/src/rdkit/Code/Geometry/point.cpp
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1 | | // $Id$ |
2 | | // |
3 | | // Copyright (C) 2003-2006 Rational Discovery LLC |
4 | | // |
5 | | // @@ All Rights Reserved @@ |
6 | | // This file is part of the RDKit. |
7 | | // The contents are covered by the terms of the BSD license |
8 | | // which is included in the file license.txt, found at the root |
9 | | // of the RDKit source tree. |
10 | | // |
11 | | #include "point.h" |
12 | | // #include <Numerics/Vector.h> |
13 | | |
14 | | namespace RDGeom { |
15 | | double computeSignedDihedralAngle(const Point3D &pt1, const Point3D &pt2, |
16 | 0 | const Point3D &pt3, const Point3D &pt4) { |
17 | 0 | Point3D begEndVec = pt3 - pt2; |
18 | 0 | Point3D begNbrVec = pt1 - pt2; |
19 | 0 | Point3D crs1 = begNbrVec.crossProduct(begEndVec); |
20 | |
|
21 | 0 | Point3D endNbrVec = pt4 - pt3; |
22 | 0 | Point3D crs2 = endNbrVec.crossProduct(begEndVec); |
23 | |
|
24 | 0 | double ang = crs1.angleTo(crs2); |
25 | | |
26 | | // now calculate the sign: |
27 | 0 | Point3D crs3 = crs1.crossProduct(crs2); |
28 | 0 | double dot = crs3.dotProduct(begEndVec); |
29 | 0 | if (dot < 0.0) { |
30 | 0 | ang *= -1; |
31 | 0 | } |
32 | |
|
33 | 0 | return ang; |
34 | 0 | } |
35 | | double computeDihedralAngle(const Point3D &pt1, const Point3D &pt2, |
36 | 2.00k | const Point3D &pt3, const Point3D &pt4) { |
37 | 2.00k | Point3D begEndVec = pt3 - pt2; |
38 | 2.00k | Point3D begNbrVec = pt1 - pt2; |
39 | 2.00k | Point3D crs1 = begNbrVec.crossProduct(begEndVec); |
40 | | |
41 | 2.00k | Point3D endNbrVec = pt4 - pt3; |
42 | 2.00k | Point3D crs2 = endNbrVec.crossProduct(begEndVec); |
43 | | |
44 | 2.00k | double ang = crs1.angleTo(crs2); |
45 | 2.00k | return ang; |
46 | 2.00k | } |
47 | | |
48 | 0 | std::ostream &operator<<(std::ostream &target, const Point &pt) { |
49 | 0 | for (unsigned int di = 0; di < pt.dimension(); ++di) { |
50 | 0 | target << pt[di] << " "; |
51 | 0 | } |
52 | |
|
53 | 0 | return target; |
54 | 0 | } |
55 | | |
56 | 0 | Point3D operator+(const Point3D &p1, const Point3D &p2) { |
57 | 0 | Point3D res; |
58 | 0 | res.x = p1.x + p2.x; |
59 | 0 | res.y = p1.y + p2.y; |
60 | 0 | res.z = p1.z + p2.z; |
61 | 0 | return res; |
62 | 0 | } |
63 | | |
64 | 94.8k | Point3D operator-(const Point3D &p1, const Point3D &p2) { |
65 | 94.8k | Point3D res; |
66 | 94.8k | res.x = p1.x - p2.x; |
67 | 94.8k | res.y = p1.y - p2.y; |
68 | 94.8k | res.z = p1.z - p2.z; |
69 | 94.8k | return res; |
70 | 94.8k | } |
71 | | |
72 | 0 | Point3D operator*(const Point3D &p1, double v) { |
73 | 0 | Point3D res; |
74 | 0 | res.x = p1.x * v; |
75 | 0 | res.y = p1.y * v; |
76 | 0 | res.z = p1.z * v; |
77 | 0 | return res; |
78 | 0 | } |
79 | | |
80 | 0 | Point3D operator/(const Point3D &p1, double v) { |
81 | 0 | Point3D res; |
82 | 0 | res.x = p1.x / v; |
83 | 0 | res.y = p1.y / v; |
84 | 0 | res.z = p1.z / v; |
85 | 0 | return res; |
86 | 0 | } |
87 | | |
88 | 0 | Point2D operator+(const Point2D &p1, const Point2D &p2) { |
89 | 0 | Point2D res; |
90 | 0 | res.x = p1.x + p2.x; |
91 | 0 | res.y = p1.y + p2.y; |
92 | 0 | return res; |
93 | 0 | } |
94 | | |
95 | 0 | Point2D operator-(const Point2D &p1, const Point2D &p2) { |
96 | 0 | Point2D res; |
97 | 0 | res.x = p1.x - p2.x; |
98 | 0 | res.y = p1.y - p2.y; |
99 | 0 | return res; |
100 | 0 | } |
101 | | |
102 | 0 | Point2D operator*(const Point2D &p1, double v) { |
103 | 0 | Point2D res; |
104 | 0 | res.x = p1.x * v; |
105 | 0 | res.y = p1.y * v; |
106 | 0 | return res; |
107 | 0 | } |
108 | | |
109 | 0 | Point2D operator/(const Point2D &p1, double v) { |
110 | 0 | Point2D res; |
111 | 0 | res.x = p1.x / v; |
112 | 0 | res.y = p1.y / v; |
113 | 0 | return res; |
114 | 0 | } |
115 | | |
116 | 0 | PointND operator+(const PointND &p1, const PointND &p2) { |
117 | 0 | unsigned int dim; |
118 | 0 | if (p1.dimension() < p2.dimension()) { |
119 | 0 | dim = p1.dimension(); |
120 | 0 | } else { |
121 | 0 | dim = p2.dimension(); |
122 | 0 | } |
123 | 0 | PointND res(dim); |
124 | 0 | for (unsigned int i = 0; i < dim; ++i) { |
125 | 0 | res[i] = p1[i] + p2[i]; |
126 | 0 | } |
127 | 0 | return res; |
128 | 0 | } |
129 | 0 | PointND operator-(const PointND &p1, const PointND &p2) { |
130 | 0 | unsigned int dim; |
131 | 0 | if (p1.dimension() < p2.dimension()) { |
132 | 0 | dim = p1.dimension(); |
133 | 0 | } else { |
134 | 0 | dim = p2.dimension(); |
135 | 0 | } |
136 | 0 | PointND res(dim); |
137 | 0 | for (unsigned int i = 0; i < dim; ++i) { |
138 | 0 | res[i] = p1[i] - p2[i]; |
139 | 0 | } |
140 | 0 | return res; |
141 | 0 | } |
142 | | |
143 | 0 | PointND operator*(const PointND &p1, double v) { |
144 | 0 | PointND res(p1.dimension()); |
145 | 0 | for (unsigned int i = 0; i < p1.dimension(); ++i) { |
146 | 0 | res[i] = p1[i] * v; |
147 | 0 | } |
148 | 0 | return res; |
149 | 0 | } |
150 | | |
151 | 0 | PointND operator/(const PointND &p1, double v) { |
152 | 0 | PointND res(p1.dimension()); |
153 | 0 | for (unsigned int i = 0; i < p1.dimension(); ++i) { |
154 | 0 | res[i] = p1[i] / v; |
155 | 0 | } |
156 | 0 | return res; |
157 | 0 | } |
158 | | } // namespace RDGeom |