Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fixes
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
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
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
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 64cafb2 was 154e88, checked in by Frederik Heber <heber@…>, 11 years ago |
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Added CompoundPotential as container for multiple FunctionModels.
- added unit test that uses libMolecuilderFragmentation_getFromKeysetStub.la
as HomologyGraphUnitTest. Hence, we are not dependent full libMolecuilder.
- so far, we simply test with a wrapped PairPotential_Morse.
|
-
Property mode
set to
100644
|
|
File size:
1.3 KB
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| 1 | /*
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| 2 | * CompoundPotentialUnitTest.hpp
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| 3 | *
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| 4 | * Created on: May 08, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef COMPOUNDPOTENTIALUNITTEST_HPP_
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| 9 | #define COMPOUNDPOTENTIALUNITTEST_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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| 19 | #include "Fragmentation/Homology/FragmentEdge.hpp"
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| 20 | #include "Fragmentation/Homology/FragmentNode.hpp"
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| 21 | #include "Fragmentation/Homology/HomologyGraph.hpp"
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| 22 |
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| 23 | class CompoundPotential;
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| 24 |
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| 25 | /********************************************** Test classes **************************************/
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| 26 |
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| 27 | class CompoundPotentialTest : public CppUnit::TestFixture
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| 28 | {
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| 29 | CPPUNIT_TEST_SUITE( CompoundPotentialTest) ;
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| 30 | CPPUNIT_TEST ( operatorTest );
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| 31 | // CPPUNIT_TEST ( derivativeTest );
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| 32 | CPPUNIT_TEST ( parameter_derivativeTest );
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| 33 | CPPUNIT_TEST_SUITE_END();
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| 34 |
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| 35 | public:
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| 36 | void setUp();
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| 37 | void tearDown();
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| 38 | void operatorTest();
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| 39 | // void derivativeTest();
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| 40 | void parameter_derivativeTest();
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| 41 |
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| 42 | private:
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| 43 | HomologyGraph *graph;
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| 44 | HomologyGraph::nodes_t nodes;
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| 45 | HomologyGraph::edges_t edges;
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| 46 | HomologyGraph::nodes_t othernodes;
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| 47 | HomologyGraph::edges_t otheredges;
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| 48 |
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| 49 | typedef std::vector<double> data_t;
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| 50 | data_t input;
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| 51 | data_t output;
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| 52 | double a,c,d,D;
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| 53 | };
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| 54 |
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| 55 | #endif /* COMPOUNDPOTENTIALUNITTEST_HPP_ */
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