Struct G96 

pub struct G96<T> { /* private fields */ }

GROMOS96 bond potential.

Parameters

• k: Force constant (energy/length^4 units)
• r0: Equilibrium distance (length units)

Precomputed Values

• k_quarter: Stores k/4 for efficient computation
• r0_sq: Stores r0^2 to avoid sqrt

Implementations

impl<T: Vector> G96<T>

pub fn new(k: f64, r0: f64) -> Self

Creates a new GROMOS96 bond potential.

Arguments

• k: Force constant (energy/length^4 units)
• r0: Equilibrium bond length (length units)

Example

use potentials::bond::G96;

// Convert from harmonic: k_g96 = k_harm / r0^2
let k_harm = 300.0;
let r0 = 1.54;
let bond = G96::<f64>::new(k_harm / (r0 * r0), r0);

pub fn from_r0_sq(k: f64, r0_sq: f64) -> Self

Creates from r0 squared directly (avoids a multiplication).

pub fn r0_sq(&self) -> T

Returns the equilibrium distance squared.

Trait Implementations

impl<T: Clone> Clone for G96<T>

fn clone(&self) -> G96<T>

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<T: Debug> Debug for G96<T>

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

Formats the value using the given formatter.

impl<T: PartialEq> PartialEq for G96<T>

fn eq(&self, other: &G96<T>) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl<T: Vector> Potential2<T> for G96<T>

fn energy(&self, r_sq: T) -> T

Computes the potential energy.

V(r) = (k/4) * (r^2 - r0^2)^2

Note: No sqrt required!

fn force_factor(&self, r_sq: T) -> T

Computes the force factor.

dV/dr = (k/4) * 2 * (r^2 - r0^2) * 2r = k * r * (r^2 - r0^2)
S = -(dV/dr)/r = -k * (r^2 - r0^2)

Note: No sqrt or division required!

fn energy_force(&self, r_sq: T) -> (T, T)

Computes energy and force factor together (optimized).

Shares the computation of delta.

impl<T: Copy> Copy for G96<T>

impl<T> StructuralPartialEq for G96<T>