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
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
use crate::Real;
const ALPHA: f64 = 3.0 / (2.0 * std::f64::consts::PI);
const TWO_THIRDS: f64 = 2.0 / 3.0;
const ONE_SIXTH: f64 = 1.0 / 6.0;
#[inline(always)]
fn cubic_function_f64(q: f64) -> f64 {
if q < 1.0 {
return ALPHA * (TWO_THIRDS - q * q + 0.5 * q * q * q);
} else if q < 2.0 {
let x = 2.0 - q;
return ALPHA * ONE_SIXTH * x * x * x;
} else {
return 0.0;
}
}
#[inline(always)]
pub fn cubic_kernel_r_f64(r: f64, h: f64) -> f64 {
let q = (2.0 * r) / h;
8.0 * cubic_function_f64(q) / (h * h * h)
}
#[inline(always)]
pub fn cubic_kernel_r<R: Real>(r: R, h: R) -> R {
let r = r.to_f64().unwrap();
let h = h.to_f64().unwrap();
R::from_f64(cubic_kernel_r_f64(r, h)).unwrap()
}
#[test]
fn test_cubic_kernel_r_compact_support() {
let hs = [0.025, 0.1, 2.0];
for h in hs.iter().copied() {
assert_eq!(cubic_kernel_r(h, h), 0.0);
assert_eq!(cubic_kernel_r(2.0 * h, h), 0.0);
assert_eq!(cubic_kernel_r(10.0 * h, h), 0.0);
}
}
#[test]
fn test_cubic_kernel_r_integral() {
use nalgebra::Vector3;
let hs = [0.025, 0.1, 2.0];
let n = 10;
for h in hs.iter().copied() {
let dr = h / (n as f64);
let dvol = dr * dr * dr;
let mut integral = 0.0;
for i in -n..n {
for j in -n..n {
for k in -n..n {
let r_in = Vector3::new(i as f64, j as f64, k as f64) * dr;
let r_out = Vector3::new((i + 1) as f64, (j + 1) as f64, (k + 1) as f64) * dr;
let r = ((r_in + r_out) * 0.5).norm();
integral += dvol * cubic_kernel_r(r, h);
}
}
}
assert!((integral - 1.0).abs() <= 1e-5);
}
}
pub struct DiscreteSquaredDistanceCubicKernel<R: Real> {
values: Vec<R>,
dr: R,
}
impl<R: Real> DiscreteSquaredDistanceCubicKernel<R> {
pub fn new(n: usize, h: R) -> Self {
let mut values = Vec::with_capacity(n);
let compact_support = h;
let compact_support_squared = compact_support * compact_support;
let dr = compact_support_squared / R::from_usize(n).unwrap();
for i in 0..n {
let i_and_half = R::from_usize(i).unwrap() + R::from_f64(0.5).unwrap();
let r_squared = dr * i_and_half;
let r = r_squared.sqrt();
values.push(cubic_kernel_r(r, h));
}
Self { values, dr }
}
#[inline(always)]
pub fn evaluate(&self, r_squared: R) -> R {
let normalized = (r_squared / self.dr).round();
let bin = normalized.to_usize().unwrap().min(self.values.len() - 1);
self.values[bin]
}
}
#[test]
fn test_discrete_kernel() {
let n = 10000;
let h = 0.025;
let kernel = DiscreteSquaredDistanceCubicKernel::new(n, h);
let dr = h / (n as f64);
for i in 0..n {
let r = (i as f64) * dr;
let rr = r * r;
let discrete = kernel.evaluate(rr);
let continuous = cubic_kernel_r_f64(r, h);
let diff = (discrete - continuous).abs();
let rel_diff = diff / continuous;
if rel_diff > 5e-2 && diff > 1e-1 {
eprintln!(
"at r={}, r/h={}, discrete: {}, continuous: {}, diff: {}, rel_diff: {}",
r,
r / h,
discrete,
continuous,
diff,
rel_diff
);
assert!(false);
}
}
}