xdrfile/src/c_abi/xdrfile_trr.rs

use super::xdrfile::*;


extern "C" {
    pub fn read_trr_natoms(
        fn_: *const ::std::os::raw::c_char,
        natoms: *const ::std::os::raw::c_int,
    ) -> ::std::os::raw::c_int;
}
extern "C" {
    pub fn read_trr_nframes(
        fn_: *const ::std::os::raw::c_char,
        nframes: *const ::std::os::raw::c_ulong, 
    ) -> ::std::os::raw::c_int;
}
extern "C" {
    pub fn read_trr(
        xd: *mut XDRFILE,
        natoms: ::std::os::raw::c_int,
        step: *mut ::std::os::raw::c_int,
        t: *mut ::std::os::raw::c_float,
        lambda: *mut ::std::os::raw::c_float,
        box_vec: *mut Matrix,
        x: *mut Rvec,
        v: *mut Rvec,
        f: *mut Rvec,
    ) -> ::std::os::raw::c_int;
}
extern "C" {
    pub fn write_trr(
        xd: *mut XDRFILE,
        natoms: ::std::os::raw::c_int,
        step: ::std::os::raw::c_int,
        t: ::std::os::raw::c_float,
        lambda: ::std::os::raw::c_float,
        box_vec: *const Matrix,
        x: *const Rvec,
        v: *const Rvec,
        f: *const Rvec,
    ) -> ::std::os::raw::c_int;
}

#[cfg(test)]
mod tests {

    use super::*;
    use std::ffi::CString;
    use tempfile::NamedTempFile;

    #[test]
    fn test_read_trr_natoms() {
        let path = CString::new("tests/1l2y.trr").unwrap();

        let mut natoms = 0;
        unsafe {
            read_trr_natoms(path.as_ptr() as *const i8, &mut natoms);
        }
        assert!(natoms == 304);
    }

    #[test]
    fn test_read_trr_nframes() {
        let path = CString::new("tests/1l2y.trr").unwrap();
        let mut nframes: u64 = 0; 

        unsafe {
            let code = read_trr_nframes(path.as_ptr() as *const i8, &mut nframes);
            assert!(code as u32 == exdrOK);
        }
        assert!(nframes == 38, "{:?}", nframes);
    }

    #[test]
    fn test_read_write_trr() {
        let tempfile = NamedTempFile::new().unwrap();
        let tmp_path = CString::new(tempfile.path().to_str().unwrap()).unwrap();

        // write atoms to tempfile
        let natoms: i32 = 2;
        let time: f32 = 2.0;
        let lambda: f32 = 1.0;
        let step: i32 = 5;

        let box_vec: Matrix = [[1.0, 2.0, 3.0], [2.0, 1.0, 3.0], [3.0, 2.0, 1.0]];
        let x: Vec<Rvec> = vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]];
        let v: Vec<Rvec>  = vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]];
        let f: Vec<Rvec> = vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]];
        
        unsafe {
            let mode = CString::new("w").unwrap();
            let xdr = xdrfile_open(tmp_path.as_ptr(), mode.as_ptr());
            let write_code = write_trr(xdr, natoms, step, time, lambda,
                box_vec.as_ptr() as *mut Matrix,
                x.as_ptr() as *mut Rvec,
                v.as_ptr() as *mut Rvec,
                f.as_ptr() as *mut Rvec);
            assert!(write_code as u32 == exdrOK);
            xdrfile_close(xdr); 
        }

        // read atoms from tempfile
        let mut time2: f32 = 0.0;
        let mut lambda2: f32 = 0.0;
        let mut step2: i32 = 0;

        let box_vec2: Matrix = [[0.0, 0.0, 0.0]; 3];
        let x2: Vec<Rvec> = vec![[0.0, 0.0, 0.0]; 2];
        let v2: Vec<Rvec> = vec![[0.0, 0.0, 0.0]; 2];
        let f2: Vec<Rvec> = vec![[0.0, 0.0, 0.0]; 2];

        unsafe {
            let mode = CString::new("r").unwrap();
            let xdr = xdrfile_open(tmp_path.as_ptr(), mode.as_ptr());
            let read_code = read_trr(xdr, natoms, &mut step2, &mut time2,
                &mut lambda2, box_vec2.as_ptr() as *mut Matrix,
                x2.as_ptr() as *mut Rvec,
                v2.as_ptr() as *mut Rvec,
                f2.as_ptr() as *mut Rvec);
            assert!(read_code as u32 == exdrOK);
            xdrfile_close(xdr); 
        }

        // make sure everything is still the same
        assert!(step2 == step);
        assert!(time2 == time);
        assert!(lambda == lambda2);
        assert!(box_vec2 == box_vec);
        assert!(x2 == x);
        assert!(v2 == v);
        assert!(f2 == f);
    }

}