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
|
//
// Copyright (C) 2004-2040 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/test.h>
#include <iostream>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/utils.h>
#include <Geometry/point.h>
#include <Features/Feature.h>
using namespace RDKit;
using namespace RDGeom;
using namespace RDFeatures;
typedef enum {
fooType,
barType,
bazType,
grnType,
} TypeMarker;
void test1() {
std::cerr << "-------------------------------------" << std::endl;
std::cerr << "Basics for ExplicitFeatures." << std::endl;
ExplicitFeature<TypeMarker> f1;
f1.setFamily(bazType);
TEST_ASSERT(f1.getFamily() == bazType);
f1.setType(grnType);
TEST_ASSERT(f1.getType() == grnType);
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1 = ExplicitFeature<TypeMarker>(barType, fooType);
TEST_ASSERT(f1.getFamily() == barType);
TEST_ASSERT(f1.getType() == fooType);
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1 = ExplicitFeature<TypeMarker>(barType, fooType, Point3D(1.0, 2.0, 3.0));
TEST_ASSERT(f1.getFamily() == barType);
TEST_ASSERT(f1.getType() == fooType);
TEST_ASSERT(feq(f1.getLoc().x, 1.0));
TEST_ASSERT(feq(f1.getLoc().y, 2.0));
TEST_ASSERT(feq(f1.getLoc().z, 3.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1.setLoc(Point3D(-1.0, -2.0, -3.0));
TEST_ASSERT(feq(f1.getLoc().x, -1.0));
TEST_ASSERT(feq(f1.getLoc().y, -2.0));
TEST_ASSERT(feq(f1.getLoc().z, -3.0));
TEST_ASSERT(f1.getDirs().size() == 0);
std::cerr << " done" << std::endl;
}
void test2() {
std::cerr << "-------------------------------------" << std::endl;
std::cerr << "Basics for ImplicitFeatures." << std::endl;
ImplicitFeature<TypeMarker> f1;
f1.setType(fooType);
TEST_ASSERT(f1.getType() == fooType);
f1.setType(grnType);
TEST_ASSERT(f1.getType() == grnType);
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1 = ImplicitFeature<TypeMarker>(barType, fooType);
TEST_ASSERT(f1.getFamily() == barType);
TEST_ASSERT(f1.getType() == fooType);
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
TEST_ASSERT(f1.getDirs().size() == 0);
Point3D p1(0, 0, 0), p2(1, 0, 0), p3(0, 1, 0);
f1.addPoint(&p1);
f1.addPoint(&p2);
TEST_ASSERT(feq(f1.getLoc().x, 0.50));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
f1.addPoint(&p3);
TEST_ASSERT(feq(f1.getLoc().x, 0.3333));
TEST_ASSERT(feq(f1.getLoc().y, 0.3333));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
f1.reset();
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(feq(f1.getLoc().z, 0.0));
std::cerr << " done" << std::endl;
}
void test3() {
std::cerr << "-------------------------------------" << std::endl;
std::cerr << "ExplicitFeatures 2D, string type." << std::endl;
typedef ExplicitFeature<std::string, std::string, Point2D> LocalFeature;
LocalFeature f1;
f1.setType("foo");
TEST_ASSERT(f1.getType() == "foo");
f1.setFamily("foob");
TEST_ASSERT(f1.getFamily() == "foob");
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1 = LocalFeature("foo", "bar");
TEST_ASSERT(f1.getFamily() == "foo");
TEST_ASSERT(f1.getType() == "bar");
TEST_ASSERT(feq(f1.getLoc().x, 0.0));
TEST_ASSERT(feq(f1.getLoc().y, 0.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1 = LocalFeature("grm", "grn", Point2D(1.0, 2.0));
TEST_ASSERT(f1.getFamily() == "grm");
TEST_ASSERT(f1.getType() == "grn");
TEST_ASSERT(feq(f1.getLoc().x, 1.0));
TEST_ASSERT(feq(f1.getLoc().y, 2.0));
TEST_ASSERT(f1.getDirs().size() == 0);
f1.setLoc(Point2D(-1.0, -2.0));
TEST_ASSERT(feq(f1.getLoc().x, -1.0));
TEST_ASSERT(feq(f1.getLoc().y, -2.0));
TEST_ASSERT(f1.getDirs().size() == 0);
std::cerr << " done" << std::endl;
}
int main() {
test1();
test2();
test3();
}
|
