optrs 0.1.0

Forcefield molecule optimization
Documentation 
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use crate::coordinates::{Point, Vector3D};
use crate::molecule::Molecule;

pub trait Forcefield {

    fn new(molecule: &Molecule) -> Self where Self: Sized;

    fn energy(&mut self, coordinates: &Vec<Point>) -> f64;

    fn gradient(&mut self, coordinates: &Vec<Point>) -> &Vec<Vector3D>;
}


pub trait EnergyFunction{

    fn involves_idxs(&self, idxs: Vec<usize>) -> bool;

    fn force_constant(&self) -> f64;

    fn energy(&self, coordinates: &Vec<Point>) -> f64;

    fn add_gradient(&self,
                    coordinates: &Vec<Point>,
                    gradient:    &mut Vec<Vector3D>);
}