mirror of
https://github.com/rdkit/rdkit.git
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184 lines
6.5 KiB
C++
184 lines
6.5 KiB
C++
// $Id$
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// Copyright (C) 2004-2008 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "AlignPoints.h"
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#include <Numerics/Vector.h>
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#include <RDGeneral/utils.h>
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#include <RDGeneral/Invariant.h>
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#include <Geometry/Transform3D.h>
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#include <Geometry/point.h>
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#include <math.h>
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using namespace RDNumeric;
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using namespace RDNumeric::Alignments;
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void testBasic() {
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RDGeom::Point3DConstPtrVect rpts;
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RDGeom::Point3D rpt1(0.0, 0.0, 0.0); rpts.push_back(&rpt1);
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RDGeom::Point3D rpt2(1.0, 0.0, 0.0); rpts.push_back(&rpt2);
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RDGeom::Point3DConstPtrVect qpts;
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RDGeom::Point3D qpt1(2.0, 2.0, 0.0); qpts.push_back(&qpt1);
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RDGeom::Point3D qpt2(2.0, 3.0, 0.0); qpts.push_back(&qpt2);
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RDGeom::Transform3D trans;
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double ssr = AlignPoints(rpts, qpts, trans);
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CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
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// transform qpts and see if we match the rpts
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trans.TransformPoint(qpt1); trans.TransformPoint(qpt2);
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qpt1 -= rpt1;
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qpt2 -= rpt2;
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CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
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}
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void testTraingle() {
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// try 3 point two equilateral triangles of different edge lengths
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RDGeom::Point3DConstPtrVect rpts;
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RDGeom::Point3D rpt1(-cos(RDKit::PI/6), -sin(RDKit::PI/6), 0.0); rpts.push_back(&rpt1);
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RDGeom::Point3D rpt2(cos(RDKit::PI/6), -sin(RDKit::PI/6), 0.0); rpts.push_back(&rpt2);
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RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
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RDGeom::Point3DConstPtrVect qpts;
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RDGeom::Point3D qpt1(-2*sin(RDKit::PI/6) + 3.0, 2*cos(RDKit::PI/6), 4.0); qpts.push_back(&qpt1);
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RDGeom::Point3D qpt2(-2*sin(RDKit::PI/6) + 3.0, -2*cos(RDKit::PI/6), 4.0); qpts.push_back(&qpt2);
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RDGeom::Point3D qpt3(5.0, 0.0, 4.0); qpts.push_back(&qpt3);
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RDGeom::Transform3D trans;
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double ssr = AlignPoints(rpts, qpts, trans);
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CHECK_INVARIANT(RDKit::feq(ssr, 3.0), "");
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RDGeom::Point3D nqpt1, nqpt2, nqpt3;
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nqpt1 = qpt1; nqpt2 = qpt2; nqpt3 = qpt3;
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trans.TransformPoint(nqpt1);
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trans.TransformPoint(nqpt2);
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trans.TransformPoint(nqpt3);
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nqpt1 -= rpt1; nqpt2 -= rpt2; nqpt3 -= rpt3;
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CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.0), "");
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CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.0), "");
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CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 1.0), "");
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DoubleVector wts(3);
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wts.setVal(0, 1.0); wts.setVal(1, 1.0); wts.setVal(2, 2.0);
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ssr = AlignPoints(rpts, qpts, trans, &wts);
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CHECK_INVARIANT(RDKit::feq(ssr, 3.75), "");
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nqpt1 = qpt1; nqpt2 = qpt2; nqpt3 = qpt3;
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trans.TransformPoint(nqpt1);
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trans.TransformPoint(nqpt2);
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trans.TransformPoint(nqpt3);
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nqpt1 -= rpt1; nqpt2 -= rpt2; nqpt3 -= rpt3;
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CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.14564), "");
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CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.14564), "");
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CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 0.75), "");
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wts.setVal(0, 1.0); wts.setVal(1, 2.0); wts.setVal(2, 2.0);
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ssr = AlignPoints(rpts, qpts, trans, &wts);
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CHECK_INVARIANT(RDKit::feq(ssr, 4.8), "");
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nqpt1 = qpt1; nqpt2 = qpt2; nqpt3 = qpt3;
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trans.TransformPoint(nqpt1);
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trans.TransformPoint(nqpt2);
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trans.TransformPoint(nqpt3);
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qpt1 -= rpt1; qpt2 -= rpt2; qpt3 -= rpt3;
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nqpt1 -= rpt1; nqpt2 -= rpt2; nqpt3 -= rpt3;
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CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.2), "");
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CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 0.9165), "");
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CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 0.9165), "");
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}
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void testFourPts() {
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// lets test most point 4 points
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RDGeom::Point3DConstPtrVect rpts;
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RDGeom::Point3D rpt1(0.0, 0.0, 0.0); rpts.push_back(&rpt1);
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RDGeom::Point3D rpt2(1.0, 0.0, 0.0); rpts.push_back(&rpt2);
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RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
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RDGeom::Point3D rpt4(0.0, 0.0, 1.0); rpts.push_back(&rpt4);
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RDGeom::Point3DConstPtrVect qpts;
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RDGeom::Point3D qpt1(2.0, 2.0, 3.0); qpts.push_back(&qpt1);
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RDGeom::Point3D qpt2(3.0, 2.0, 3.0); qpts.push_back(&qpt2);
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RDGeom::Point3D qpt3(2.0, 3.0, 3.0); qpts.push_back(&qpt3);
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RDGeom::Point3D qpt4(2.0, 2.0, 4.0); qpts.push_back(&qpt4);
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RDGeom::Transform3D trans;
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double ssr = AlignPoints(rpts, qpts, trans);
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CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
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trans.TransformPoint(qpt1);
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trans.TransformPoint(qpt2);
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trans.TransformPoint(qpt3);
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trans.TransformPoint(qpt4);
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qpt1 -= rpt1; qpt2 -= rpt2; qpt3 -= rpt3; qpt4 -= rpt4;
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CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt3.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt4.length(), 0.0), "");
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}
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void testReflection() {
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// lets test most point 4 points
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RDGeom::Point3DConstPtrVect rpts;
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RDGeom::Point3D rpt1(0.0, 0.0, 0.0); rpts.push_back(&rpt1);
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RDGeom::Point3D rpt2(1.0, 0.0, 0.0); rpts.push_back(&rpt2);
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RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
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RDGeom::Point3D rpt4(0.0, 0.0, 1.0); rpts.push_back(&rpt4);
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RDGeom::Point3DConstPtrVect qpts;
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RDGeom::Point3D qpt1(2.0, 2.0, 3.0); qpts.push_back(&qpt1);
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RDGeom::Point3D qpt2(3.0, 2.0, 3.0); qpts.push_back(&qpt2);
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RDGeom::Point3D qpt3(2.0, 2.0, 4.0); qpts.push_back(&qpt3);
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RDGeom::Point3D qpt4(2.0, 3.0, 3.0); qpts.push_back(&qpt4);
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RDGeom::Transform3D trans;
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double ssr = AlignPoints(rpts, qpts, trans);
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CHECK_INVARIANT(RDKit::feq(ssr, 1.0), "");
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ssr = AlignPoints(rpts, qpts, trans, 0, true);
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CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
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trans.TransformPoint(qpt1);
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trans.TransformPoint(qpt2);
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trans.TransformPoint(qpt3);
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trans.TransformPoint(qpt4);
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qpt1 -= rpt1; qpt2 -= rpt2; qpt3 -= rpt3; qpt4 -= rpt4;
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CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt3.length(), 0.0), "");
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CHECK_INVARIANT(RDKit::feq(qpt4.length(), 0.0), "");
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}
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int main() {
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std::cout << "-----------------------------------------\n";
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std::cout << "Testing Alignment Code\n";
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std::cout << "---------------------------------------\n";
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std::cout << "\t testBasic\n";
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testBasic();
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std::cout << "---------------------------------------\n";
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std::cout << "\t testTriangle\n";
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testTraingle();
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std::cout << "---------------------------------------\n";
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std::cout << "\t testFourPts\n";
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testFourPts();
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std::cout << "---------------------------------------\n";
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std::cout << "\t testReflection\n";
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testReflection();
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std::cout << "---------------------------------------\n";
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return (0);
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}
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