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
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
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
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Last change
on this file since 8e4471 was 2affd1, checked in by Frederik Heber <heber@…>, 9 years ago |
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Removed molecules_deprecated from World and unnecessary includes of MoleculeListClass and all insert/erase.
- this goes along the lines of removing "remove me when we don't need
MoleculeCistClass anymore".
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-
Property mode
set to
100644
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File size:
1.7 KB
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| [c4d4df] | 1 | /*
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| 2 | * AnalysisCorrelationToSurfaceUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Oct 13, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
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| 9 | #define ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
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| 10 |
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| [56f73b] | 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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| [c4d4df] | 17 | #include <cppunit/extensions/HelperMacros.h>
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| 18 |
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| 19 | class element;
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| [6bd7e0] | 20 | class LinkedCell_deprecated;
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| [a5551b] | 21 | class molecule;
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| [c4d4df] | 22 | class periodentafel;
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| 23 | class Tesselation;
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| 24 |
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| 25 | /********************************************** Test classes **************************************/
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| 26 |
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| 27 | class AnalysisCorrelationToSurfaceUnitTest : public CppUnit::TestFixture
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| 28 | {
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| 29 | CPPUNIT_TEST_SUITE( AnalysisCorrelationToSurfaceUnitTest ) ;
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| [8db598] | 30 | CPPUNIT_TEST ( SurfaceTest );
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| [c4d4df] | 31 | CPPUNIT_TEST ( CorrelationToSurfaceTest );
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| [bbc338] | 32 | CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinNoRangeTest );
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| 33 | CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinRangeTest );
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| 34 | CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinNoRangeTest );
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| 35 | CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinRangeTest );
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| [c4d4df] | 36 | CPPUNIT_TEST_SUITE_END();
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| 37 |
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| 38 | public:
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| 39 | void setUp();
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| 40 | void tearDown();
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| [8db598] | 41 | void SurfaceTest();
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| [c4d4df] | 42 | void CorrelationToSurfaceTest();
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| [bbc338] | 43 | void CorrelationToSurfaceHydrogenBinNoRangeTest();
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| 44 | void CorrelationToSurfaceHydrogenBinRangeTest();
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| 45 | void CorrelationToSurfaceCarbonBinNoRangeTest();
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| 46 | void CorrelationToSurfaceCarbonBinRangeTest();
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| [c4d4df] | 47 |
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| 48 | private:
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| 49 |
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| [99db9b] | 50 | std::vector<const molecule *> allMolecules;
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| [8db598] | 51 | molecule *TestSurfaceMolecule;
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| [e5c0a1] | 52 | const element *hydrogen;
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| 53 | const element *carbon;
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| 54 | std::vector<const element *> elements;
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| [c4d4df] | 55 |
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| 56 | CorrelationToSurfaceMap *surfacemap;
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| 57 | BinPairMap *binmap;
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| 58 | Tesselation *Surface;
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| [6bd7e0] | 59 | LinkedCell_deprecated *LC;
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| [c4d4df] | 60 | };
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| 61 |
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| 62 | #endif /* ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_ */
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