AngleKernel

dreid_kernel

Trait AngleKernel 

Source 
pub trait AngleKernel<T: Real> {
    type Params: Copy;

    // Required methods
    fn energy(cos_angle: T, params: Self::Params) -> T;
    fn diff(cos_angle: T, params: Self::Params) -> T;
    fn compute(cos_angle: T, params: Self::Params) -> EnergyDiff<T>;
}
Expand description

Trait for bending potentials (Angle) and inversion potentials (Improper).

Models interaction energy as a function of the cosine of an angle $\theta$ or $\psi$.

§Mathematical Contract

  • Input: Cosine of the angle ($\cos\theta$).
    • For Angles: $\cos\theta = \hat{r}_{ji} \cdot \hat{r}_{jk}$
    • For Inversions: $\cos\psi = \hat{n}_{jik} \cdot \hat{r}_{il}$
  • Output (Diff): The torque-like factor $\Gamma$ defined as: $$ \Gamma = \frac{dE}{d(\cos\theta)} $$

Required Associated Types§

Source

type Params: Copy

Associated constants/parameters required by the potential (e.g., $k, \theta_0$).

Required Methods§

Source

fn energy(cos_angle: T, params: Self::Params) -> T

Computes only the potential energy.

Source

fn diff(cos_angle: T, params: Self::Params) -> T

Computes only the torque-like factor $\Gamma$.

Source

fn compute(cos_angle: T, params: Self::Params) -> EnergyDiff<T>

Computes both energy and torque-like factor efficiently. Should share intermediate calculations where possible.

Dyn Compatibility§

This trait is not dyn compatible.

In older versions of Rust, dyn compatibility was called "object safety", so this trait is not object safe.

Implementors§