mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
53 lines
1.9 KiB
C++
53 lines
1.9 KiB
C++
//
|
|
// Copyright (C) 2005-2025 Greg Landrum and other RDKit contributors
|
|
//
|
|
// @@ 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 <catch2/catch_all.hpp>
|
|
#include <Geometry/point.h>
|
|
#include "FreeChemicalFeature.h"
|
|
#include <RDGeneral/utils.h>
|
|
|
|
using namespace ChemicalFeatures;
|
|
|
|
TEST_CASE("FreeChemicalFeature Tests") {
|
|
FreeChemicalFeature f1("foo", "bar", RDGeom::Point3D(1, 1, 1));
|
|
REQUIRE(f1.getId() == -1);
|
|
REQUIRE(f1.getFamily() == "foo");
|
|
REQUIRE(f1.getType() == "bar");
|
|
REQUIRE_THAT(f1.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f1.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f1.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
|
|
FreeChemicalFeature f2("foo", "bar", RDGeom::Point3D(1, 1, 1), 123);
|
|
REQUIRE(f2.getId() == 123);
|
|
REQUIRE(f2.getFamily() == "foo");
|
|
REQUIRE(f2.getType() == "bar");
|
|
REQUIRE_THAT(f2.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f2.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f2.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
|
|
FreeChemicalFeature f3;
|
|
f3.initFromString(f2.toString());
|
|
REQUIRE(f3.getId() == 123);
|
|
REQUIRE(f3.getFamily() == "foo");
|
|
REQUIRE(f3.getType() == "bar");
|
|
REQUIRE_THAT(f3.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f3.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f3.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
|
|
FreeChemicalFeature f4(f2);
|
|
REQUIRE(f4.getId() == 123);
|
|
REQUIRE(f4.getFamily() == "foo");
|
|
REQUIRE(f4.getType() == "bar");
|
|
REQUIRE_THAT(f4.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f4.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
REQUIRE_THAT(f4.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6));
|
|
}
|