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use std::ops::Drop;
use std::u64;
use chemfiles_sys::*;
use errors::{check, Error};
use strings;
use Result;
pub struct Residue {
handle: *const CHFL_RESIDUE,
}
impl Clone for Residue {
fn clone(&self) -> Residue {
unsafe {
let new_handle = chfl_residue_copy(self.as_ptr());
Residue::from_ptr(new_handle).expect("Out of memory when copying a Residue")
}
}
}
impl Residue {
#[inline]
#[doc(hidden)]
pub unsafe fn from_ptr(ptr: *const CHFL_RESIDUE) -> Result<Residue> {
if ptr.is_null() {
Err(Error::null_ptr())
} else {
Ok(Residue { handle: ptr })
}
}
#[inline]
#[doc(hidden)]
pub fn as_ptr(&self) -> *const CHFL_RESIDUE {
self.handle
}
#[inline]
#[doc(hidden)]
pub fn as_mut_ptr(&mut self) -> *mut CHFL_RESIDUE {
self.handle as *mut CHFL_RESIDUE
}
pub fn new<'a, S>(name: S) -> Result<Residue>
where
S: Into<&'a str>,
{
let handle: *const CHFL_RESIDUE;
let buffer = strings::to_c(name.into());
unsafe {
handle = chfl_residue(buffer.as_ptr());
}
if handle.is_null() {
Err(Error::null_ptr())
} else {
Ok(Residue { handle: handle })
}
}
pub fn with_id<'a, S>(name: S, id: u64) -> Result<Residue>
where
S: Into<&'a str>,
{
let handle: *const CHFL_RESIDUE;
let buffer = strings::to_c(name.into());
unsafe {
handle = chfl_residue_with_id(buffer.as_ptr(), id);
}
if handle.is_null() {
Err(Error::null_ptr())
} else {
Ok(Residue { handle: handle })
}
}
pub fn natoms(&self) -> Result<u64> {
let mut natoms = 0;
unsafe {
try!(check(chfl_residue_atoms_count(self.as_ptr(), &mut natoms)));
}
return Ok(natoms);
}
pub fn id(&self) -> Result<Option<u64>> {
let mut resid = 0;
let status;
unsafe {
status = chfl_residue_id(self.as_ptr(), &mut resid);
}
if status == chfl_status::CHFL_SUCCESS {
return Ok(Some(resid));
} else if status == chfl_status::CHFL_GENERIC_ERROR {
return Ok(None);
} else {
return Err(Error::from(status));
}
}
pub fn name(&self) -> Result<String> {
let get_name = |ptr, len| unsafe { chfl_residue_name(self.as_ptr(), ptr, len) };
let name = try!(strings::call_autogrow_buffer(64, get_name));
return Ok(strings::from_c(name.as_ptr()));
}
pub fn add_atom(&mut self, atom: u64) -> Result<()> {
unsafe {
try!(check(chfl_residue_add_atom(self.as_mut_ptr(), atom)));
}
return Ok(());
}
pub fn contains(&self, atom: u64) -> Result<bool> {
let mut res = 0;
unsafe {
try!(check(chfl_residue_contains(self.as_ptr(), atom, &mut res)));
}
return Ok(res != 0);
}
}
impl Drop for Residue {
fn drop(&mut self) {
unsafe {
let status = chfl_residue_free(self.as_mut_ptr());
debug_assert_eq!(status, chfl_status::CHFL_SUCCESS);
}
}
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn clone() {
let mut residue = Residue::new("A").unwrap();
assert_eq!(residue.natoms(), Ok(0));
let copy = residue.clone();
assert_eq!(copy.natoms(), Ok(0));
residue.add_atom(3).unwrap();
residue.add_atom(7).unwrap();
assert_eq!(residue.natoms(), Ok(2));
assert_eq!(copy.natoms(), Ok(0));
}
#[test]
fn name() {
let residue = Residue::new("A").unwrap();
assert_eq!(residue.name(), Ok("A".into()));
}
#[test]
fn id() {
let residue = Residue::new("A").unwrap();
assert_eq!(residue.id(), Ok(None));
let residue = Residue::with_id("A", 42).unwrap();
assert_eq!(residue.id(), Ok(Some(42)));
}
#[test]
fn atoms() {
let mut residue = Residue::new("A").unwrap();
assert_eq!(residue.natoms(), Ok(0));
residue.add_atom(0).unwrap();
residue.add_atom(3).unwrap();
residue.add_atom(45).unwrap();
assert_eq!(residue.natoms(), Ok(3));
assert_eq!(residue.contains(3), Ok(true));
assert_eq!(residue.contains(5), Ok(false));
}
}