Changeset bdb143 for src/unittests


Ignore:
Timestamp:
Jun 28, 2010, 3:38:05 PM (15 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
13892b, 51a5c8
Parents:
b2531f (diff), c39cc4 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
git-author:
Frederik Heber <heber@…> (06/28/10 14:53:18)
git-committer:
Frederik Heber <heber@…> (06/28/10 15:38:05)
Message:

Merge branch 'StructureRefactoring' into stable

Conflicts:

molecuilder/src/analysis_bonds.cpp
molecuilder/src/analysis_bonds.hpp
molecuilder/src/builder.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/TestRunnerMain.cpp

  • TESTFIX: Tesselations/heptan - Due to different implementations of GetCircumCenter() sequence of triangles nodes has changed in degenerate case
  • TESTFIX: Tesselation/1-3 - Due to convexity criterion fourth argument (i.e. the value at the node) has changed.

Signed-off-by: Frederik Heber <heber@…>

Location:
src/unittests
Files:
3 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/CountBondsUnitTest.cpp

    rb2531f rbdb143  
    154154  Translator  = Vector(3,0,0);
    155155  TestMolecule2->Translate(&Translator);
    156   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
    157   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
     156  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     157  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen, NULL) );
    158158  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
    159159  Translator = Vector(-3,0,0);
    … …  
    163163  Translator = Vector(0,3,0);
    164164  TestMolecule2->Translate(&Translator);
    165   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
     165  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    166166  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
    167167  Translator = Vector(0,-3,0);
    … …  
    172172  TestMolecule2->Scale((const double ** const)&mirror);
    173173  TestMolecule2->Translate(&Translator);
    174   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     174  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    175175  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
    176176  Translator = Vector(0,3,0);
    … …  
    181181  Translator = Vector(2,1,0);
    182182  TestMolecule2->Translate(&Translator);
    183   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
     183  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    184184  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
    185185  Translator = Vector(-2,-1,0);
    … …  
    189189  Translator = Vector(0,0,3);
    190190  TestMolecule2->Translate(&Translator);
    191   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     191  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    192192  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
    193193  Translator = Vector(0,0,-3);
    … …  
    198198  TestMolecule2->Scale((const double ** const)&mirror);
    199199  TestMolecule2->Translate(&Translator);
    200   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     200  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    201201  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
    202202  Translator = Vector(3,0,0);
    … …  
    208208  TestMolecule2->Scale((const double ** const)&mirror);
    209209  TestMolecule2->Translate(&Translator);
    210   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     210  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    211211  //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
    212212  Translator = Vector(-3,0,0);
    … …  
    219219  TestMolecule2->Translate(&Translator);
    220220  //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
    221   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     221  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    222222  Translator = Vector(0,-3,0);
    223223  TestMolecule2->Translate(&Translator);

  • src/unittests/TestRunnerMain.cpp

    rb2531f rbdb143  
    1717#include "../../../TestRunnerClient.h"
    1818#include "../../../TestRunnerClient.cpp"
     19
    1920#else
    20 #include "UnitTestMain.cpp"
    21 #endif
    2221
     22#include "unittests/UnitTestMain.cpp"
     23
     24#endif /* HAVE_ECUT */

  • src/unittests/UnitTestMain.cpp

    rb2531f rbdb143  
    66 */
    77
    8 #include <cppunit/CompilerOutputter.h>
    9 #include <cppunit/extensions/TestFactoryRegistry.h>
    10 #include <cppunit/ui/text/TestRunner.h>
    11 
    128// include config.h
    139#ifdef HAVE_CONFIG_H
    1410#include <config.h>
    1511#endif
     12
     13#include <cppunit/CompilerOutputter.h>
     14#include <cppunit/extensions/TestFactoryRegistry.h>
     15#include <cppunit/ui/text/TestRunner.h>
    1616
    1717/********************************************** Main routine **************************************/
    … …  
    3535  return wasSucessful ? 0 : 1;
    3636};
     37
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