source: src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp@ 87d6bd

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Last change on this file since 87d6bd was c39675, checked in by Frederik Heber <heber@…>, 12 years ago

Added saturate() to SaturatedFragment.

  • basically, this is AddHydrogenReplacementAtom() but stripped down a bit as we use hydrogens from the pool and as atoms for the fragment need not be copied anymore, we don't need all the father mambo jumbo.
  • SaturatedFragment additionally now needs to know about how hydrogens are treated and whether we actually saturate.
  • SaturatedFragmentUnitTest requires libLinearAlgebra.
  • Property mode set to 100644
File size: 2.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * SaturatedFragmentUnitTest.cpp
25 *
26 * Created on: Aug 09, 2012
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35using namespace std;
36
37#include <cppunit/CompilerOutputter.h>
38#include <cppunit/extensions/TestFactoryRegistry.h>
39#include <cppunit/ui/text/TestRunner.h>
40
41// include headers that implement a archive in simple text format
42#include <boost/archive/text_oarchive.hpp>
43#include <boost/archive/text_iarchive.hpp>
44
45#include "SaturatedFragmentUnitTest.hpp"
46
47#include <boost/assign.hpp>
48
49#include "CodePatterns/Assert.hpp"
50
51#include "Fragmentation/HydrogenSaturation_enum.hpp"
52
53#ifdef HAVE_TESTRUNNER
54#include "UnitTestMain.hpp"
55#endif /*HAVE_TESTRUNNER*/
56
57using namespace boost::assign;
58
59/********************************************** Test classes **************************************/
60
61// Registers the fixture into the 'registry'
62CPPUNIT_TEST_SUITE_REGISTRATION( SaturatedFragmentTest );
63
64
65void SaturatedFragmentTest::setUp()
66{
67 // failing asserts should be thrown
68 ASSERT_DO(Assert::Throw);
69
70 set = new KeySet;
71 fragment = new SaturatedFragment(*set, KeySetsInUse, hydrogens, ExcludeHydrogen, DoSaturate);
72}
73
74
75void SaturatedFragmentTest::tearDown()
76{
77 delete fragment;
78 delete set;
79}
80
81/** UnitTest for getKeySet()
82 */
83void SaturatedFragmentTest::getKeySet_Test()
84{
85 CPPUNIT_ASSERT_EQUAL( *set, fragment->getKeySet() );
86}
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