Changeset 791a12 for src/Potentials/Specifics

Timestamp:

Aug 9, 2013, 2:20:37 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:

ff90e3

Parents:

a74a96

git-author:

Frederik Heber <heber@…> (07/10/13 13:47:38)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:37)

Message:

Added improper potential based on torsion potential with flipped arguments.

• added unit test.
• also added regression test to improper potential, is set to XFAIL for the moment.

Location:

src/Potentials/Specifics

Files:

• FourBodyPotential_Improper.cpp (added)
• FourBodyPotential_Improper.hpp (added)
• PotentialTypes.def (modified) (1 diff)
• unittests/FourBodyPotential_ImproperUnitTest.cpp (added)
• unittests/FourBodyPotential_ImproperUnitTest.hpp (added)
• unittests/Makefile.am (modified) (4 diffs)

src/Potentials/Specifics/PotentialTypes.def

@@ -1 +1 @@
 //!> preprocessor sequence of all known potential types. Just add new parser here
-#define POTENTIALSEQUENCE (constant)(tersoff)(morse)(harmonic)(harmonic_angle)(lennardjones)(torsion)
+#define POTENTIALSEQUENCE (constant)(tersoff)(morse)(harmonic)(harmonic_angle)(lennardjones)(torsion)(improper)
 //!> Number of enumerations calculate automatically
 #define PotentialTypes_END BOOST_PP_SEQ_SIZE(POTENTIALSEQUENCE)

src/Potentials/Specifics/unittests/Makefile.am

@@ -4 +4 @@
 POTENTIALSSPECIFICSTESTSSOURCES = \
         ../Potentials/Specifics/unittests/ConstantPotentialUnitTest.cpp \
+        ../Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.cpp \
         ../Potentials/Specifics/unittests/FourBodyPotential_TorsionUnitTest.cpp \
         ../Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp \
@@ -13 +14 @@
 POTENTIALSSPECIFICSTESTSHEADERS = \
         ../Potentials/Specifics/unittests/ConstantPotentialUnitTest.hpp \
+        ../Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.hpp \
         ../Potentials/Specifics/unittests/FourBodyPotential_TorsionUnitTest.hpp \
         ../Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp \
@@ -22 +24 @@
 POTENTIALSSPECIFICSTESTS = \
         ConstantPotentialUnitTest \
+        FourBodyPotential_ImproperUnitTest \
         FourBodyPotential_TorsionUnitTest \
         ManyBodyPotential_TersoffUnitTest \
@@ -47 +50 @@
         ../Potentials/Specifics/unittests/ConstantPotentialUnitTest.hpp
 ConstantPotentialUnitTest_LDADD = ${POTENTIALSSPECIFICSLIBS}
+
+FourBodyPotential_ImproperUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.cpp \
+        ../Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.hpp
+FourBodyPotential_ImproperUnitTest_LDADD = ${POTENTIALSSPECIFICSLIBS}
 
 FourBodyPotential_TorsionUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \