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Switch a bunch of C++ tests to use catch2 (#8625)

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This commit is contained in:
Greg Landrum
2025-07-18 11:50:38 +02:00
committed by GitHub
parent bf44cdb4d9
commit ebd7dad122
28 changed files with 1896 additions and 2479 deletions
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88
Code/Numerics/Alignment/testAlignment.cpp
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@@ -1,5 +1,4 @@
// $Id$
// Copyright (C) 2004-2008 Greg Landrum and Rational Discovery LLC
// Copyright (C) 2004-2025 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
@@ -7,7 +6,7 @@
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/test.h>
#include <catch2/catch_all.hpp>
#include "AlignPoints.h"
#include <Numerics/Vector.h>
#include <RDGeneral/utils.h>
@@ -20,7 +19,7 @@
using namespace RDNumeric;
using namespace RDNumeric::Alignments;
void testBasic() {
TEST_CASE("testBasic") {
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
@@ -35,18 +34,18 @@ void testBasic() {
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(0.0, 1e-4));
// 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), "");
REQUIRE_THAT(qpt1.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt2.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
}
void testTraingle() {
TEST_CASE("testTriangle") {
// 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);
@@ -66,7 +65,7 @@ void testTraingle() {
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 3.0), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(3.0, 1e-4));
RDGeom::Point3D nqpt1, nqpt2, nqpt3;
nqpt1 = qpt1;
nqpt2 = qpt2;
@@ -78,16 +77,16 @@ void testTraingle() {
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), "");
REQUIRE_THAT(nqpt1.length(), Catch::Matchers::WithinAbs(1.0, 1e-4));
REQUIRE_THAT(nqpt2.length(), Catch::Matchers::WithinAbs(1.0, 1e-4));
REQUIRE_THAT(nqpt3.length(), Catch::Matchers::WithinAbs(1.0, 1e-4));
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), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(3.75, 1e-4));
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
@@ -99,16 +98,16 @@ void testTraingle() {
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), "");
REQUIRE_THAT(nqpt1.length(), Catch::Matchers::WithinAbs(1.14564, 1e-4));
REQUIRE_THAT(nqpt2.length(), Catch::Matchers::WithinAbs(1.14564, 1e-4));
REQUIRE_THAT(nqpt3.length(), Catch::Matchers::WithinAbs(0.75, 1e-4));
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), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(4.8, 1e-4));
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
@@ -121,12 +120,12 @@ void testTraingle() {
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), "");
REQUIRE_THAT(nqpt1.length(), Catch::Matchers::WithinAbs(1.2, 1e-4));
REQUIRE_THAT(nqpt2.length(), Catch::Matchers::WithinAbs(0.9165, 1e-4));
REQUIRE_THAT(nqpt3.length(), Catch::Matchers::WithinAbs(0.9165, 1e-4));
}
void testFourPts() {
TEST_CASE("testFourPts") {
// lets test most point 4 points
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
@@ -150,7 +149,7 @@ void testFourPts() {
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(0.0, 1e-4));
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
trans.TransformPoint(qpt3);
@@ -159,13 +158,13 @@ void testFourPts() {
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), "");
REQUIRE_THAT(qpt1.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt2.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt3.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt4.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
}
void testReflection() {
TEST_CASE("testReflection") {
// lets test most point 4 points
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
@@ -189,10 +188,10 @@ void testReflection() {
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 1.0), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(1.0, 1e-4));
ssr = AlignPoints(rpts, qpts, trans, nullptr, true);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
REQUIRE_THAT(ssr, Catch::Matchers::WithinAbs(0.0, 1e-4));
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
@@ -203,31 +202,8 @@ void testReflection() {
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);
REQUIRE_THAT(qpt1.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt2.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt3.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
REQUIRE_THAT(qpt4.length(), Catch::Matchers::WithinAbs(0.0, 1e-4));
}