Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
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| [57adc7] | 1 | /*
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| 2 | * MoleculeDescriptorTest.hpp
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| 3 | *
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| 4 | * Created on: Mar 4, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef MOLECULEDESCRIPTORTEST_HPP_
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| 9 | #define MOLECULEDESCRIPTORTEST_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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| [57adc7] | 17 | #include <cppunit/extensions/HelperMacros.h>
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| 18 |
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| [ead4e6] | 19 | #include "types.hpp"
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| [57adc7] | 20 |
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| [88b400] | 21 | // we prefer enum over define
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| 22 | enum { MOLECULE_COUNT = 10 };
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| [57adc7] | 23 |
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| 24 | class molecule;
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| 25 |
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| 26 | class MoleculeDescriptorTest : public CppUnit::TestFixture
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| 27 | {
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| 28 | CPPUNIT_TEST_SUITE( MoleculeDescriptorTest );
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| 29 | CPPUNIT_TEST ( MoleculeBaseSetsTest );
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| 30 | CPPUNIT_TEST ( MoleculeIdTest );
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| 31 | CPPUNIT_TEST ( MoleculeCalcTest );
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| [12c4cb] | 32 | CPPUNIT_TEST ( MoleculeOrderTest );
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| 33 | CPPUNIT_TEST ( MoleculeNameTest );
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| [57adc7] | 34 | CPPUNIT_TEST_SUITE_END();
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| 35 |
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| 36 | public:
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| 37 | void setUp();
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| 38 | void tearDown();
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| 39 |
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| 40 | void MoleculeBaseSetsTest();
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| 41 | void MoleculeIdTest();
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| 42 | void MoleculeCalcTest();
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| [12c4cb] | 43 | void MoleculeOrderTest();
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| 44 | void MoleculeNameTest();
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| [57adc7] | 45 |
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| 46 | private:
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| 47 | molecule *molecules [MOLECULE_COUNT];
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| 48 | moleculeId_t moleculeIds [MOLECULE_COUNT];
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| 49 | };
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| 50 |
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| 51 | #endif /* MOLECULEDESCRIPTORTEST_HPP_ */
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