Enum ScanType 

pub enum ScanType {
    Bond {
        atoms: (usize, usize),
    },
    Angle {
        atoms: (usize, usize, usize),
    },
}

Specifies the type of coordinate for PES scanning.

PES (Potential Energy Surface) scans systematically vary a geometric parameter to explore how the energy changes. This enum defines what type of coordinate is being scanned.

Examples

• Bond { atoms: (1, 2) }: Scan the bond length between atoms 1 and 2
• Angle { atoms: (1, 2, 3) }: Scan the angle formed by atoms 1-2-3

Variants

Bond

Scan a bond length between two atoms.

Fields

atoms: (usize, usize)

Tuple of (atom1, atom2) indices (1-based in input, converted to 0-based internally).

Angle

Scan a bond angle between three atoms.

Fields

atoms: (usize, usize, usize)

Tuple of (atom1, atom2, atom3) indices defining the angle.

Trait Implementations

impl Clone for ScanType

fn clone(&self) -> ScanType

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for ScanType

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ScanType

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for ScanType

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.