From 7e9a3077d3bb76451e281094585ce812eed3d77f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 12 Oct 2023 00:56:18 +0200 Subject: [PATCH] Improved usize --- rust/trexio/build.py | 3 +-- rust/trexio/src/test.rs | 9 ++++++++- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/rust/trexio/build.py b/rust/trexio/build.py index 93fe918..ad99e3c 100755 --- a/rust/trexio/build.py +++ b/rust/trexio/build.py @@ -129,8 +129,7 @@ pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode> rc_return(rc, data) } -pub fn write_{group_l}_{element_l}(trex_file: File, data: T) -> Result<(), ExitCode> - where {type_c}: From { +pub fn write_{group_l}_{element_l}(trex_file: File, data: {type_r}) -> Result<(), ExitCode> { let data: {type_c} = data.try_into().unwrap(); let rc = unsafe { c::trexio_write_{group}_{element}_64(trex_file, data) }; rc_return(rc, ()) diff --git a/rust/trexio/src/test.rs b/rust/trexio/src/test.rs index b8cb1d4..5380178 100644 --- a/rust/trexio/src/test.rs +++ b/rust/trexio/src/test.rs @@ -22,7 +22,7 @@ pub fn test_write(file_name: &str, back_end: BackEnd) { let nucleus_num = 12; let state_id = 2; let charge = vec![6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.0f64]; - let coord = vec![ 0.00000000, 1.39250319 , 0.00 , + let coord = vec![ 0.00000000f64, 1.39250319 , 0.00 , -1.20594314, 0.69625160 , 0.00 , -1.20594314, -0.69625160 , 0.00 , 0.00000000, -1.39250319 , 0.00 , @@ -84,6 +84,13 @@ pub fn test_write(file_name: &str, back_end: BackEnd) { trexio::write_mo_num(trex_file, mo_num).unwrap(); } + let mut energy = Vec::with_capacity(mo_num); + for i in 0..mo_num { + let e: f64 = i as f64 -100.0f64; + energy.push(e); + } + println!("{:#?}", energy); + trexio::close(trex_file).expect("Unable to close File"); }