mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
ec8eb5a1bf
- added #ifdef M_PI (...) #endif in all relevant places - made length() and sqLength() method consistent with respect to usage of pow(x, 2) vs x*x in Code/Geometry/point.h - removed gzip-related boost.iostreams dependency and replaced with portable "cmake -E tar xzf" command in Code/ForceField/MMFF/CMakeLists.txt
385 lines
9.6 KiB
C++
385 lines
9.6 KiB
C++
// $Id$
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//
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// Copyright (C) 2005-2006 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 <RDGeneral/types.h>
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/utils.h>
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#include "Transform2D.h"
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#include "Transform3D.h"
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#include "point.h"
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#include <cstdlib>
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#include <time.h>
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using namespace RDGeom;
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using namespace std;
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double ptEq(const Point3D pt1, const Point3D pt2, double val = 1.e-8) {
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return ( (abs(pt1.x - pt2.x) < val) &&
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(abs(pt1.y - pt2.y) < val) &&
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(abs(pt1.z - pt2.z) < val) );
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}
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double ptEq(const Point2D pt1, const Point2D pt2, double val = 1.e-8) {
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return ( (abs(pt1.x - pt2.x) < val) &&
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(abs(pt1.y - pt2.y) < val));
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}
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double randNum(double x=5) {
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double res = (double)rand();
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res /= RAND_MAX;
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res *= x;
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return res;
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}
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void testPointND(){
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PointND pt(5);
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TEST_ASSERT(pt.dimension() == 5);
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unsigned int i;
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for (i =0; i < 5; ++i) {
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pt[i] = i+1.0;
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}
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pt.normalize();
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double ep[5];
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ep[0] = 0.13484; ep[1] = 0.26968;
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ep[2] = 0.40452; ep[3] = 0.53936; ep[4] = 0.6742;
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for (i = 0; i < 5; ++i) {
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TEST_ASSERT(abs(pt[i] - ep[i]) < 1.e-4);
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}
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PointND pt2(pt);
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for (i = 0; i < 5; ++i) {
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TEST_ASSERT(abs(pt2[i] - ep[i]) < 1.e-4);
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}
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pt2 += pt;
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for (i = 0; i < 5; ++i) {
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TEST_ASSERT(abs(pt2[i] - 2*ep[i]) < 1.e-4);
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}
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pt2 /= 2.0;
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for (i = 0; i < 5; ++i) {
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TEST_ASSERT(abs(pt2[i] - ep[i]) < 1.e-4);
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}
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pt2 -= pt;
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for (i = 0; i < 5; ++i) {
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TEST_ASSERT(abs(pt2[i] - 0.0) < 1.e-4);
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}
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pt2 = pt;
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pt2 *= 2.;
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for (i = 0; i < 5; ++i) {
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TEST_ASSERT(abs(pt2[i] - 2*ep[i]) < 1.e-4);
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}
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double dp = pt.dotProduct(pt2);
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TEST_ASSERT(abs(dp - 2.0) < 1.e-4);
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double angle = pt.angleTo(pt2);
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TEST_ASSERT(abs(angle - 0.0) < 1.e-4);
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}
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void testPointOps3D() {
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Point3D pt0(1,0,0);
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Point3D pt1(0,1,0);
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Point3D pt2(-1,0,0);
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Point3D pt3(0,-1,0);
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TEST_ASSERT(abs(pt0.angleTo(pt0))<1e-4);
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TEST_ASSERT(abs(pt0.angleTo(pt1)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt0.angleTo(pt2)-M_PI)<1e-4);
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TEST_ASSERT(abs(pt0.angleTo(pt3)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt0)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt1))<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt2)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt3)-M_PI)<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt0))<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt1)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt2)-M_PI)<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt3)-3.*M_PI/2.)<1e-4);
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Point3D diffPt = pt0.directionVector(pt1);
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Point3D ref(-sqrt(2.)/2.,sqrt(2.)/2.,0);
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TEST_ASSERT(ptEq(diffPt,ref));
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}
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void testPointOps2D() {
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Point2D pt0(1,0);
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Point2D pt1(0,1);
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Point2D pt2(-1,0);
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Point2D pt3(0,-1);
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TEST_ASSERT(abs(pt0.angleTo(pt0))<1e-4);
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TEST_ASSERT(abs(pt0.angleTo(pt1)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt0.angleTo(pt2)-M_PI)<1e-4);
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TEST_ASSERT(abs(pt0.angleTo(pt3)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt0)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt1))<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt2)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt1.angleTo(pt3)-M_PI)<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt0))<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt1)-M_PI/2.)<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt2)-M_PI)<1e-4);
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TEST_ASSERT(abs(pt0.signedAngleTo(pt3)-3.*M_PI/2.)<1e-4);
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Point2D diffPt = pt0.directionVector(pt1);
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Point2D ref(-sqrt(2.)/2.,sqrt(2.)/2.);
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TEST_ASSERT(ptEq(diffPt,ref));
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}
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void test12D() {
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Point2D pt(1.0, 2.0);
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Transform2D trans;
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trans.TransformPoint(pt);
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CHECK_INVARIANT(abs(pt.x - 1.0) < 1.e-8, "");
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CHECK_INVARIANT(abs(pt.y - 2.0) < 1.e-8, "");
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Point2D ref1(randNum(), randNum());
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Point2D ref2(randNum(), randNum());
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std::cout << "ref1: " << ref1 << " ref2: " << ref2 << "\n";
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Point2D pt1(randNum(), randNum());
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Point2D pt2(randNum(), randNum());
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Point2D pt1o = pt1;
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Point2D pt2o = pt2;
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std::cout << "pt1: " << pt1 << " pt2: " << pt2 << "\n";
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Transform2D t2d;
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t2d.SetTransform(ref1, ref2, pt1, pt2);
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t2d.TransformPoint(pt1);
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t2d.TransformPoint(pt2);
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// make sure pt1 overlaps ref1
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Point2D dif1 = pt1 - ref1;
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CHECK_INVARIANT(abs(dif1.x) < 1.e-8, "");
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CHECK_INVARIANT(abs(dif1.y) < 1.e-8, "");
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// now check that the angle between the two vectors (ref2 - ref1) and
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// (pt2 - pt1) is zero
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Point2D rvec = ref2 - ref1;
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Point2D pvec = pt2 - pt1;
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rvec.normalize();
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pvec.normalize();
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double pdot = rvec.dotProduct(pvec);
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CHECK_INVARIANT(abs(pdot - 1.0) < 1.e-8, "");
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// compute the reverse transform and make sure we are basically getting the
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// identity
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Transform2D tdi;
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tdi.SetTransform(pt1o, pt2o, pt1, pt2);
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tdi.TransformPoint(pt1);
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tdi.TransformPoint(pt2);
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CHECK_INVARIANT(ptEq(pt1, pt1o), "");
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CHECK_INVARIANT(ptEq(pt2, pt2o), "");
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// the following product should result in an identity matrix
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tdi *= t2d;
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tdi.TransformPoint(pt1);
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tdi.TransformPoint(pt2);
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CHECK_INVARIANT(ptEq(pt1, pt1o), "");
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CHECK_INVARIANT(ptEq(pt2, pt2o), "");
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Point2D npt1(1.0, 0.0);
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Point2D npt2(5.0, 0.0);
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Point2D opt1 = npt1;
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Point2D opt2(1.0, 4.0);
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Transform2D ntd;
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ntd.SetTransform(npt1, M_PI/2);
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ntd.TransformPoint(npt1);
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ntd.TransformPoint(npt2);
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CHECK_INVARIANT(ptEq(npt1, opt1), "");
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CHECK_INVARIANT(ptEq(npt2, opt2), "");
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}
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void test23D() {
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Point3D pt(1.0, 0.0, 0.0);
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Point3D tpt = pt;
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Transform3D trans;
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trans.SetRotation(M_PI/2., X_Axis);
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trans.TransformPoint(pt);
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CHECK_INVARIANT(ptEq(tpt, pt), "");
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Point3D pt2(0.0, 1.0, 0.0);
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Point3D tpt2(0.0, 0.0, 1.0);
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trans.TransformPoint(pt2);
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CHECK_INVARIANT(ptEq(tpt2, pt2), "");
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Point3D pt3(0.0, 0.0, 1.0);
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Point3D tpt3(0.0, -1.0, 0.0);
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trans.TransformPoint(pt3);
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CHECK_INVARIANT(ptEq(tpt3, pt3), "");
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// rotate around y-axis
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Transform3D transy;
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transy.SetRotation(M_PI/2., Y_Axis);
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transy.TransformPoint(pt);
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Point3D tpt4(0.0, 0.0, -1.0);
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CHECK_INVARIANT(ptEq(tpt4, pt), "");
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Point3D pt5(0.0, 1.0, 0.0);
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Point3D tpt5(0.0, 1.0, 0.0);
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transy.TransformPoint(pt5);
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CHECK_INVARIANT(ptEq(tpt5, pt5), "");
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Point3D pt6(0.0, 0.0, 1.0);
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Point3D tpt6(1.0, 0.0, 0.0);
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transy.TransformPoint(pt6);
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CHECK_INVARIANT(ptEq(tpt6, pt6), "");
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// z-axis
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Transform3D transz;
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transz.SetRotation(M_PI/2., Z_Axis);
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Point3D pt7(1.0, 0.0, 0.0);
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Point3D tpt7(0.0, 1.0, 0.0);
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transz.TransformPoint(pt7);
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CHECK_INVARIANT(ptEq(tpt7, pt7), "");
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Point3D pt8(0.0, 1.0, 0.0);
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Point3D tpt8(-1.0, 0.0, 0.0);
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transz.TransformPoint(pt8);
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CHECK_INVARIANT(ptEq(tpt8, pt8), "");
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Point3D pt9(0.0, 0.0, 1.0);
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Point3D tpt9(0.0, 0.0, 1.0);
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transz.TransformPoint(pt9);
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CHECK_INVARIANT(ptEq(tpt9, pt9), "");
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}
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void test3MatMultiply() {
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// start with line on the axis starting at 1.0,
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// transform it into a line on z-axis starting at 3.0
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Point3D pt1(1.0, 0.0, 0.0);
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Point3D pt2(2.0, 0.0, 0.0);
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std::cout << "Pt1: " << pt1 << " Pt2: " << pt2 << "\n";
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std::cout << "-Pt1: " << (-pt1) << "\n";
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// move to orgin
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Transform3D t1;
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t1.SetTranslation(-pt1);
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Point3D tp1 = pt1;
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Point3D tp2 = pt1;
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t1.TransformPoint(tp1);
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t1.TransformPoint(tp2);
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std::cout << "tp1: " << tp1 << " tp2: " << tp2 << "\n";
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// rotation around origin
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Transform3D t2;
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t2.SetRotation(-M_PI/2.0, Y_Axis);
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t2.TransformPoint(tp1);
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t2.TransformPoint(tp2);
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std::cout << "tp1: " << tp1 << " tp2: " << tp2 << "\n";
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// move on z-axis
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Transform3D t3;
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Point3D npt1(0.0, 0.0, 3.0);
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t3.SetTranslation(npt1);
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Point3D npt2(0.0, 0.0, 4.0);
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t3.TransformPoint(tp1);
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t3.TransformPoint(tp2);
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std::cout << "tp1: " << tp1 << " tp2: " << tp2 << "\n";
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std::cout << "npt1: " << npt1 << " npt2: " << npt2 << "\n";
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// combine the transform;
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Transform3D t4 = t3*t2*t1;
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t2 *= t1;
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t3 *= t2;
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Point3D opt1 = pt1;
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Point3D opt2 = pt2;
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t3.TransformPoint(pt1);
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t3.TransformPoint(pt2);
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std::cout << "Pt1: " << pt1 << " Pt2: " << pt2 << "\n";
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// check the transformed points align with the new points on z-axis
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CHECK_INVARIANT(ptEq(pt1, npt1), "");
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CHECK_INVARIANT(ptEq(pt2, npt2), "");
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t4.TransformPoint(opt1);
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t4.TransformPoint(opt2);
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CHECK_INVARIANT(ptEq(opt1, npt1), "");
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CHECK_INVARIANT(ptEq(opt2, npt2), "");
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}
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void testFromQuaternion() {
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double qt[4];
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qt[0] = cos(M_PI/6);
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qt[1] = -sin(M_PI/6);
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qt[2] = 0.0;
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qt[3] = 0.0;
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Transform3D trans;
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trans.SetRotationFromQuaternion(qt);
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Transform3D ntrans;
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ntrans.SetRotation(M_PI/3, Point3D(1.0, 0.0, 0.0));
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unsigned int i,j;
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for (i = 0; i < 4; i++) {
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for (j = 0; j < 4; j++) {
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CHECK_INVARIANT(RDKit::feq(trans.getVal(i,j), ntrans.getVal(i,j)), "");
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}
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}
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}
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int main() {
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srand(time(NULL));
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std::cout << "****************************************\n";
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std::cout << "testPointND\n";
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testPointND();
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std::cout << "****************************************\n";
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std::cout << "testPointOps3D\n";
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testPointOps3D();
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std::cout << "****************************************\n";
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std::cout << "testPointOps2D\n";
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testPointOps2D();
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std::cout << "****************************************\n";
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std::cout << "test12D\n";
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test12D();
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std::cout << "****************************************\n";
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std::cout << "test23D\n";
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test23D();
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std::cout << "****************************************\n";
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std::cout << "test3MatMultiply\n";
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test3MatMultiply();
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std::cout << "****************************************\n";
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std::cout << "testFromQuaternion\n";
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testFromQuaternion();
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std::cout << "****************************************\n";
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return 0;
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}
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