + trexio::write_ao_num(trex_file, ao_num).unwrap(); } - if (unsafe { trexio_has_mo_num(trex_file) } == TREXIO_HAS_NOT) { - let rc = unsafe { trexio_write_mo_num(trex_file, mo_num) }; - assert!(rc == TREXIO_SUCCESS); + if ! trexio::has_mo_num(trex_file).unwrap() { + trexio::write_mo_num(trex_file, mo_num).unwrap(); } - */ trexio::close(trex_file).expect("Unable to close File");