pub struct OrbitalMeshResult {
pub mesh: IsosurfaceMesh,
pub grid: VolumetricGrid,
pub method: MeshMethod,
pub mo_index: usize,
pub homo_index: usize,
pub orbital_energies: Vec<f64>,
pub gap: f64,
}Expand description
Result of orbital mesh generation including method context.
Fields§
§mesh: IsosurfaceMeshThe generated isosurface mesh.
grid: VolumetricGridThe volumetric grid (orbital values on a 3D grid).
method: MeshMethodMethod used.
mo_index: usizeMO index that was visualized.
homo_index: usizeHOMO index for reference.
orbital_energies: Vec<f64>Orbital energies (eV) from the chosen method.
gap: f64HOMO-LUMO gap (eV).
Trait Implementations§
Source§impl Clone for OrbitalMeshResult
impl Clone for OrbitalMeshResult
Source§fn clone(&self) -> OrbitalMeshResult
fn clone(&self) -> OrbitalMeshResult
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreSource§impl Debug for OrbitalMeshResult
impl Debug for OrbitalMeshResult
Source§impl<'de> Deserialize<'de> for OrbitalMeshResult
impl<'de> Deserialize<'de> for OrbitalMeshResult
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Deserialize this value from the given Serde deserializer. Read more
Auto Trait Implementations§
impl Freeze for OrbitalMeshResult
impl RefUnwindSafe for OrbitalMeshResult
impl Send for OrbitalMeshResult
impl Sync for OrbitalMeshResult
impl Unpin for OrbitalMeshResult
impl UnsafeUnpin for OrbitalMeshResult
impl UnwindSafe for OrbitalMeshResult
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
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
fn into_either(self, into_left: bool) -> Either<Self, Self>
Converts
self into a Left variant of Either<Self, Self>
if into_left is true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
Converts
self into a Left variant of Either<Self, Self>
if into_left(&self) returns true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.