Trait Force

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pub trait Force {
    // Required methods
    fn system_name(&self) -> &str;
    fn potential(&self, particle: &Particle, other: &Particle) -> f64;

    // Provided methods
    fn force(&self, particle: &Particle, other: &Particle) -> Vec3 { ... }
    fn apply_force(&self, particle: &mut Particle, other: &mut Particle) { ... }
}

Expand description

The trait for force systems. A force system is a mathematical model which describes the potential energy between two particles.

This trait provides two methods Force::potential and Force::force for interacting with the force system. The potential is the scalar value used as the factor to the normalized force vector.

The method Force::system_name is used for serialization of the force system.

Required Methods§

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fn system_name(&self) -> &str

§Returns

Name of the force system, which is used for serialization and deserialization. The characters are expected to be in dash-case.

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fn potential(&self, particle: &Particle, other: &Particle) -> f64

Calculates the potential energy between two particles.

Provided Methods§

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fn force(&self, particle: &Particle, other: &Particle) -> Vec3

Calculates the force between two particles. For directly applying the force, see Force::apply_force.

§Formula

F = -U / r    (simplified to scalar, actually a vector)

The resulting force is a three dimensional vector pointing towards the other particle. The magnitude is the fraction of potential energy and distance.

§Returns

The force vector that should be applied to the first particle. According to the Third Law the second particle should receive the negated force.

§Example

use moldyn_core::{Particle, Vec3, LennardJonesForce, Force};

let mut particle1 = Particle::from_data(Vec3::new(0.0, 0.0, 0.0), Vec3::zero(), 1.0);
let mut particle2 = Particle::from_data(Vec3::new(1.0, 0.0, 0.0), Vec3::zero(), 1.0);

let force = LennardJonesForce::default().force(&particle1, &particle2);

particle1.apply_force(force);
particle2.apply_force(-force);

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fn apply_force(&self, particle: &mut Particle, other: &mut Particle)

Applies the calculated force to a particle pair.

§Example

use moldyn_core::{Particle, Vec3, LennardJonesForce, Force};

let mut particle1 = Particle::from_data(Vec3::new(0.0, 0.0, 0.0), Vec3::zero(), 1.0);
let mut particle2 = Particle::from_data(Vec3::new(1.0, 0.0, 0.0), Vec3::zero(), 1.0);

let lennard_jones = LennardJonesForce::default();
let force = lennard_jones.apply_force(&mut particle1, &mut particle2);

Trait Implementations§

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impl Default for Box<dyn Force>

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fn default() -> Self

The default force calculation system for this project is the lennard jones potential. If not specified, the system will be initialized with default parameters.

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