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// $Id: testEigenSolvers.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// 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 "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);
}
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