Changeset 154e88

Timestamp:

Jul 8, 2013, 2:22:01 PM (11 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:

060e1e

Parents:

2bde72

git-author:

Frederik Heber <heber@…> (05/08/13 09:52:25)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:01)

Message:

Added CompoundPotential as container for multiple FunctionModels.

• added unit test that uses libMolecuilderFragmentation_getFromKeysetStub.la as HomologyGraphUnitTest. Hence, we are not dependent full libMolecuilder.
• so far, we simply test with a wrapped PairPotential_Morse.

Location:

src

Files:

• Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp (modified) (2 diffs)
• Fragmentation/Homology/unittests/HomologyGraphUnitTest.hpp (modified) (1 diff)
• Potentials/CompoundPotential.cpp (added)
• Potentials/CompoundPotential.hpp (added)
• Potentials/Makefile.am (modified) (2 diffs)
• Potentials/unittests/CompoundPotentialUnitTest.cpp (added)
• Potentials/unittests/CompoundPotentialUnitTest.hpp (added)
• Potentials/unittests/Makefile.am (modified) (2 diffs)

src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp

@@ -44 +44 @@
 #include <boost/archive/text_iarchive.hpp>
 
-#include "Fragmentation/Homology/HomologyGraph.hpp"
-#include "Fragmentation/Graph.hpp"
-
 #include "HomologyGraphUnitTest.hpp"
 
@@ -53 +50 @@
 #include <boost/assign.hpp>
 #include <sstream>
+
+#include "Fragmentation/Homology/HomologyGraph.hpp"
+#include "Fragmentation/Graph.hpp"
 
 using namespace boost::assign;

src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.hpp

@@ -19 +19 @@
 #include "Fragmentation/Homology/FragmentEdge.hpp"
 #include "Fragmentation/Homology/FragmentNode.hpp"
-
-class HomologyGraph;
+#include "Fragmentation/Homology/HomologyGraph.hpp"
 
 /********************************************** Test classes **************************************/

src/Potentials/Makefile.am

@@ -3 +3 @@
 
 POTENTIALSSOURCE = \
-  Potentials/Specifics/ManyBodyPotential_Tersoff.cpp \
+  Potentials/CompoundPotential.cpp \
   Potentials/ParticleTypeCheckers.cpp \
   Potentials/PotentialFactory.cpp \
   Potentials/PotentialRegistry.cpp \
   Potentials/SerializablePotential.cpp \
+  Potentials/Specifics/ManyBodyPotential_Tersoff.cpp \
   Potentials/Specifics/PairPotential_Angle.cpp \
   Potentials/Specifics/PairPotential_Harmonic.cpp \
@@ -15 +16 @@
 
 POTENTIALSHEADER = \
+  Potentials/CompoundPotential.hpp \
   Potentials/EmpiricalPotential.hpp \
   Potentials/Exceptions.hpp \

src/Potentials/unittests/Makefile.am

@@ -3 +3 @@
 
 POTENTIALSTESTSSOURCES = \
+        ../Potentials/unittests/CompoundPotentialUnitTest.cpp \
         ../Potentials/unittests/SerializablePotentialUnitTest.cpp
 
 POTENTIALSTESTSHEADERS = \
+        ../Potentials/unittests/CompoundPotentialUnitTest.hpp \
         ../Potentials/unittests/SerializablePotentialUnitTest.hpp
 
 POTENTIALSTESTS = \
+        CompoundPotentialUnitTest \
         SerializablePotentialUnitTest
 
@@ -17 +20 @@
 POTENTIALSLIBS = \
         ../libMolecuilderPotentials.la \
+        $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+        ${CodePatterns_LIBS} \
+  $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
+        $(BOOST_LIB)
+
+CompoundPotentialUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Potentials/unittests/CompoundPotentialUnitTest.cpp \
+        ../Potentials/unittests/CompoundPotentialUnitTest.hpp
+CompoundPotentialUnitTest_LDADD = \
+        ../libMolecuilderPotentials.la \
+        ../libMolecuilderFragmentation.la \
+        ../libMolecuilderFragmentationSummation.la \
+        ../libMolecuilderFunctionApproximation.la \
+        ../libMolecuilderFragmentation_getFromKeysetStub.la \
         $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
         ${CodePatterns_LIBS} \