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https://github.com/rdkit/rdkit.git
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343 lines
9.4 KiB
C++
343 lines
9.4 KiB
C++
//
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// Copyright (C) 2005-2025 Greg Landrum and other RDKit contributors
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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 <catch2/catch_all.hpp>
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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 <ctime>
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using namespace RDGeom;
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using namespace std;
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bool ptEq(const Point3D pt1, const Point3D pt2, double val = 1.e-8) {
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REQUIRE_THAT(pt1.x, Catch::Matchers::WithinAbs(pt2.x, val));
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REQUIRE_THAT(pt1.y, Catch::Matchers::WithinAbs(pt2.y, val));
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REQUIRE_THAT(pt1.z, Catch::Matchers::WithinAbs(pt2.z, val));
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return true;
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}
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bool ptEq(const Point2D pt1, const Point2D pt2, double val = 1.e-8) {
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REQUIRE_THAT(pt1.x, Catch::Matchers::WithinAbs(pt2.x, val));
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REQUIRE_THAT(pt1.y, Catch::Matchers::WithinAbs(pt2.y, val));
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return true;
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}
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double randNum(double x = 5) {
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auto 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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TEST_CASE("testPointND") {
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PointND pt(5);
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REQUIRE(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] = {0.13484, 0.26968, 0.40452, 0.53936, 0.6742};
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for (i = 0; i < 5; ++i) {
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REQUIRE_THAT(pt[i], Catch::Matchers::WithinAbs(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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REQUIRE_THAT(pt2[i], Catch::Matchers::WithinAbs(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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REQUIRE_THAT(pt2[i], Catch::Matchers::WithinAbs(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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REQUIRE_THAT(pt2[i], Catch::Matchers::WithinAbs(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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REQUIRE_THAT(pt2[i], Catch::Matchers::WithinAbs(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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REQUIRE_THAT(pt2[i], Catch::Matchers::WithinAbs(2 * ep[i], 1.e-4));
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}
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double dp = pt.dotProduct(pt2);
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REQUIRE_THAT(dp, Catch::Matchers::WithinAbs(2.0, 1.e-4));
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double angle = pt.angleTo(pt2);
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REQUIRE_THAT(angle, Catch::Matchers::WithinAbs(0.0, 1.e-4));
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}
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TEST_CASE("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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REQUIRE_THAT(pt0.angleTo(pt0), Catch::Matchers::WithinAbs(0.0, 1e-4));
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REQUIRE_THAT(pt0.angleTo(pt1), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt0.angleTo(pt2), Catch::Matchers::WithinAbs(M_PI, 1e-4));
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REQUIRE_THAT(pt0.angleTo(pt3), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt0), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt1), Catch::Matchers::WithinAbs(0.0, 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt2), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt3), Catch::Matchers::WithinAbs(M_PI, 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt0), Catch::Matchers::WithinAbs(0.0, 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt1),
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Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt2), Catch::Matchers::WithinAbs(M_PI, 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt3),
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Catch::Matchers::WithinAbs(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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REQUIRE(ptEq(diffPt, ref));
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}
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TEST_CASE("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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REQUIRE_THAT(pt0.angleTo(pt0), Catch::Matchers::WithinAbs(0.0, 1e-4));
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REQUIRE_THAT(pt0.angleTo(pt1), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt0.angleTo(pt2), Catch::Matchers::WithinAbs(M_PI, 1e-4));
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REQUIRE_THAT(pt0.angleTo(pt3), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt0), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt1), Catch::Matchers::WithinAbs(0.0, 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt2), Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt1.angleTo(pt3), Catch::Matchers::WithinAbs(M_PI, 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt0), Catch::Matchers::WithinAbs(0.0, 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt1),
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Catch::Matchers::WithinAbs(M_PI / 2., 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt2), Catch::Matchers::WithinAbs(M_PI, 1e-4));
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REQUIRE_THAT(pt0.signedAngleTo(pt3),
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Catch::Matchers::WithinAbs(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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REQUIRE(ptEq(diffPt, ref));
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}
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TEST_CASE("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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REQUIRE_THAT(pt.x, Catch::Matchers::WithinAbs(1.0, 1.e-8));
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REQUIRE_THAT(pt.y, Catch::Matchers::WithinAbs(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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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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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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REQUIRE_THAT(dif1.x, Catch::Matchers::WithinAbs(0.0, 1.e-8));
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REQUIRE_THAT(dif1.y, Catch::Matchers::WithinAbs(0.0, 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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REQUIRE_THAT(pdot, Catch::Matchers::WithinAbs(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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REQUIRE(ptEq(pt1, pt1o));
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REQUIRE(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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REQUIRE(ptEq(pt1, pt1o));
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REQUIRE(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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REQUIRE(ptEq(npt1, opt1));
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REQUIRE(ptEq(npt2, opt2));
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}
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TEST_CASE("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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REQUIRE(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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REQUIRE(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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REQUIRE(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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REQUIRE(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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REQUIRE(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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REQUIRE(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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REQUIRE(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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REQUIRE(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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REQUIRE(ptEq(tpt9, pt9));
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}
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TEST_CASE("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 origin
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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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REQUIRE(ptEq(pt1, npt1));
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REQUIRE(ptEq(pt2, npt2));
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t4.TransformPoint(opt1);
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t4.TransformPoint(opt2);
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REQUIRE(ptEq(opt1, npt1));
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REQUIRE(ptEq(opt2, npt2));
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}
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TEST_CASE("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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for (unsigned int i = 0; i < 4; i++) {
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for (unsigned int j = 0; j < 4; j++) {
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REQUIRE(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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