mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
255 lines
7.2 KiB
C++
255 lines
7.2 KiB
C++
//
|
|
// Copyright (C) 2004-2019 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 "Matrix.h"
|
|
#include "SquareMatrix.h"
|
|
#include "SymmMatrix.h"
|
|
#include <iostream>
|
|
#include <RDGeneral/Invariant.h>
|
|
#include <RDGeneral/RDLog.h>
|
|
#include <cmath>
|
|
#include <RDGeneral/utils.h>
|
|
|
|
using namespace RDNumeric;
|
|
|
|
void test1Vector() {
|
|
Vector<double> v1(3, 1.0);
|
|
v1.setVal(0, 2.0);
|
|
v1.setVal(2, -4.0);
|
|
CHECK_INVARIANT(RDKit::feq(v1.normL1(), 7.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(v1.normLinfinity(), 4.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(v1.normL2(), sqrt(21.0)), "");
|
|
|
|
v1.setVal(1, 2.0);
|
|
CHECK_INVARIANT(RDKit::feq(v1.getVal(1), 2.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(v1.normL1(), 8.0), "");
|
|
|
|
auto *data = new double[3];
|
|
data[0] = 1.0;
|
|
data[1] = 2.0;
|
|
data[2] = 3.0;
|
|
Vector<double>::DATA_SPTR sdata(data);
|
|
Vector<double> *v2 = new Vector<double>(3, sdata);
|
|
CHECK_INVARIANT(RDKit::feq(v2->normL1(), 6.0), "");
|
|
Vector<double> v3(v1);
|
|
unsigned int i;
|
|
for (i = 0; i < v1.size(); i++) {
|
|
CHECK_INVARIANT(RDKit::feq(v1.getVal(i), v3.getVal(i)), "");
|
|
}
|
|
|
|
delete v2;
|
|
// delete [] data;
|
|
|
|
Vector<double> vr1(5);
|
|
Vector<double> vr2(5);
|
|
vr1.setToRandom();
|
|
CHECK_INVARIANT(RDKit::feq(vr1.normL2(), 1.0), "");
|
|
vr2.setToRandom(120);
|
|
CHECK_INVARIANT(RDKit::feq(vr2.normL2(), 1.0), "");
|
|
}
|
|
|
|
void test2Matrix() {
|
|
Matrix<double> A(2, 3);
|
|
A.setVal(0, 0, 1.0);
|
|
A.setVal(0, 1, 0.5);
|
|
A.setVal(0, 2, 2.0);
|
|
A.setVal(1, 0, 0.5);
|
|
A.setVal(1, 1, 1.0);
|
|
A.setVal(1, 2, 3.0);
|
|
|
|
Vector<double> v1(3, 1.0);
|
|
v1.setVal(1, 2.0);
|
|
v1.setVal(2, 3.0);
|
|
|
|
Vector<double> v2(2);
|
|
multiply(A, v1, v2);
|
|
CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 8.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), "");
|
|
|
|
double *data = A.getData();
|
|
data[2] = 3.0;
|
|
CHECK_INVARIANT(RDKit::feq(A.getVal(0, 2), 3.0), "");
|
|
multiply(A, v1, v2);
|
|
CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 11.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), "");
|
|
|
|
data = new double[6];
|
|
Matrix<double> *B = new Matrix<double>(2, 3, Matrix<double>::DATA_SPTR(data));
|
|
Matrix<double> E(A); //(*B) = A;
|
|
multiply(E, v1, v2);
|
|
CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 11.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), "");
|
|
delete B;
|
|
// delete [] data;
|
|
|
|
Matrix<double> D(3, 2);
|
|
A.transpose(D);
|
|
Matrix<double> C(2, 2);
|
|
multiply(A, D, C);
|
|
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 0), 10.25), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 1), 10), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 0), 10), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 1), 10.25), "");
|
|
|
|
auto Ccp(C);
|
|
Ccp += C;
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(0, 0), 20.5), "");
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(0, 1), 20), "");
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(1, 0), 20), "");
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(1, 1), 20.5), "");
|
|
|
|
Ccp -= C;
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(0, 0), 10.25), "");
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(0, 1), 10), "");
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(1, 0), 10), "");
|
|
CHECK_INVARIANT(RDKit::feq(Ccp.getVal(1, 1), 10.25), "");
|
|
|
|
C *= 2.;
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 0), 20.5), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 1), 20), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 0), 20), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 1), 20.5), "");
|
|
|
|
C /= 2.;
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 0), 10.25), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 1), 10), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 0), 10), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 1), 10.25), "");
|
|
|
|
Vector<double> tRow(A.numCols());
|
|
A.getRow(1, tRow);
|
|
for (unsigned int i = 0; i < A.numCols(); ++i) {
|
|
TEST_ASSERT(RDKit::feq(A.getVal(1, i), tRow.getVal(i)));
|
|
}
|
|
Vector<double> tCol(A.numRows());
|
|
A.getCol(1, tCol);
|
|
for (unsigned int i = 0; i < A.numRows(); ++i) {
|
|
TEST_ASSERT(RDKit::feq(A.getVal(i, 1), tCol.getVal(i)));
|
|
}
|
|
}
|
|
|
|
void test3SquareMatrix() {
|
|
SquareMatrix<double> A(2);
|
|
A.setVal(0, 0, 1.0);
|
|
A.setVal(0, 1, 2.0);
|
|
A.setVal(1, 0, 3.0);
|
|
A.setVal(1, 1, 4.0);
|
|
SquareMatrix<double> B(A), C(2);
|
|
|
|
multiply(A, B, C);
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 0), 7.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(0, 1), 10.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 0), 15.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(C.getVal(1, 1), 22.0), "");
|
|
B *= A;
|
|
CHECK_INVARIANT(RDKit::feq(B.getVal(0, 0), 7.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(B.getVal(0, 1), 10.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(B.getVal(1, 0), 15.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(B.getVal(1, 1), 22.0), "");
|
|
|
|
auto *data = new double[4];
|
|
data[0] = 1.0;
|
|
data[1] = 2.0;
|
|
data[2] = 3.0;
|
|
data[3] = 4.0;
|
|
SquareMatrix<double> *D =
|
|
new SquareMatrix<double>(2, Matrix<double>::DATA_SPTR(data));
|
|
SquareMatrix<double> E(*D);
|
|
multiply((*D), E, A);
|
|
|
|
unsigned int i, j;
|
|
for (i = 0; i < 2; i++) {
|
|
for (j = 0; j < 2; j++) {
|
|
CHECK_INVARIANT(RDKit::feq(B.getVal(i, j), A.getVal(i, j)), "");
|
|
}
|
|
}
|
|
D->transposeInplace();
|
|
CHECK_INVARIANT(RDKit::feq(D->getVal(0, 0), 1.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(D->getVal(0, 1), 3.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(D->getVal(1, 0), 2.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(D->getVal(1, 1), 4.0), "");
|
|
delete D;
|
|
// delete [] data;
|
|
}
|
|
|
|
void test4SymmMatrix() {
|
|
SymmMatrix<double> A(3);
|
|
A.setVal(0, 0, 1.0);
|
|
A.setVal(0, 1, 2.0);
|
|
A.setVal(1, 0, 2.0);
|
|
A.setVal(1, 1, 1.0);
|
|
A.setVal(1, 2, 3.0);
|
|
A.setVal(2, 1, 3.0);
|
|
A.setVal(2, 0, 1.5);
|
|
A.setVal(0, 2, 1.5);
|
|
A.setVal(2, 2, 1.0);
|
|
|
|
SymmMatrix<double> B(A);
|
|
SymmMatrix<double> C(3);
|
|
|
|
multiply(A, B, C);
|
|
|
|
B *= A;
|
|
unsigned int i, j;
|
|
for (i = 0; i < 3; i++) {
|
|
for (j = 0; j < 3; j++) {
|
|
CHECK_INVARIANT(RDKit::feq(B.getVal(i, j), C.getVal(i, j)), "");
|
|
}
|
|
}
|
|
|
|
Vector<double> x(3), y(3);
|
|
x.setVal(0, 1.0);
|
|
x.setVal(1, 2.0);
|
|
x.setVal(2, 3.0);
|
|
|
|
multiply(A, x, y);
|
|
|
|
CHECK_INVARIANT(RDKit::feq(y.getVal(0), 9.5), "");
|
|
CHECK_INVARIANT(RDKit::feq(y.getVal(1), 13.0), "");
|
|
CHECK_INVARIANT(RDKit::feq(y.getVal(2), 10.5), "");
|
|
|
|
CHECK_INVARIANT(A.getDataSize() == 6, "");
|
|
A.setToIdentity();
|
|
for (i = 0; i < 3; i++) {
|
|
for (j = 0; j < 3; j++) {
|
|
if (i != j) {
|
|
CHECK_INVARIANT(RDKit::feq(A.getVal(i, j), 0.0, 0.000001), "");
|
|
} else {
|
|
CHECK_INVARIANT(RDKit::feq(A.getVal(i, j), 1.0, 0.000001), "");
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
int main() {
|
|
RDLog::InitLogs();
|
|
|
|
BOOST_LOG(rdErrorLog) << "-----------------------------------------\n";
|
|
BOOST_LOG(rdErrorLog) << "Testing RDNumerics: vectors and matrices Code\n";
|
|
|
|
BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
|
|
BOOST_LOG(rdErrorLog) << "\t test1Vector\n";
|
|
test1Vector();
|
|
|
|
BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
|
|
BOOST_LOG(rdErrorLog) << "\t test2Matrix\n";
|
|
test2Matrix();
|
|
|
|
BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
|
|
BOOST_LOG(rdErrorLog) << "\t test3SquareMatrix\n";
|
|
test3SquareMatrix();
|
|
|
|
BOOST_LOG(rdErrorLog) << "---------------------------------------\n";
|
|
BOOST_LOG(rdErrorLog) << "\t test4SymmMatrix\n";
|
|
test4SymmMatrix();
|
|
return 0;
|
|
}
|