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
|
// $Id$
//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ 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 "PowerEigenSolver.h"
#include <Numerics/Matrix.h>
#include <Numerics/SquareMatrix.h>
#include <Numerics/SymmMatrix.h>
#include <Numerics/Vector.h>
#include <RDGeneral/utils.h>
using namespace RDNumeric;
using namespace RDNumeric::EigenSolvers;
void testPowerSolver() {
unsigned int N = 5;
DoubleSymmMatrix mat(N, 0.0);
double x = 1.732;
double y = 2.268;
double z = 3.268;
mat.setVal(1, 0, 1.0);
mat.setVal(2, 0, x);
mat.setVal(2, 1, 1.0);
mat.setVal(3, 0, y);
mat.setVal(3, 1, x);
mat.setVal(3, 2, 1.0);
mat.setVal(4, 0, z);
mat.setVal(4, 1, y);
mat.setVal(4, 2, x);
mat.setVal(4, 3, 1.0);
DoubleSymmMatrix nmat(mat);
DoubleMatrix eigVecs(N, N);
DoubleVector eigVals(N);
bool converge = powerEigenSolver(N, mat, eigVals, eigVecs, 23);
TEST_ASSERT(converge);
DoubleVector ev1(N), ev2(N);
eigVecs.getRow(0, ev1);
eigVecs.getRow(1, ev2);
TEST_ASSERT(RDKit::feq(ev1.dotProduct(ev2), 0.0, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[0], 6.981, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[1], -3.982, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[2], -1.395, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[3], -1.016, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[4], -0.586, 0.001));
TEST_ASSERT(RDKit::feq(eigVecs.getVal(0, 0), 0.523, 0.001));
TEST_ASSERT(RDKit::feq(eigVecs.getVal(2, 1), 0.201, 0.001));
TEST_ASSERT(RDKit::feq(eigVecs.getVal(4, 0), -.230, 0.001));
}
void test2PowerSolver() {
unsigned int N = 5;
DoubleSymmMatrix mat(N, 0.0);
double x = 1.0;
mat.setVal(1, 0, x);
mat.setVal(2, 0, x);
mat.setVal(2, 1, x);
mat.setVal(3, 0, x);
mat.setVal(3, 1, x);
mat.setVal(3, 2, x);
mat.setVal(4, 0, x);
mat.setVal(4, 1, x);
mat.setVal(4, 2, x);
mat.setVal(4, 3, x);
DoubleSymmMatrix nmat(mat);
DoubleVector eigVals(N);
DoubleSquareMatrix eigVecs(N);
DoubleVector ev1(N), ev2(N);
bool converge = powerEigenSolver(N, mat, eigVals, eigVecs, 100);
CHECK_INVARIANT(converge, "");
CHECK_INVARIANT(RDKit::feq(eigVals.getVal(0), 4.0, 0.001), "");
TEST_ASSERT(RDKit::feq(eigVals[0], 4.000, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[1], -1.0, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[2], -1.0, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[3], -1.0, 0.001));
TEST_ASSERT(RDKit::feq(eigVals[4], -1.0, 0.001));
TEST_ASSERT(RDKit::feq(eigVecs.getVal(0, 0), 0.447, 0.001));
TEST_ASSERT(RDKit::feq(eigVecs.getVal(2, 1), 0.028, 0.001));
TEST_ASSERT(RDKit::feq(eigVecs.getVal(4, 0), 0.193, 0.001));
}
int main() {
std::cout << "-----------------------------------------\n";
std::cout << "Testing EigenSolvers code\n";
std::cout << "---------------------------------------\n";
std::cout << "\t testPowerSolver\n";
testPowerSolver();
std::cout << "---------------------------------------\n";
std::cout << "\t test2PowerSolver\n";
test2PowerSolver();
std::cout << "---------------------------------------\n";
return (0);
}
|
