source: src/unittests/MoleculeDescriptorTest.hpp@ 57adc7

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing 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_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 57adc7 was 57adc7, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added methods to query Molecules by ID
  • Property mode set to 100644
File size: 797 bytes
Line 
1/*
2 * MoleculeDescriptorTest.hpp
3 *
4 * Created on: Mar 4, 2010
5 * Author: crueger
6 */
7
8#ifndef MOLECULEDESCRIPTORTEST_HPP_
9#define MOLECULEDESCRIPTORTEST_HPP_
10
11#include <cppunit/extensions/HelperMacros.h>
12
13#include "defs.hpp"
14
15#define MOLECULE_COUNT (10)
16
17class molecule;
18
19class MoleculeDescriptorTest : public CppUnit::TestFixture
20{
21 CPPUNIT_TEST_SUITE( MoleculeDescriptorTest );
22 CPPUNIT_TEST ( MoleculeBaseSetsTest );
23 CPPUNIT_TEST ( MoleculeIdTest );
24 CPPUNIT_TEST ( MoleculeCalcTest );
25 CPPUNIT_TEST_SUITE_END();
26
27public:
28 void setUp();
29 void tearDown();
30
31 void MoleculeBaseSetsTest();
32 void MoleculeIdTest();
33 void MoleculeCalcTest();
34
35private:
36 molecule *molecules [MOLECULE_COUNT];
37 moleculeId_t moleculeIds [MOLECULE_COUNT];
38};
39
40#endif /* MOLECULEDESCRIPTORTEST_HPP_ */
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