mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
106 lines
3.2 KiB
C++
106 lines
3.2 KiB
C++
// $Id$
|
|
//
|
|
// 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);
|
|
}
|