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Use c_int and c_float behind closed doors rather than i32/f32

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This commit is contained in:
Josh Mitchell
2020-11-15 17:02:55 +11:00
parent 8f310f3fe7
commit 7acde7f7de
2 changed files with 27 additions and 30 deletions
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6
src/errors.rs
View File

@@ -30,7 +30,7 @@ pub enum Error {
/// Step was out of range for usize on this platform /// Step was out of range for usize on this platform
StepSizeOutOfRange(i32), StepSizeOutOfRange(i32),
/// A numeric cast from `value` failed during `task` /// A numeric cast from `value` failed during `task`
CastFromI32Failed { CastToCintFailed {
source: std::num::TryFromIntError, source: std::num::TryFromIntError,
task: ErrorTask, task: ErrorTask,
value: usize, value: usize,
@@ -72,7 +72,7 @@ impl std::error::Error for Error {
match &self { match &self {
NullInStr(err) => Some(err), NullInStr(err) => Some(err),
CouldNotCheckNAtoms(err) => Some(err.as_ref()), CouldNotCheckNAtoms(err) => Some(err.as_ref()),
CastFromI32Failed { source, .. } => Some(source), CastToCintFailed { source, .. } => Some(source),
_ => None, _ => None,
} }
} }
@@ -135,7 +135,7 @@ impl std::fmt::Display for Error {
write!(f, "Failed to read number of atoms in trajectory file") write!(f, "Failed to read number of atoms in trajectory file")
} }
StepSizeOutOfRange(n) => write!(f, "Step {} does not fit in usize on this platform", n), StepSizeOutOfRange(n) => write!(f, "Step {} does not fit in usize on this platform", n),
CastFromI32Failed { value, task, .. } => write!( CastToCintFailed { value, task, .. } => write!(
f, f,
"Numeric cast from {value}:usize to i32 failed while {task}", "Numeric cast from {value}:usize to i32 failed while {task}",
value = value, value = value,

51
src/lib.rs
View File

@@ -81,6 +81,7 @@ use std::convert::{TryFrom, TryInto};
use std::ffi::CString; use std::ffi::CString;
use std::io; use std::io;
use std::io::SeekFrom; use std::io::SeekFrom;
use std::os::raw::{c_float, c_int};
use std::path::{Path, PathBuf}; use std::path::{Path, PathBuf};
#[derive(Debug, Clone, PartialEq)] #[derive(Debug, Clone, PartialEq)]
@@ -108,8 +109,8 @@ fn path_to_cstring(path: impl AsRef<Path>) -> Result<CString> {
Ok(CString::new(s)?) Ok(CString::new(s)?)
} }
fn to_i32(value: usize, task: ErrorTask) -> Result<i32> { fn to_c_int(value: usize, task: ErrorTask) -> Result<c_int> {
value.try_into().map_err(|e| Error::CastFromI32Failed { value.try_into().map_err(|e| Error::CastToCintFailed {
source: e, source: e,
value, value,
task, task,
@@ -222,7 +223,7 @@ pub trait Trajectory {
/// Read/Write XTC Trajectories /// Read/Write XTC Trajectories
pub struct XTCTrajectory { pub struct XTCTrajectory {
handle: XDRFile, handle: XDRFile,
precision: Cell<f32>, // internal mutability required for read method precision: Cell<c_float>, // internal mutability required for read method
num_atoms: Lazy<Result<usize>>, num_atoms: Lazy<Result<usize>>,
} }
@@ -254,7 +255,7 @@ impl XTCTrajectory {
impl Trajectory for XTCTrajectory { impl Trajectory for XTCTrajectory {
fn read(&mut self, frame: &mut Frame) -> Result<()> { fn read(&mut self, frame: &mut Frame) -> Result<()> {
let mut step: i32 = 0; let mut step: c_int = 0;
let num_atoms = self let num_atoms = self
.get_num_atoms() .get_num_atoms()
@@ -264,12 +265,9 @@ impl Trajectory for XTCTrajectory {
}; };
unsafe { unsafe {
// C lib requires an i32 to be passed, but step is exposed it as u32
// (A step cannot be negative, can it?). So we need to create a step
// variable to pass to read_xtc and cast it afterwards to u32
let code = xdrfile_xtc::read_xtc( let code = xdrfile_xtc::read_xtc(
self.handle.xdrfile, self.handle.xdrfile,
to_i32(num_atoms, ErrorTask::Read)?, to_c_int(num_atoms, ErrorTask::Read)?,
&mut step, &mut step,
&mut frame.time, &mut frame.time,
&mut frame.box_vector, &mut frame.box_vector,
@@ -288,8 +286,8 @@ impl Trajectory for XTCTrajectory {
unsafe { unsafe {
let code = xdrfile_xtc::write_xtc( let code = xdrfile_xtc::write_xtc(
self.handle.xdrfile, self.handle.xdrfile,
to_i32(frame.len(), ErrorTask::Write)?, to_c_int(frame.len(), ErrorTask::Write)?,
to_i32(frame.step, ErrorTask::Write)?, to_c_int(frame.step, ErrorTask::Write)?,
frame.time, frame.time,
frame.box_vector.as_ptr() as *mut [[f32; 3]; 3], frame.box_vector.as_ptr() as *mut [[f32; 3]; 3],
frame.coords[..].as_ptr() as *mut [f32; 3], frame.coords[..].as_ptr() as *mut [f32; 3],
@@ -317,12 +315,12 @@ impl Trajectory for XTCTrajectory {
fn get_num_atoms(&mut self) -> Result<usize> { fn get_num_atoms(&mut self) -> Result<usize> {
self.num_atoms self.num_atoms
.get_or_create(|| { .get_or_create(|| {
let mut num_atoms: i32 = 0; let mut num_atoms: c_int = 0;
unsafe { unsafe {
let path = path_to_cstring(&self.handle.path)?; let path = path_to_cstring(&self.handle.path)?;
let path_p = path.into_raw(); let path_p = path.into_raw();
let code = xdrfile_xtc::read_xtc_natoms(path_p, &mut num_atoms as *const i32); let code = xdrfile_xtc::read_xtc_natoms(path_p, &mut num_atoms as *const c_int);
// Reconstitute the CString so it is deallocated correctly // Reconstitute the CString so it is deallocated correctly
let _ = CString::from_raw(path_p); let _ = CString::from_raw(path_p);
@@ -384,8 +382,8 @@ impl TRRTrajectory {
impl Trajectory for TRRTrajectory { impl Trajectory for TRRTrajectory {
fn read(&mut self, frame: &mut Frame) -> Result<()> { fn read(&mut self, frame: &mut Frame) -> Result<()> {
let mut step: i32 = 0; let mut step: c_int = 0;
let mut lambda: f32 = 0.0; let mut lambda: c_float = 0.0;
let num_atoms = self let num_atoms = self
.get_num_atoms() .get_num_atoms()
@@ -395,13 +393,9 @@ impl Trajectory for TRRTrajectory {
} }
unsafe { unsafe {
// C lib requires an i32 to be passed, but step is exposed it as u32
// (A step cannot be negative, can it?). So we need to create a step
// variable to pass to read_trr and cast it afterwards to u32.
// Similar for lambda.
let code = xdrfile_trr::read_trr( let code = xdrfile_trr::read_trr(
self.handle.xdrfile, self.handle.xdrfile,
to_i32(num_atoms, ErrorTask::Read)?, to_c_int(num_atoms, ErrorTask::Read)?,
&mut step, &mut step,
&mut frame.time, &mut frame.time,
&mut lambda, &mut lambda,
@@ -422,8 +416,8 @@ impl Trajectory for TRRTrajectory {
unsafe { unsafe {
let code = xdrfile_trr::write_trr( let code = xdrfile_trr::write_trr(
self.handle.xdrfile, self.handle.xdrfile,
to_i32(frame.len(), ErrorTask::Write)?, to_c_int(frame.len(), ErrorTask::Write)?,
to_i32(frame.step, ErrorTask::Write)?, to_c_int(frame.step, ErrorTask::Write)?,
frame.time, frame.time,
0.0, 0.0,
frame.box_vector.as_ptr() as *mut [[f32; 3]; 3], frame.box_vector.as_ptr() as *mut [[f32; 3]; 3],
@@ -453,11 +447,11 @@ impl Trajectory for TRRTrajectory {
fn get_num_atoms(&mut self) -> Result<usize> { fn get_num_atoms(&mut self) -> Result<usize> {
self.num_atoms self.num_atoms
.get_or_create(|| { .get_or_create(|| {
let mut num_atoms: i32 = 0; let mut num_atoms: c_int = 0;
unsafe { unsafe {
let path = path_to_cstring(&self.handle.path)?; let path = path_to_cstring(&self.handle.path)?;
let path_p = path.into_raw(); let path_p = path.into_raw();
let code = xdrfile_trr::read_trr_natoms(path_p, &mut num_atoms as *const i32); let code = xdrfile_trr::read_trr_natoms(path_p, &mut num_atoms as *const c_int);
// Reconstitute the CString so it is deallocated correctly // Reconstitute the CString so it is deallocated correctly
let _ = CString::from_raw(path_p); let _ = CString::from_raw(path_p);
@@ -802,19 +796,22 @@ mod tests {
} }
#[test] #[test]
fn test_to_i32() -> Result<()> { fn test_to_c_int() -> Result<()> {
assert_eq!(24234_i32, to_i32(24234_usize, ErrorTask::Read)?); assert_eq!(24234 as c_int, to_c_int(24234_usize, ErrorTask::Read)?);
let try_from_int_err = match u8::try_from(-1) { let try_from_int_err = match u8::try_from(-1) {
Err(e) => e, Err(e) => e,
_ => panic!("Conversion from -1 to u8 succeeded"), _ => panic!("Conversion from -1 to u8 succeeded"),
}; };
let expected = Error::CastFromI32Failed { let expected = Error::CastToCintFailed {
source: try_from_int_err, source: try_from_int_err,
task: ErrorTask::Write, task: ErrorTask::Write,
value: 3_294_967_295_usize, value: 3_294_967_295_usize,
}; };
assert_eq!(Err(expected), to_i32(3_294_967_295_usize, ErrorTask::Write)); assert_eq!(
Err(expected),
to_c_int(3_294_967_295_usize, ErrorTask::Write)
);
Ok(()) Ok(())
} }