#[repr(C)]pub struct CAtom {Show 20 fields
pub atomic_number: u64,
pub x: f64,
pub y: f64,
pub z: f64,
pub atom_id: u64,
pub mass: f64,
pub is_fixed: bool,
pub fixed_x: bool,
pub fixed_y: bool,
pub fixed_z: bool,
pub vx: f64,
pub vy: f64,
pub vz: f64,
pub has_velocity: bool,
pub fx: f64,
pub fy: f64,
pub fz: f64,
pub has_forces: bool,
pub energy: f64,
pub has_energy: bool,
}Expand description
Transparent atom record extracted via rkr_frame_to_c_frame.
is_fixed is the OR of fixed_x, fixed_y, fixed_z; it is kept
for source compatibility with pre-spec-v2 callers that did not have
per-axis flags. New code should use the per-axis fields.
vx/vy/vz, fx/fy/fz, and energy carry meaningful values
only when has_velocity, has_forces, or has_energy is true
respectively; the values are zeroed otherwise.
Fields§
§atomic_number: u64§x: f64§y: f64§z: f64§atom_id: u64§mass: f64§is_fixed: boolTrue when any of fixed_x, fixed_y, fixed_z is true.
Kept for source compatibility; prefer the per-axis fields.
fixed_x: bool§fixed_y: bool§fixed_z: bool§vx: f64§vy: f64§vz: f64§has_velocity: bool§fx: f64§fy: f64§fz: f64§has_forces: bool§energy: f64Per-atom energy contribution; meaningful only when
has_energy is true. See crate::types::SECTION_ENERGIES.
has_energy: boolAuto Trait Implementations§
impl Freeze for CAtom
impl RefUnwindSafe for CAtom
impl Send for CAtom
impl Sync for CAtom
impl Unpin for CAtom
impl UnsafeUnpin for CAtom
impl UnwindSafe for CAtom
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more