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use nalgebra::Vector3;
use serde::{Deserialize, Serialize};
#[cfg(feature = "rayon")]
use rayon::prelude::*;
use crate::constants::BOLTZMANN;
use crate::potentials::Potentials;
use crate::system::System;
pub trait Property {
type Res;
fn calculate(&self, system: &System, potentials: &Potentials) -> Self::Res;
}
pub trait IntrinsicProperty {
type Res;
fn calculate_intrinsic(&self, system: &System) -> Self::Res;
}
impl<T: IntrinsicProperty> Property for T {
type Res = T::Res;
fn calculate(&self, system: &System, _: &Potentials) -> Self::Res {
<T as IntrinsicProperty>::calculate_intrinsic(&self, system)
}
}
#[derive(Clone, Copy, Debug, Serialize, Deserialize)]
pub struct Forces;
impl Property for Forces {
type Res = Vec<Vector3<f32>>;
#[cfg(not(feature = "rayon"))]
fn calculate(&self, system: &System, potentials: &Potentials) -> Self::Res {
let pairwise_forces: Vec<Vec<((usize, usize), Vector3<f32>)>> = potentials
.pairs
.iter()
.map(|descriptor| {
descriptor
.indices
.iter()
.map(|(i, j)| {
let pos_i = system.positions[*i];
let pos_j = system.positions[*j];
let r = system.cell().distance(&pos_i, &pos_j);
let indices = (*i, *j);
let mut force = Vector3::zeros();
if descriptor.meta.cutoff > r {
let dir = system.cell().direction(&pos_i, &pos_j);
force = descriptor.potential.force(r) * dir;
}
(indices, force)
})
.collect()
})
.collect();
let mut forces: Vec<Vector3<f32>> = vec![Vector3::zeros(); system.size()];
pairwise_forces.iter().for_each(|pair_group| {
pair_group.iter().for_each(|((i, j), force)| {
forces[*i] += force;
forces[*j] -= force;
})
});
forces
}
#[cfg(feature = "rayon")]
fn calculate(&self, system: &System, potentials: &Potentials) -> Self::Res {
let pairwise_forces: Vec<Vec<((usize, usize), Vector3<f32>)>> = potentials
.pairs
.iter()
.map(|descriptor| {
descriptor
.indices
.par_iter()
.map(|(i, j)| {
let pos_i = system.positions[*i];
let pos_j = system.positions[*j];
let r = system.cell().distance(&pos_i, &pos_j);
let indices = (*i, *j);
let mut force = Vector3::zeros();
if descriptor.meta.cutoff > r {
let dir = system.cell().direction(&pos_i, &pos_j);
force = descriptor.potential.force(r) * dir;
}
(indices, force)
})
.collect()
})
.collect();
let mut forces: Vec<Vector3<f32>> = vec![Vector3::zeros(); system.size()];
pairwise_forces.iter().for_each(|pair_group| {
pair_group.iter().for_each(|((i, j), force)| {
forces[*i] += force;
forces[*j] -= force;
})
});
forces
}
}
#[derive(Clone, Copy, Debug, Serialize, Deserialize)]
pub struct PotentialEnergy;
impl Property for PotentialEnergy {
type Res = f32;
#[cfg(not(feature = "rayon"))]
fn calculate(&self, system: &System, potentials: &Potentials) -> Self::Res {
potentials
.pairs
.iter()
.map(|descriptor| {
let _sum: f32 = descriptor
.indices
.iter()
.map(|(i, j)| {
let pos_i = system.positions[*i];
let pos_j = system.positions[*j];
let r = system.cell().distance(&pos_i, &pos_j);
let mut energy = 0 as f32;
if descriptor.meta.cutoff > r {
energy = descriptor.potential.energy(r)
}
energy
})
.sum();
_sum
})
.sum()
}
#[cfg(feature = "rayon")]
fn calculate(&self, system: &System, potentials: &Potentials) -> Self::Res {
potentials
.pairs
.iter()
.map(|descriptor| {
let _sum: f32 = descriptor
.indices
.par_iter()
.map(|(i, j)| {
let pos_i = system.positions[*i];
let pos_j = system.positions[*j];
let r = system.cell().distance(&pos_i, &pos_j);
let mut energy = 0 as f32;
if descriptor.meta.cutoff > r {
energy = descriptor.potential.energy(r)
}
energy
})
.sum();
_sum
})
.sum()
}
}
#[derive(Clone, Copy, Debug, Serialize, Deserialize)]
pub struct KineticEnergy;
impl IntrinsicProperty for KineticEnergy {
type Res = f32;
fn calculate_intrinsic(&self, system: &System) -> <Self as IntrinsicProperty>::Res {
let kinetic_energy: f32 = system
.elements
.iter()
.zip(system.velocities.iter())
.map(|(elem, vel)| 0.5 * elem.mass() * vel.norm_squared())
.sum();
kinetic_energy
}
}
#[derive(Clone, Copy, Debug, Serialize, Deserialize)]
pub struct TotalEnergy;
impl Property for TotalEnergy {
type Res = f32;
fn calculate(&self, system: &System, potentials: &Potentials) -> Self::Res {
let kinetic = KineticEnergy.calculate(system, potentials);
let potential = PotentialEnergy.calculate(system, potentials);
kinetic + potential
}
}
#[derive(Clone, Copy, Debug, Serialize, Deserialize)]
pub struct Temperature;
impl IntrinsicProperty for Temperature {
type Res = f32;
fn calculate_intrinsic(&self, system: &System) -> <Self as IntrinsicProperty>::Res {
let kinetic = KineticEnergy.calculate_intrinsic(system);
let dof = (system.size() * 3) as f32;
2.0 * kinetic / (dof * BOLTZMANN)
}
}