Struct castep_model_core::atom::AtomView

pub struct AtomView<'a, T: ModelInfo> { /* private fields */ }

Implementations

impl<'a, T: ModelInfo> AtomView<'a, T>

pub fn xyz(&self) -> &Point3<f64>

Examples found in repository

src/atom/mod.rs (line 64)

    fn from(src: AtomView<'a, T>) -> Self {
        Self {
            element_symbol: src.element_symbol().into(),
            atomic_number: *src.atomic_number(),
            xyz: src.xyz().to_owned(),
            fractional_xyz: src.fractional_xyz().copied(),
            atom_id: *src.atom_id(),
            format_type: T::default(),
        }
    }

src/lattice/mod.rs (line 56)

    pub fn get_vector_ab(&self, a_id: u32, b_id: u32) -> Result<Vector3<f64>, InvalidIndex> {
        if a_id != b_id {
            let atom_a_xyz = self.view_atom_by_id(a_id)?.xyz().to_owned();
            let atom_b_xyz = self.view_atom_by_id(b_id)?.xyz().to_owned();
            Ok(atom_b_xyz - atom_a_xyz)
        } else {
            Err(InvalidIndex)
        }
    }

src/model_type/msi.rs (line 175)

    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(
            f,
            r#"  ({item_id} Atom
    (A C ACL "{elm_id} {elm}")
    (A C Label "{elm}")
    (A D XYZ ({x:.12} {y:.12} {z:.12}))
    (A I Id {atom_id})
  )
"#,
            item_id = self.atom_id() + 1,
            elm_id = self.atomic_number(),
            elm = self.element_symbol(),
            x = self.xyz().x,
            y = self.xyz().y,
            z = self.xyz().z,
            atom_id = self.atom_id(),
        )
    }

pub fn element_symbol(&self) -> &str

Examples found in repository

src/atom/mod.rs (line 62)

    fn from(src: AtomView<'a, T>) -> Self {
        Self {
            element_symbol: src.element_symbol().into(),
            atomic_number: *src.atomic_number(),
            xyz: src.xyz().to_owned(),
            fractional_xyz: src.fractional_xyz().copied(),
            atom_id: *src.atom_id(),
            format_type: T::default(),
        }
    }

src/model_type/msi.rs (line 174)

    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(
            f,
            r#"  ({item_id} Atom
    (A C ACL "{elm_id} {elm}")
    (A C Label "{elm}")
    (A D XYZ ({x:.12} {y:.12} {z:.12}))
    (A I Id {atom_id})
  )
"#,
            item_id = self.atom_id() + 1,
            elm_id = self.atomic_number(),
            elm = self.element_symbol(),
            x = self.xyz().x,
            y = self.xyz().y,
            z = self.xyz().z,
            atom_id = self.atom_id(),
        )
    }

pub fn atomic_number(&self) -> &u8

Examples found in repository

src/atom/mod.rs (line 63)

    fn from(src: AtomView<'a, T>) -> Self {
        Self {
            element_symbol: src.element_symbol().into(),
            atomic_number: *src.atomic_number(),
            xyz: src.xyz().to_owned(),
            fractional_xyz: src.fractional_xyz().copied(),
            atom_id: *src.atom_id(),
            format_type: T::default(),
        }
    }

src/model_type/msi.rs (line 173)

    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(
            f,
            r#"  ({item_id} Atom
    (A C ACL "{elm_id} {elm}")
    (A C Label "{elm}")
    (A D XYZ ({x:.12} {y:.12} {z:.12}))
    (A I Id {atom_id})
  )
"#,
            item_id = self.atom_id() + 1,
            elm_id = self.atomic_number(),
            elm = self.element_symbol(),
            x = self.xyz().x,
            y = self.xyz().y,
            z = self.xyz().z,
            atom_id = self.atom_id(),
        )
    }

pub fn fractional_xyz(&self) -> Option<&Point3<f64>>

Examples found in repository

src/atom/mod.rs (line 65)

    fn from(src: AtomView<'a, T>) -> Self {
        Self {
            element_symbol: src.element_symbol().into(),
            atomic_number: *src.atomic_number(),
            xyz: src.xyz().to_owned(),
            fractional_xyz: src.fractional_xyz().copied(),
            atom_id: *src.atom_id(),
            format_type: T::default(),
        }
    }

pub fn atom_id(&self) -> &u32

Examples found in repository

src/atom/mod.rs (line 66)

    fn from(src: AtomView<'a, T>) -> Self {
        Self {
            element_symbol: src.element_symbol().into(),
            atomic_number: *src.atomic_number(),
            xyz: src.xyz().to_owned(),
            fractional_xyz: src.fractional_xyz().copied(),
            atom_id: *src.atom_id(),
            format_type: T::default(),
        }
    }

src/model_type/msi.rs (line 172)

    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(
            f,
            r#"  ({item_id} Atom
    (A C ACL "{elm_id} {elm}")
    (A C Label "{elm}")
    (A D XYZ ({x:.12} {y:.12} {z:.12}))
    (A I Id {atom_id})
  )
"#,
            item_id = self.atom_id() + 1,
            elm_id = self.atomic_number(),
            elm = self.element_symbol(),
            x = self.xyz().x,
            y = self.xyz().y,
            z = self.xyz().z,
            atom_id = self.atom_id(),
        )
    }

Trait Implementations

impl<'a> Display for AtomView<'a, MsiModel>

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'a, T: ModelInfo> From<AtomView<'a, T>> for Atom<T>

fn from(src: AtomView<'a, T>) -> Self

Converts to this type from the input type.