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
Candidate_v1.7.0
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 f5dbea was 6829d2, checked in by Frederik Heber <heber@…>, 9 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
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File size:
1.6 KB
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| Rev | Line | |
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| [f3bc5f] | 1 | /*
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| 2 | * FragmentUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Aug 09, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef FRAGMENTUNITTEST_HPP_
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| 9 | #define FRAGMENTUNITTEST_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include <cppunit/extensions/HelperMacros.h>
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| 18 |
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| [fbf143] | 19 | #include "Fragmentation/Summation/SetValues/Fragment.hpp"
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| [f3bc5f] | 20 |
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| 21 | /********************************************** Test classes **************************************/
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| 22 |
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| 23 | class FragmentTest : public CppUnit::TestFixture
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| 24 | {
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| 25 | CPPUNIT_TEST_SUITE( FragmentTest) ;
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| 26 | CPPUNIT_TEST ( isPositionEqual_Test );
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| 27 | CPPUNIT_TEST ( containsNuclei_Test );
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| 28 | CPPUNIT_TEST ( removeNuclei_Test );
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| 29 | CPPUNIT_TEST ( equalityNucleus_Test );
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| 30 | CPPUNIT_TEST ( equality_Test );
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| 31 | CPPUNIT_TEST ( assignment_Test );
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| 32 | CPPUNIT_TEST ( operatorPlusEqual_NonOverlapping_Test );
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| 33 | CPPUNIT_TEST ( operatorPlusEqual_Test );
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| 34 | CPPUNIT_TEST ( operatorMinusEqual_NonOverlapping_Test );
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| 35 | CPPUNIT_TEST ( operatorMinusEqual_Test );
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| [a576eb] | 36 | CPPUNIT_TEST ( serializeTest );
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| [f3bc5f] | 37 | CPPUNIT_TEST_SUITE_END();
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| 38 |
|
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| 39 | public:
|
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| 40 | void setUp();
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| 41 | void tearDown();
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| 42 | void isPositionEqual_Test();
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| 43 | void containsNuclei_Test();
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| 44 | void removeNuclei_Test();
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| 45 | void equalityNucleus_Test();
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| 46 | void equality_Test();
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| 47 | void assignment_Test();
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| 48 | void operatorPlusEqual_NonOverlapping_Test();
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| 49 | void operatorPlusEqual_Test();
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| 50 | void operatorMinusEqual_NonOverlapping_Test();
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| 51 | void operatorMinusEqual_Test();
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| [a576eb] | 52 | void serializeTest();
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| [f3bc5f] | 53 |
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| 54 | private:
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| 55 | Fragment *fragment;
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| 56 | Fragment::positions_t positions;
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| [6829d2] | 57 | Fragment::atomicnumbers_t atomicnumbers;
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| [f3bc5f] | 58 | Fragment::charges_t charges;
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| 59 | };
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| 60 |
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| 61 | #endif /* FRAGMENTUNITTEST_HPP_ */
|
|---|
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