Changeset 76cbd0 for src

Timestamp:

Dec 19, 2012, 3:25:43 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:

e7579e

Parents:

b70b53

git-author:

Frederik Heber <heber@…> (10/04/12 10:58:53)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:43)

Message:

Added PairPotential_MorseUnitTest.

• so far, added simple test on operator() with a range of data obtained from gnuplot table.
• derivatives are only tested at the minimum.

Location:

src/Potentials/Specifics

Files:

• PairPotential_Morse.cpp (modified) (1 diff)
• PairPotential_Morse.hpp (modified) (1 diff)
• unittests/Makefile.am (modified) (2 diffs)
• unittests/PairPotential_MorseUnitTest.cpp (added)
• unittests/PairPotential_MorseUnitTest.hpp (added)

src/Potentials/Specifics/PairPotential_Morse.cpp

@@ -150 +150 @@
       break;
   }
+  return std::vector<result_t>(1, 0.);
 }

src/Potentials/Specifics/PairPotential_Morse.hpp

@@ -27 +27 @@
 class PairPotential_Morse : virtual public EmpiricalPotential, virtual public FunctionModel
 {
+  //!> grant unit test access to internal parts
+  friend class PairPotential_MorseTest;
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;

src/Potentials/Specifics/unittests/Makefile.am

@@ -3 +3 @@
 
 POTENTIALSSPECIFICSTESTSSOURCES = \
-        ../Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.cpp
+        ../Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.cpp \
+        ../Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp
 
 POTENTIALSSPECIFICSTESTSHEADERS = \
-        ../Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.hpp
+        ../Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.hpp \
+        ../Potentials/Specifics/unittests/PairPotential_MorseUnitTest.hpp
 
 POTENTIALSSPECIFICSTESTS = \
-        PairPotential_HarmonicUnitTest
+        PairPotential_HarmonicUnitTest \
+        PairPotential_MorseUnitTest
 
 TESTS += $(POTENTIALSSPECIFICSTESTS)
@@ -26 +29 @@
 PairPotential_HarmonicUnitTest_LDADD = ${POTENTIALSSPECIFICSLIBS}
 
+PairPotential_MorseUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp \
+        ../Potentials/Specifics/unittests/PairPotential_MorseUnitTest.hpp
+PairPotential_MorseUnitTest_LDADD = ${POTENTIALSSPECIFICSLIBS}
+
 
 #AUTOMAKE_OPTIONS = parallel-tests