feos-campd 0.3.3

Computer-aided molecular and process design using the FeOs framework.
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136

use num_dual::DualNum;
use std::iter::Product;
use std::ops::{Add, AddAssign, Index, IndexMut, Mul, MulAssign};
use std::slice::Iter;

#[derive(Clone, Copy, Debug, PartialEq)]
pub struct Polynomial2<D, const M: usize, const N: usize>([[D; N]; M]);
pub type Polynomial<D, const N: usize> = Polynomial2<D, 1, N>;

impl<D: DualNum<f64> + Copy> Polynomial<D, 2> {
    pub fn new(p: D) -> Self {
        Polynomial2([[D::from(1.0) - p, p]])
    }
}

impl<D: DualNum<f64> + Copy, const M: usize, const N: usize> Polynomial2<D, M, N> {
    pub fn zero() -> Self {
        Polynomial2([[D::zero(); N]; M])
    }
}

impl<D: DualNum<f64> + Copy, const N: usize> Polynomial<D, N> {
    fn one() -> Self {
        let mut one = Self::zero();
        one[0] = D::one();
        one
    }

    pub fn sum(&self) -> D {
        self.0[0].into_iter().sum()
    }

    pub fn iter(&self) -> Iter<D> {
        self.0[0].iter()
    }
}

impl<D: DualNum<f64> + Copy, const N: usize> Index<usize> for Polynomial<D, N> {
    type Output = D;
    fn index(&self, index: usize) -> &Self::Output {
        &self.0[0][index]
    }
}

impl<D: DualNum<f64> + Copy, const N: usize> IndexMut<usize> for Polynomial<D, N> {
    fn index_mut(&mut self, index: usize) -> &mut Self::Output {
        &mut self.0[0][index]
    }
}

impl<D: DualNum<f64> + Copy, const M: usize, const N: usize> Index<(usize, usize)>
    for Polynomial2<D, M, N>
{
    type Output = D;
    fn index(&self, index: (usize, usize)) -> &Self::Output {
        let (i, j) = index;
        &self.0[i][j]
    }
}

impl<D: DualNum<f64> + Copy, const M: usize, const N: usize> Add for Polynomial2<D, M, N> {
    type Output = Self;
    fn add(mut self, other: Self) -> Self {
        self += other;
        self
    }
}

impl<D: DualNum<f64> + Copy, const M: usize, const N: usize> AddAssign for Polynomial2<D, M, N> {
    fn add_assign(&mut self, other: Self) {
        for i in 0..M {
            for j in 0..N {
                self.0[i][j] += other.0[i][j]
            }
        }
    }
}

impl<D: DualNum<f64> + Copy, const N: usize> Mul<Polynomial<D, 2>> for Polynomial<D, N> {
    type Output = Self;
    fn mul(self, other: Polynomial<D, 2>) -> Self {
        let [[b0, b1]] = other.0;
        let mut res = self * b0;
        for i in 1..N {
            res[i] += self[i - 1] * b1;
        }
        res
    }
}

impl<D: DualNum<f64> + Copy, const M: usize, const N: usize> Mul<D> for Polynomial2<D, M, N> {
    type Output = Self;
    fn mul(mut self, other: D) -> Self {
        self *= other;
        self
    }
}

impl<D: DualNum<f64> + Copy, const M: usize, const N: usize> MulAssign<D> for Polynomial2<D, M, N> {
    fn mul_assign(&mut self, other: D) {
        for i in 0..M {
            for j in 0..N {
                self.0[i][j] *= other
            }
        }
    }
}

impl<D: DualNum<f64> + Copy, const N: usize> Product<Polynomial<D, 2>> for Polynomial<D, N> {
    fn product<I: Iterator<Item = Polynomial<D, 2>>>(iter: I) -> Self {
        iter.fold(Self::one(), |acc, a| acc * a)
    }
}

impl<D: DualNum<f64> + Copy, const M: usize> Polynomial<D, M> {
    pub fn outer_product<const N: usize>(self, other: Polynomial<D, N>) -> Polynomial2<D, M, N> {
        let mut mat = [[D::zero(); N]; M];
        for i in 0..M {
            for j in 0..N {
                mat[i][j] = self[i] * other[j]
            }
        }
        Polynomial2(mat)
    }
}

#[cfg(test)]
mod test {
    use super::*;
    #[test]
    fn test_mul() {
        let p1 = Polynomial2([[1.0, 2.0]]);
        let p2 = Polynomial2([[4.0, 5.0, 6.0]]);
        assert_eq!(p2 * p1, Polynomial2([[4.0, 13.0, 16.0]]));
    }
}