Ignore:
Timestamp:
Feb 25, 2013, 5:29:09 PM (12 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:
0496af
Parents:
6efcae
git-author:
Frederik Heber <heber@…> (11/25/12 09:10:44)
git-committer:
Frederik Heber <heber@…> (02/25/13 17:29:09)
Message:

All Pair_.. and ManyBodyPotentials are now also derived from SerializablePotential.

  • added static ParameterNames, skipping "energy_offset" which should not go to file.
  • overrode operator<<() and ..>>() for SaturationPotential to print both potentials independently.
  • adapted LevMartest and all unit tests.
Location:
src/Potentials/Specifics/unittests
Files:
4 edited

Legend:

Unmodified
Added
Removed

  • src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp

    r6efcae red2551  
    277277    > fct =
    278278      triplefunction;
    279   ManyBodyPotential_Tersoff tersoff(fct);
     279  ManyBodyPotential_Tersoff::ParticleTypes_t types =
     280      boost::assign::list_of<ManyBodyPotential_Tersoff::ParticleType_t>
     281        (0)(1)
     282      ;
     283  ManyBodyPotential_Tersoff tersoff(types, fct);
    280284  tersoff.setParameters(params);
    281285  const_cast<double &>(tersoff.R) = 1.8;
    … …  
    320324//    > fct =
    321325//      triplefunction;
    322 //  ManyBodyPotential_Tersoff tersoff(fct);
     326//  ManyBodyPotential_Tersoff::ParticleTypes_t types =
     327//      boost::assign::list_of<ManyBodyPotential_Tersoff::ParticleType_t>
     328//        (0)(1)
     329//      ;
     330//  ManyBodyPotential_Tersoff tersoff(types, fct);
    323331//  tersoff.setParameters(params);
    324332//  CPPUNIT_ASSERT(
    … …  
    341349//    > fct =
    342350//      triplefunction;
    343 //  ManyBodyPotential_Tersoff tersoff(fct);
     351//  ManyBodyPotential_Tersoff::ParticleTypes_t types =
     352//      boost::assign::list_of<ManyBodyPotential_Tersoff::ParticleType_t>
     353//        (0)(1)
     354//      ;
     355//  ManyBodyPotential_Tersoff tersoff(types, fct);
    344356//  tersoff.setParameters(params);
    345357//  CPPUNIT_ASSERT(

  • src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp

    r6efcae red2551  
    103103void PairPotential_AngleTest::operatorTest()
    104104{
    105   PairPotential_Angle angle(.5,0.,.1);
     105  PairPotential_Angle::ParticleTypes_t types =
     106      boost::assign::list_of<PairPotential_Angle::ParticleType_t>
     107        (0)(1)(1)
     108      ;
     109  PairPotential_Angle angle(types, .5,0.,.1);
    106110  for (size_t index = 0; index < input.size(); ++index) {
    107111    CPPUNIT_ASSERT(
    … …  
    118122void PairPotential_AngleTest::derivativeTest()
    119123{
    120   PairPotential_Angle angle(.5,0.,.1);
     124  PairPotential_Angle::ParticleTypes_t types =
     125      boost::assign::list_of<PairPotential_Angle::ParticleType_t>
     126        (0)(1)(1)
     127      ;
     128  PairPotential_Angle angle(types, .5,0.,.1);
    121129  CPPUNIT_ASSERT(
    122130      Helpers::isEqual(
    … …  
    135143void PairPotential_AngleTest::parameter_derivativeTest()
    136144{
    137   PairPotential_Angle angle(.5,0.,.1);
     145  PairPotential_Angle::ParticleTypes_t types =
     146      boost::assign::list_of<PairPotential_Angle::ParticleType_t>
     147        (0)(1)(1)
     148      ;
     149  PairPotential_Angle angle(types, .5,0.,.1);
    138150  CPPUNIT_ASSERT(
    139151      Helpers::isEqual(

  • src/Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.cpp

    r6efcae red2551  
    9191void PairPotential_HarmonicTest::operatorTest()
    9292{
    93   PairPotential_Harmonic harmonic(.5,1.,.1);
     93  PairPotential_Harmonic::ParticleTypes_t types =
     94      boost::assign::list_of<PairPotential_Harmonic::ParticleType_t>
     95        (0)(1)
     96      ;
     97  PairPotential_Harmonic harmonic(types, .5,1.,.1);
    9498  for (size_t index = 0; index < input.size(); ++index) {
    9599    CPPUNIT_ASSERT(
    … …  
    106110void PairPotential_HarmonicTest::derivativeTest()
    107111{
    108   PairPotential_Harmonic harmonic(.5,1.,.1);
     112  PairPotential_Harmonic::ParticleTypes_t types =
     113      boost::assign::list_of<PairPotential_Harmonic::ParticleType_t>
     114        (0)(1)
     115      ;
     116  PairPotential_Harmonic harmonic(types, .5,1.,.1);
    109117  CPPUNIT_ASSERT(
    110118      Helpers::isEqual(
    … …  
    122130void PairPotential_HarmonicTest::parameter_derivativeTest()
    123131{
    124   PairPotential_Harmonic harmonic(.5,1.,.1);
     132  PairPotential_Harmonic::ParticleTypes_t types =
     133      boost::assign::list_of<PairPotential_Harmonic::ParticleType_t>
     134        (0)(1)
     135      ;
     136  PairPotential_Harmonic harmonic(types, .5,1.,.1);
    125137  CPPUNIT_ASSERT(
    126138      Helpers::isEqual(

  • src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp

    r6efcae red2551  
    107107void PairPotential_MorseTest::operatorTest()
    108108{
    109   PairPotential_Morse Morse(a,c,D,d);
     109  PairPotential_Morse::ParticleTypes_t types =
     110      boost::assign::list_of<PairPotential_Morse::ParticleType_t>
     111        (0)(1)
     112      ;
     113  PairPotential_Morse Morse(types, a,c,D,d);
    110114  for (size_t index = 0; index < input.size(); ++index) {
    111115    CPPUNIT_ASSERT(
    … …  
    123127void PairPotential_MorseTest::derivativeTest()
    124128{
    125   PairPotential_Morse Morse(a,c,D,d);
     129  PairPotential_Morse::ParticleTypes_t types =
     130      boost::assign::list_of<PairPotential_Morse::ParticleType_t>
     131        (0)(1)
     132      ;
     133  PairPotential_Morse Morse(types, a,c,D,d);
    126134  CPPUNIT_ASSERT(
    127135      Helpers::isEqual(
    … …  
    140148void PairPotential_MorseTest::parameter_derivativeTest()
    141149{
    142   PairPotential_Morse Morse(a,c,D,d);
     150  PairPotential_Morse::ParticleTypes_t types =
     151      boost::assign::list_of<PairPotential_Morse::ParticleType_t>
     152        (0)(1)
     153      ;
     154  PairPotential_Morse Morse(types, a,c,D,d);
    143155  CPPUNIT_ASSERT(
    144156      Helpers::isEqual(
Note: See TracChangeset for help on using the changeset viewer.