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use super::xdrfile::*;
extern "C" {
pub fn read_xtc_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_xtc_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_xtc(
xd: *mut XDRFILE,
natoms: ::std::os::raw::c_int,
step: *mut ::std::os::raw::c_int,
time: *mut ::std::os::raw::c_float,
box_vec: *mut Matrix,
x: *mut Rvec,
prec: *mut ::std::os::raw::c_float,
) -> ::std::os::raw::c_int;
}
extern "C" {
pub fn write_xtc(
xd: *mut XDRFILE,
natoms: ::std::os::raw::c_int,
step: ::std::os::raw::c_int,
time: ::std::os::raw::c_float,
box_vec: *mut Matrix,
x: *mut Rvec,
prec: ::std::os::raw::c_float,
) -> ::std::os::raw::c_int;
}
#[cfg(test)]
mod tests {
use super::*;
use std::ffi::CString;
use tempfile::NamedTempFile;
#[test]
fn test_read_xtc_natoms() {
let path = CString::new("tests/data/1l2y.xtc").unwrap();
let mut natoms = 0;
unsafe {
read_xtc_natoms(path.as_ptr() as *mut i8, &mut natoms);
}
assert!(natoms == 304);
}
#[test]
fn test_read_xtc_nframes() {
let path = CString::new("tests/data/1l2y.xtc").unwrap();
let mut nframes: u64 = 0;
unsafe {
let code = read_xtc_nframes(path.as_ptr() as *const i8, &mut nframes);
assert!(code as u32 == exdrOK);
}
assert!(nframes == 38, "{:?}", nframes);
}
#[test]
fn test_read_write_xtc() {
let tempfile = NamedTempFile::new().unwrap();
let tmp_path = CString::new(tempfile.path().to_str().unwrap()).unwrap();
let natoms: i32 = 2;
let time: f32 = 2.0;
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]];
unsafe {
let mode = CString::new("w").unwrap();
let xdr = xdrfile_open(tmp_path.as_ptr(), mode.as_ptr());
let write_code = write_xtc(xdr, natoms, step, time,
box_vec.as_ptr() as *mut Matrix, x.as_ptr() as *mut Rvec,
1000.0);
assert!(write_code as u32 == exdrOK);
xdrfile_close(xdr);
}
let mut time2: 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 mut prec: f32 = 0.0;
unsafe {
let mode = CString::new("r").unwrap();
let xdr = xdrfile_open(tmp_path.as_ptr(), mode.as_ptr());
let read_code = read_xtc(xdr, natoms, &mut step2, &mut time2,
box_vec2.as_ptr() as *mut Matrix, x2.as_ptr() as *mut Rvec,
&mut prec);
assert!(read_code as u32 == exdrOK);
xdrfile_close(xdr);
}
assert!(step2 == step);
assert!(time2 == time);
assert!(box_vec2 == box_vec);
assert!(x2 == x);
}
}