RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
DCLV_dots.h
Go to the documentation of this file.
1/*=================================================================*/
2/* Copyright (C) 2024 Greg Landrum and other RDKit contributors */
3/* Contributed by NextMove Software, Cambridge, UK. */
4/* */
5/* */
6/* @@ All Rights Reserved @@ */
7/* The contents are covered by the terms of the */
8/* BSD license, which is included in the file */
9/* license.txt. */
10/*=================================================================*/
11
12// set of standard dots for computing the DCLV values
13// based on a 320 faced polyhedron
14#pragma once
15#include <Geometry/point.h>
16
17#define NUMDOTS 320
18
19double standardArea = 12.3298;
20double dotArea = 0.03853087;
21
22// static const float standardDots[NUMDOTS][3]
23static const RDGeom::Point3D standardDots[NUMDOTS] = {
24 {-0.577350f, -0.577350f, -0.577350f}, {-0.448278f, -0.547076f, -0.706934f},
25 {-0.706934f, -0.448278f, -0.547076f}, {-0.547076f, -0.706934f, -0.448278f},
26 {-0.286211f, -0.762327f, -0.580467f}, {-0.142204f, -0.816797f, -0.559125f},
27 {-0.302648f, -0.639218f, -0.706968f}, {-0.400803f, -0.798035f, -0.449997f},
28 {-0.580467f, -0.286211f, -0.762327f}, {-0.449997f, -0.400803f, -0.798035f},
29 {-0.559125f, -0.142204f, -0.816797f}, {-0.706968f, -0.302648f, -0.639218f},
30 {-0.762327f, -0.580467f, -0.286211f}, {-0.639218f, -0.706968f, -0.302648f},
31 {-0.798035f, -0.449997f, -0.400803f}, {-0.816797f, -0.559125f, -0.142204f},
32 {0.000000f, -0.356822f, -0.934172f}, {-0.159858f, -0.436909f, -0.885187f},
33 {0.000000f, -0.178253f, -0.983985f}, {0.159858f, -0.436909f, -0.885187f},
34 {0.000000f, -0.653004f, -0.757355f}, {0.000000f, -0.762480f, -0.647012f},
35 {-0.158817f, -0.584279f, -0.795861f}, {0.158817f, -0.584279f, -0.795861f},
36 {-0.294256f, -0.176888f, -0.939215f}, {-0.306166f, -0.345864f, -0.886928f},
37 {-0.416921f, -0.087887f, -0.904684f}, {-0.147349f, -0.088893f, -0.985082f},
38 {0.294256f, -0.176888f, -0.939215f}, {0.306166f, -0.345864f, -0.886928f},
39 {0.147349f, -0.088893f, -0.985082f}, {0.416921f, -0.087887f, -0.904684f},
40 {-0.356822f, -0.934172f, 0.000000f}, {-0.436909f, -0.885187f, -0.159858f},
41 {-0.436909f, -0.885187f, 0.159858f}, {-0.178253f, -0.983985f, 0.000000f},
42 {-0.176888f, -0.939215f, -0.294256f}, {-0.087887f, -0.904684f, -0.416921f},
43 {-0.345864f, -0.886928f, -0.306166f}, {-0.088893f, -0.985082f, -0.147349f},
44 {-0.653004f, -0.757355f, 0.000000f}, {-0.584279f, -0.795861f, -0.158817f},
45 {-0.762480f, -0.647012f, 0.000000f}, {-0.584279f, -0.795861f, 0.158817f},
46 {-0.176888f, -0.939215f, 0.294256f}, {-0.088893f, -0.985082f, 0.147349f},
47 {-0.345864f, -0.886928f, 0.306166f}, {-0.087887f, -0.904684f, 0.416921f},
48 {0.356822f, -0.934172f, 0.000000f}, {0.178253f, -0.983985f, 0.000000f},
49 {0.436909f, -0.885187f, 0.159858f}, {0.436909f, -0.885187f, -0.159858f},
50 {0.176888f, -0.939215f, -0.294256f}, {0.087887f, -0.904684f, -0.416921f},
51 {0.088893f, -0.985082f, -0.147349f}, {0.345864f, -0.886928f, -0.306166f},
52 {0.176888f, -0.939215f, 0.294256f}, {0.088893f, -0.985082f, 0.147349f},
53 {0.087887f, -0.904684f, 0.416921f}, {0.345864f, -0.886928f, 0.306166f},
54 {0.653004f, -0.757355f, 0.000000f}, {0.584279f, -0.795861f, -0.158817f},
55 {0.584279f, -0.795861f, 0.158817f}, {0.762480f, -0.647012f, 0.000000f},
56 {0.577350f, -0.577350f, -0.577350f}, {0.448278f, -0.547076f, -0.706934f},
57 {0.706934f, -0.448278f, -0.547076f}, {0.547076f, -0.706934f, -0.448278f},
58 {0.286211f, -0.762327f, -0.580467f}, {0.142204f, -0.816797f, -0.559125f},
59 {0.302648f, -0.639218f, -0.706968f}, {0.400803f, -0.798035f, -0.449997f},
60 {0.580467f, -0.286211f, -0.762327f}, {0.449997f, -0.400803f, -0.798035f},
61 {0.559125f, -0.142204f, -0.816797f}, {0.706968f, -0.302648f, -0.639218f},
62 {0.762327f, -0.580467f, -0.286211f}, {0.639218f, -0.706968f, -0.302648f},
63 {0.798035f, -0.449997f, -0.400803f}, {0.816797f, -0.559125f, -0.142204f},
64 {-0.934172f, 0.000000f, -0.356822f}, {-0.885187f, -0.159858f, -0.436909f},
65 {-0.983985f, 0.000000f, -0.178253f}, {-0.885187f, 0.159858f, -0.436909f},
66 {-0.757355f, 0.000000f, -0.653004f}, {-0.647012f, 0.000000f, -0.762480f},
67 {-0.795861f, -0.158817f, -0.584279f}, {-0.795861f, 0.158817f, -0.584279f},
68 {-0.939215f, -0.294256f, -0.176888f}, {-0.886928f, -0.306166f, -0.345864f},
69 {-0.904684f, -0.416921f, -0.087887f}, {-0.985082f, -0.147349f, -0.088893f},
70 {-0.939215f, 0.294256f, -0.176888f}, {-0.886928f, 0.306166f, -0.345864f},
71 {-0.985082f, 0.147349f, -0.088893f}, {-0.904684f, 0.416921f, -0.087887f},
72 {0.000000f, 0.356822f, -0.934172f}, {0.000000f, 0.178253f, -0.983985f},
73 {0.159858f, 0.436909f, -0.885187f}, {-0.159858f, 0.436909f, -0.885187f},
74 {-0.294256f, 0.176888f, -0.939215f}, {-0.416921f, 0.087887f, -0.904684f},
75 {-0.147349f, 0.088893f, -0.985082f}, {-0.306166f, 0.345864f, -0.886928f},
76 {0.294256f, 0.176888f, -0.939215f}, {0.147349f, 0.088893f, -0.985082f},
77 {0.416921f, 0.087887f, -0.904684f}, {0.306166f, 0.345864f, -0.886928f},
78 {0.000000f, 0.653004f, -0.757355f}, {-0.158817f, 0.584279f, -0.795861f},
79 {0.158817f, 0.584279f, -0.795861f}, {0.000000f, 0.762480f, -0.647012f},
80 {-0.577350f, 0.577350f, -0.577350f}, {-0.706934f, 0.448278f, -0.547076f},
81 {-0.547076f, 0.706934f, -0.448278f}, {-0.448278f, 0.547076f, -0.706934f},
82 {-0.580467f, 0.286211f, -0.762327f}, {-0.559125f, 0.142204f, -0.816797f},
83 {-0.706968f, 0.302648f, -0.639218f}, {-0.449997f, 0.400803f, -0.798035f},
84 {-0.762327f, 0.580467f, -0.286211f}, {-0.798035f, 0.449997f, -0.400803f},
85 {-0.816797f, 0.559125f, -0.142204f}, {-0.639218f, 0.706968f, -0.302648f},
86 {-0.286211f, 0.762327f, -0.580467f}, {-0.302648f, 0.639218f, -0.706968f},
87 {-0.400803f, 0.798035f, -0.449997f}, {-0.142204f, 0.816797f, -0.559125f},
88 {-0.577350f, -0.577350f, 0.577350f}, {-0.547076f, -0.706934f, 0.448278f},
89 {-0.448278f, -0.547076f, 0.706934f}, {-0.706934f, -0.448278f, 0.547076f},
90 {-0.762327f, -0.580467f, 0.286211f}, {-0.816797f, -0.559125f, 0.142204f},
91 {-0.639218f, -0.706968f, 0.302648f}, {-0.798035f, -0.449997f, 0.400803f},
92 {-0.286211f, -0.762327f, 0.580467f}, {-0.400803f, -0.798035f, 0.449997f},
93 {-0.142204f, -0.816797f, 0.559125f}, {-0.302648f, -0.639218f, 0.706968f},
94 {-0.580467f, -0.286211f, 0.762327f}, {-0.706968f, -0.302648f, 0.639218f},
95 {-0.449997f, -0.400803f, 0.798035f}, {-0.559125f, -0.142204f, 0.816797f},
96 {-0.934172f, 0.000000f, 0.356822f}, {-0.983985f, 0.000000f, 0.178253f},
97 {-0.885187f, 0.159858f, 0.436909f}, {-0.885187f, -0.159858f, 0.436909f},
98 {-0.939215f, -0.294256f, 0.176888f}, {-0.904684f, -0.416921f, 0.087887f},
99 {-0.985082f, -0.147349f, 0.088893f}, {-0.886928f, -0.306166f, 0.345864f},
100 {-0.939215f, 0.294256f, 0.176888f}, {-0.985082f, 0.147349f, 0.088893f},
101 {-0.904684f, 0.416921f, 0.087887f}, {-0.886928f, 0.306166f, 0.345864f},
102 {-0.757355f, 0.000000f, 0.653004f}, {-0.795861f, -0.158817f, 0.584279f},
103 {-0.795861f, 0.158817f, 0.584279f}, {-0.647012f, 0.000000f, 0.762480f},
104 {0.934172f, 0.000000f, -0.356822f}, {0.885187f, -0.159858f, -0.436909f},
105 {0.983985f, 0.000000f, -0.178253f}, {0.885187f, 0.159858f, -0.436909f},
106 {0.757355f, 0.000000f, -0.653004f}, {0.647012f, 0.000000f, -0.762480f},
107 {0.795861f, -0.158817f, -0.584279f}, {0.795861f, 0.158817f, -0.584279f},
108 {0.939215f, -0.294256f, -0.176888f}, {0.886928f, -0.306166f, -0.345864f},
109 {0.904684f, -0.416921f, -0.087887f}, {0.985082f, -0.147349f, -0.088893f},
110 {0.939215f, 0.294256f, -0.176888f}, {0.886928f, 0.306166f, -0.345864f},
111 {0.985082f, 0.147349f, -0.088893f}, {0.904684f, 0.416921f, -0.087887f},
112 {0.577350f, 0.577350f, -0.577350f}, {0.448278f, 0.547076f, -0.706934f},
113 {0.547076f, 0.706934f, -0.448278f}, {0.706934f, 0.448278f, -0.547076f},
114 {0.580467f, 0.286211f, -0.762327f}, {0.559125f, 0.142204f, -0.816797f},
115 {0.449997f, 0.400803f, -0.798035f}, {0.706968f, 0.302648f, -0.639218f},
116 {0.286211f, 0.762327f, -0.580467f}, {0.302648f, 0.639218f, -0.706968f},
117 {0.142204f, 0.816797f, -0.559125f}, {0.400803f, 0.798035f, -0.449997f},
118 {0.762327f, 0.580467f, -0.286211f}, {0.798035f, 0.449997f, -0.400803f},
119 {0.639218f, 0.706968f, -0.302648f}, {0.816797f, 0.559125f, -0.142204f},
120 {0.577350f, -0.577350f, 0.577350f}, {0.547076f, -0.706934f, 0.448278f},
121 {0.706934f, -0.448278f, 0.547076f}, {0.448278f, -0.547076f, 0.706934f},
122 {0.286211f, -0.762327f, 0.580467f}, {0.142204f, -0.816797f, 0.559125f},
123 {0.400803f, -0.798035f, 0.449997f}, {0.302648f, -0.639218f, 0.706968f},
124 {0.762327f, -0.580467f, 0.286211f}, {0.639218f, -0.706968f, 0.302648f},
125 {0.816797f, -0.559125f, 0.142204f}, {0.798035f, -0.449997f, 0.400803f},
126 {0.580467f, -0.286211f, 0.762327f}, {0.449997f, -0.400803f, 0.798035f},
127 {0.706968f, -0.302648f, 0.639218f}, {0.559125f, -0.142204f, 0.816797f},
128 {0.000000f, -0.356822f, 0.934172f}, {-0.159858f, -0.436909f, 0.885187f},
129 {0.000000f, -0.178253f, 0.983985f}, {0.159858f, -0.436909f, 0.885187f},
130 {0.000000f, -0.653004f, 0.757355f}, {0.000000f, -0.762480f, 0.647012f},
131 {-0.158817f, -0.584279f, 0.795861f}, {0.158817f, -0.584279f, 0.795861f},
132 {-0.294256f, -0.176888f, 0.939215f}, {-0.306166f, -0.345864f, 0.886928f},
133 {-0.416921f, -0.087887f, 0.904684f}, {-0.147349f, -0.088893f, 0.985082f},
134 {0.294256f, -0.176888f, 0.939215f}, {0.306166f, -0.345864f, 0.886928f},
135 {0.147349f, -0.088893f, 0.985082f}, {0.416921f, -0.087887f, 0.904684f},
136 {0.934172f, 0.000000f, 0.356822f}, {0.885187f, -0.159858f, 0.436909f},
137 {0.885187f, 0.159858f, 0.436909f}, {0.983985f, 0.000000f, 0.178253f},
138 {0.939215f, -0.294256f, 0.176888f}, {0.904684f, -0.416921f, 0.087887f},
139 {0.886928f, -0.306166f, 0.345864f}, {0.985082f, -0.147349f, 0.088893f},
140 {0.757355f, 0.000000f, 0.653004f}, {0.795861f, -0.158817f, 0.584279f},
141 {0.647012f, 0.000000f, 0.762480f}, {0.795861f, 0.158817f, 0.584279f},
142 {0.939215f, 0.294256f, 0.176888f}, {0.985082f, 0.147349f, 0.088893f},
143 {0.886928f, 0.306166f, 0.345864f}, {0.904684f, 0.416921f, 0.087887f},
144 {-0.577350f, 0.577350f, 0.577350f}, {-0.706934f, 0.448278f, 0.547076f},
145 {-0.448278f, 0.547076f, 0.706934f}, {-0.547076f, 0.706934f, 0.448278f},
146 {-0.762327f, 0.580467f, 0.286211f}, {-0.816797f, 0.559125f, 0.142204f},
147 {-0.798035f, 0.449997f, 0.400803f}, {-0.639218f, 0.706968f, 0.302648f},
148 {-0.580467f, 0.286211f, 0.762327f}, {-0.706968f, 0.302648f, 0.639218f},
149 {-0.559125f, 0.142204f, 0.816797f}, {-0.449997f, 0.400803f, 0.798035f},
150 {-0.286211f, 0.762327f, 0.580467f}, {-0.400803f, 0.798035f, 0.449997f},
151 {-0.302648f, 0.639218f, 0.706968f}, {-0.142204f, 0.816797f, 0.559125f},
152 {-0.356822f, 0.934172f, 0.000000f}, {-0.436909f, 0.885187f, -0.159858f},
153 {-0.178253f, 0.983985f, 0.000000f}, {-0.436909f, 0.885187f, 0.159858f},
154 {-0.653004f, 0.757355f, 0.000000f}, {-0.762480f, 0.647012f, 0.000000f},
155 {-0.584279f, 0.795861f, -0.158817f}, {-0.584279f, 0.795861f, 0.158817f},
156 {-0.176888f, 0.939215f, -0.294256f}, {-0.345864f, 0.886928f, -0.306166f},
157 {-0.087887f, 0.904684f, -0.416921f}, {-0.088893f, 0.985082f, -0.147349f},
158 {-0.176888f, 0.939215f, 0.294256f}, {-0.345864f, 0.886928f, 0.306166f},
159 {-0.088893f, 0.985082f, 0.147349f}, {-0.087887f, 0.904684f, 0.416921f},
160 {0.356822f, 0.934172f, 0.000000f}, {0.178253f, 0.983985f, 0.000000f},
161 {0.436909f, 0.885187f, 0.159858f}, {0.436909f, 0.885187f, -0.159858f},
162 {0.176888f, 0.939215f, -0.294256f}, {0.087887f, 0.904684f, -0.416921f},
163 {0.088893f, 0.985082f, -0.147349f}, {0.345864f, 0.886928f, -0.306166f},
164 {0.176888f, 0.939215f, 0.294256f}, {0.088893f, 0.985082f, 0.147349f},
165 {0.087887f, 0.904684f, 0.416921f}, {0.345864f, 0.886928f, 0.306166f},
166 {0.653004f, 0.757355f, 0.000000f}, {0.584279f, 0.795861f, -0.158817f},
167 {0.584279f, 0.795861f, 0.158817f}, {0.762480f, 0.647012f, 0.000000f},
168 {0.000000f, 0.356822f, 0.934172f}, {-0.159858f, 0.436909f, 0.885187f},
169 {0.159858f, 0.436909f, 0.885187f}, {0.000000f, 0.178253f, 0.983985f},
170 {-0.294256f, 0.176888f, 0.939215f}, {-0.416921f, 0.087887f, 0.904684f},
171 {-0.306166f, 0.345864f, 0.886928f}, {-0.147349f, 0.088893f, 0.985082f},
172 {0.000000f, 0.653004f, 0.757355f}, {-0.158817f, 0.584279f, 0.795861f},
173 {0.000000f, 0.762480f, 0.647012f}, {0.158817f, 0.584279f, 0.795861f},
174 {0.294256f, 0.176888f, 0.939215f}, {0.147349f, 0.088893f, 0.985082f},
175 {0.306166f, 0.345864f, 0.886928f}, {0.416921f, 0.087887f, 0.904684f},
176 {0.577350f, 0.577350f, 0.577350f}, {0.448278f, 0.547076f, 0.706934f},
177 {0.706934f, 0.448278f, 0.547076f}, {0.547076f, 0.706934f, 0.448278f},
178 {0.286211f, 0.762327f, 0.580467f}, {0.142204f, 0.816797f, 0.559125f},
179 {0.302648f, 0.639218f, 0.706968f}, {0.400803f, 0.798035f, 0.449997f},
180 {0.580467f, 0.286211f, 0.762327f}, {0.449997f, 0.400803f, 0.798035f},
181 {0.559125f, 0.142204f, 0.816797f}, {0.706968f, 0.302648f, 0.639218f},
182 {0.762327f, 0.580467f, 0.286211f}, {0.639218f, 0.706968f, 0.302648f},
183 {0.798035f, 0.449997f, 0.400803f}, {0.816797f, 0.559125f, 0.142204f}};
standardDots
static const RDGeom::Point3D standardDots[NUMDOTS]
Definition DCLV_dots.h:23
standardArea
double standardArea
Definition DCLV_dots.h:19
dotArea
double dotArea
Definition DCLV_dots.h:20
NUMDOTS
#define NUMDOTS
Definition DCLV_dots.h:17