source: src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp@ 6829d2

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 6829d2 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
Line 
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
19#include "Fragmentation/Summation/SetValues/Fragment.hpp"
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 );
36 CPPUNIT_TEST ( serializeTest );
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();
52 void serializeTest();
53
54private:
55 Fragment *fragment;
56 Fragment::positions_t positions;
57 Fragment::atomicnumbers_t atomicnumbers;
58 Fragment::charges_t charges;
59};
60
61#endif /* FRAGMENTUNITTEST_HPP_ */
Note: See TracBrowser for help on using the repository browser.