source: src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp@ c79d7a

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Last change on this file since c79d7a was 6829d2, checked in by Frederik Heber <heber@…>, 8 years ago

MPQCData additionally stores the atomic number per nuclei.

  • in case of DoSampleValenceOnly the charge does not represent the atomic number and moreover it is no longer unique. However, we need this unique association for fitting potentials to the fragment results.
  • TESTFIX: set all tests to XFAIL that parse either fragmentation results or homologies.
  • TESTFIX: needed to adapt HomologyContainerUnitTest which uses FragmentStub.
  • TESTFIX: needed to adapt FragmentUnitTest.
  • Property mode set to 100644
File size: 1.6 KB
RevLine 
[f3bc5f]1/*
2 * FragmentUnitTest.hpp
3 *
4 * Created on: Aug 09, 2012
5 * Author: heber
6 */
7
8#ifndef FRAGMENTUNITTEST_HPP_
9#define FRAGMENTUNITTEST_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include <cppunit/extensions/HelperMacros.h>
18
[fbf143]19#include "Fragmentation/Summation/SetValues/Fragment.hpp"
[f3bc5f]20
21/********************************************** Test classes **************************************/
22
23class FragmentTest : public CppUnit::TestFixture
24{
25 CPPUNIT_TEST_SUITE( FragmentTest) ;
26 CPPUNIT_TEST ( isPositionEqual_Test );
27 CPPUNIT_TEST ( containsNuclei_Test );
28 CPPUNIT_TEST ( removeNuclei_Test );
29 CPPUNIT_TEST ( equalityNucleus_Test );
30 CPPUNIT_TEST ( equality_Test );
31 CPPUNIT_TEST ( assignment_Test );
32 CPPUNIT_TEST ( operatorPlusEqual_NonOverlapping_Test );
33 CPPUNIT_TEST ( operatorPlusEqual_Test );
34 CPPUNIT_TEST ( operatorMinusEqual_NonOverlapping_Test );
35 CPPUNIT_TEST ( operatorMinusEqual_Test );
[a576eb]36 CPPUNIT_TEST ( serializeTest );
[f3bc5f]37 CPPUNIT_TEST_SUITE_END();
38
39public:
40 void setUp();
41 void tearDown();
42 void isPositionEqual_Test();
43 void containsNuclei_Test();
44 void removeNuclei_Test();
45 void equalityNucleus_Test();
46 void equality_Test();
47 void assignment_Test();
48 void operatorPlusEqual_NonOverlapping_Test();
49 void operatorPlusEqual_Test();
50 void operatorMinusEqual_NonOverlapping_Test();
51 void operatorMinusEqual_Test();
[a576eb]52 void serializeTest();
[f3bc5f]53
54private:
55 Fragment *fragment;
56 Fragment::positions_t positions;
[6829d2]57 Fragment::atomicnumbers_t atomicnumbers;
[f3bc5f]58 Fragment::charges_t charges;
59};
60
61#endif /* FRAGMENTUNITTEST_HPP_ */
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