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// $Id$
// Copyright (C) 2004-2008 Greg Landrum and 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 "AlignPoints.h"
#include <Numerics/Vector.h>
#include <RDGeneral/utils.h>
#include <RDGeneral/Invariant.h>
#include <Geometry/Transform3D.h>
#include <Geometry/point.h>
#include <math.h>
using namespace RDNumeric;
using namespace RDNumeric::Alignments;
void testBasic() {
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(2.0, 2.0, 0.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(2.0, 3.0, 0.0);
qpts.push_back(&qpt2);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
// transform qpts and see if we match the rpts
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
qpt1 -= rpt1;
qpt2 -= rpt2;
CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
}
void testTraingle() {
// try 3 point two equilateral triangles of different edge lengths
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(-cos(M_PI / 6), -sin(M_PI / 6), 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(cos(M_PI / 6), -sin(M_PI / 6), 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0);
rpts.push_back(&rpt3);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(-2 * sin(M_PI / 6) + 3.0, 2 * cos(M_PI / 6), 4.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(-2 * sin(M_PI / 6) + 3.0, -2 * cos(M_PI / 6), 4.0);
qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(5.0, 0.0, 4.0);
qpts.push_back(&qpt3);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 3.0), "");
RDGeom::Point3D nqpt1, nqpt2, nqpt3;
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
trans.TransformPoint(nqpt2);
trans.TransformPoint(nqpt3);
nqpt1 -= rpt1;
nqpt2 -= rpt2;
nqpt3 -= rpt3;
CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.0), "");
CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.0), "");
CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 1.0), "");
DoubleVector wts(3);
wts.setVal(0, 1.0);
wts.setVal(1, 1.0);
wts.setVal(2, 2.0);
ssr = AlignPoints(rpts, qpts, trans, &wts);
CHECK_INVARIANT(RDKit::feq(ssr, 3.75), "");
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
trans.TransformPoint(nqpt2);
trans.TransformPoint(nqpt3);
nqpt1 -= rpt1;
nqpt2 -= rpt2;
nqpt3 -= rpt3;
CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.14564), "");
CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.14564), "");
CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 0.75), "");
wts.setVal(0, 1.0);
wts.setVal(1, 2.0);
wts.setVal(2, 2.0);
ssr = AlignPoints(rpts, qpts, trans, &wts);
CHECK_INVARIANT(RDKit::feq(ssr, 4.8), "");
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
trans.TransformPoint(nqpt2);
trans.TransformPoint(nqpt3);
qpt1 -= rpt1;
qpt2 -= rpt2;
qpt3 -= rpt3;
nqpt1 -= rpt1;
nqpt2 -= rpt2;
nqpt3 -= rpt3;
CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.2), "");
CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 0.9165), "");
CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 0.9165), "");
}
void testFourPts() {
// lets test most point 4 points
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0);
rpts.push_back(&rpt3);
RDGeom::Point3D rpt4(0.0, 0.0, 1.0);
rpts.push_back(&rpt4);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(2.0, 2.0, 3.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(3.0, 2.0, 3.0);
qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(2.0, 3.0, 3.0);
qpts.push_back(&qpt3);
RDGeom::Point3D qpt4(2.0, 2.0, 4.0);
qpts.push_back(&qpt4);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
trans.TransformPoint(qpt3);
trans.TransformPoint(qpt4);
qpt1 -= rpt1;
qpt2 -= rpt2;
qpt3 -= rpt3;
qpt4 -= rpt4;
CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt3.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt4.length(), 0.0), "");
}
void testReflection() {
// lets test most point 4 points
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0);
rpts.push_back(&rpt3);
RDGeom::Point3D rpt4(0.0, 0.0, 1.0);
rpts.push_back(&rpt4);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(2.0, 2.0, 3.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(3.0, 2.0, 3.0);
qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(2.0, 2.0, 4.0);
qpts.push_back(&qpt3);
RDGeom::Point3D qpt4(2.0, 3.0, 3.0);
qpts.push_back(&qpt4);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 1.0), "");
ssr = AlignPoints(rpts, qpts, trans, nullptr, true);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
trans.TransformPoint(qpt3);
trans.TransformPoint(qpt4);
qpt1 -= rpt1;
qpt2 -= rpt2;
qpt3 -= rpt3;
qpt4 -= rpt4;
CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt3.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt4.length(), 0.0), "");
}
int main() {
std::cout << "-----------------------------------------\n";
std::cout << "Testing Alignment Code\n";
std::cout << "---------------------------------------\n";
std::cout << "\t testBasic\n";
testBasic();
std::cout << "---------------------------------------\n";
std::cout << "\t testTriangle\n";
testTraingle();
std::cout << "---------------------------------------\n";
std::cout << "\t testFourPts\n";
testFourPts();
std::cout << "---------------------------------------\n";
std::cout << "\t testReflection\n";
testReflection();
std::cout << "---------------------------------------\n";
return (0);
}
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