Changeset ffc368 for src/Potentials/Specifics/unittests/Makefile.am

Timestamp:

Dec 19, 2012, 3:25:53 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:

990a62

Parents:

e7579e

git-author:

Frederik Heber <heber@…> (10/04/12 22:01:47)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:53)

Message:

ManyBodyPotential_Tersoff is now correctly implemented.

• changed implementation to match with [Tersoff, '89] with incorporates configurations consisting of different elements and which is also the one implemented in tremolo (for whose ptential parameters we aim for).
• we have unit test of operator() that checks against a set of values obtained from a brief run with tremolo of a configuration consisting of 5 carbon atoms: the results are the same by each function.

File:

• src/Potentials/Specifics/unittests/Makefile.am (modified) (2 diffs)

src/Potentials/Specifics/unittests/Makefile.am

@@ -3 +3 @@
 
 POTENTIALSSPECIFICSTESTSSOURCES = \
+        ../Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp \
         ../Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.cpp \
         ../Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp
 
 POTENTIALSSPECIFICSTESTSHEADERS = \
+        ../Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp \
         ../Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.hpp \
         ../Potentials/Specifics/unittests/PairPotential_MorseUnitTest.hpp
 
 POTENTIALSSPECIFICSTESTS = \
+        ManyBodyPotential_TersoffUnitTest \
         PairPotential_HarmonicUnitTest \
         PairPotential_MorseUnitTest
@@ -20 +23 @@
 POTENTIALSSPECIFICSLIBS = \
         ../libMolecuilderPotentials.la \
+        $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
         ${CodePatterns_LIBS} \
   $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
         $(BOOST_LIB)
+
+ManyBodyPotential_TersoffUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp \
+        ../Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp
+ManyBodyPotential_TersoffUnitTest_LDADD = ${POTENTIALSSPECIFICSLIBS}
 
 PairPotential_HarmonicUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \