Struct ScanSpec 

pub struct ScanSpec {
    pub scan_type: ScanType,
    pub start: f64,
    pub num_points: usize,
    pub step_size: f64,
}

Specifies a potential energy surface scan over a geometric coordinate.

PES scans are used to explore how the energy changes as a function of a geometric parameter. This is useful for:

• Finding transition states
• Mapping reaction paths
• Generating energy profiles
• Studying conformational flexibility

Fields

scan_type: ScanType

Type of scan (bond length or bond angle)

start: f64

Starting value for the scan (in Angstroms for bonds, degrees for angles)

num_points: usize

Number of scan points to generate

step_size: f64

Step size between scan points (in Angstroms or degrees)

Trait Implementations

impl Clone for ScanSpec

fn clone(&self) -> ScanSpec

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ScanSpec

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ScanSpec

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for ScanSpec

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

where __S: Serializer,

Serialize this value into the given Serde serializer.