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use std::convert::TryFrom;
use std::ffi::{CStr, CString};
use spglib_sys as ffi;
use crate::error::SpglibError;
#[derive(Clone, Debug)]
pub struct Spacegroup {
pub number: i32,
pub international_short: String,
pub international_full: String,
pub international: String,
pub schoenflies: String,
pub hall_symbol: String,
pub choice: String,
pub pointgroup_international: String,
pub pointgroup_schoenflies: String,
pub arithmetic_crystal_class_number: i32,
pub arithmetic_crystal_class_symbol: String,
}
impl TryFrom<ffi::SpglibSpacegroupType> for Spacegroup {
type Error = SpglibError;
fn try_from(value: ffi::SpglibSpacegroupType) -> Result<Self, Self::Error> {
let ptr = value;
let number = ptr.number as i32;
let international_short =
match CString::from(unsafe { CStr::from_ptr(ptr.international_short.as_ptr()) })
.to_str()
{
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let international_full = match CString::from(unsafe {
CStr::from_ptr(ptr.international_full.as_ptr())
})
.to_str()
{
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let international =
match CString::from(unsafe { CStr::from_ptr(ptr.international.as_ptr()) }).to_str() {
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let schoenflies =
match CString::from(unsafe { CStr::from_ptr(ptr.schoenflies.as_ptr()) }).to_str() {
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let hall_symbol =
match CString::from(unsafe { CStr::from_ptr(ptr.hall_symbol.as_ptr()) }).to_str() {
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let choice = match CString::from(unsafe { CStr::from_ptr(ptr.choice.as_ptr()) }).to_str() {
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let pointgroup_international =
match CString::from(unsafe { CStr::from_ptr(ptr.pointgroup_international.as_ptr()) })
.to_str()
{
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let pointgroup_schoenflies =
match CString::from(unsafe { CStr::from_ptr(ptr.pointgroup_schoenflies.as_ptr()) })
.to_str()
{
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
let arithmetic_crystal_class_number = ptr.arithmetic_crystal_class_number as i32;
let arithmetic_crystal_class_symbol = match CString::from(unsafe {
CStr::from_ptr(ptr.arithmetic_crystal_class_symbol.as_ptr())
})
.to_str()
{
Ok(s) => String::from(s),
Err(_) => return Err(SpglibError::Unknown),
};
Ok(Spacegroup {
number,
international_short,
international_full,
international,
schoenflies,
hall_symbol,
choice,
pointgroup_international,
pointgroup_schoenflies,
arithmetic_crystal_class_number,
arithmetic_crystal_class_symbol,
})
}
}
impl Spacegroup {
pub fn from_hall_number(hall_number: i32) -> Spacegroup {
let raw = unsafe { ffi::spg_get_spacegroup_type(hall_number) };
Spacegroup::try_from(raw).unwrap()
}
}
#[cfg(test)]
mod tests {
use crate::spacegroup::Spacegroup;
#[test]
fn spacegroup_from_hall_number() {
let res = Spacegroup::from_hall_number(446);
assert_eq!(res.number, 156);
assert_eq!(&res.international_short, "P3m1");
assert_eq!(&res.international_full, "P 3 m 1");
assert_eq!(&res.international, "P 3 m 1");
assert_eq!(&res.schoenflies, "C3v^1");
assert_eq!(&res.hall_symbol, "P 3 -2\"");
assert_eq!(&res.choice, "");
assert_eq!(&res.pointgroup_international, "3m");
assert_eq!(&res.pointgroup_schoenflies, "C3v");
assert_eq!(res.arithmetic_crystal_class_number, 45);
assert_eq!(&res.arithmetic_crystal_class_symbol, "3m1P");
}
}