Changeset a1d1dd

Timestamp:

Aug 16, 2014, 3:52:30 PM (10 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:

5d5550

Parents:

bac32f

git-author:

Frederik Heber <heber@…> (07/30/14 18:50:13)

git-committer:

Frederik Heber <heber@…> (08/16/14 15:52:30)

Message:

Added SaturationDistanceMaximizer to determine best alphas for SaturatedBonds.

• also added simple unit tests that ascertains that with just degree 1 bonds nothing happens.

Location:

src/Fragmentation

Files:

• Exporters/SaturationDistanceMaximizer.cpp (added)
• Exporters/SaturationDistanceMaximizer.hpp (added)
• Exporters/unittests/Makefile.am (modified) (2 diffs)
• Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp (added)
• Exporters/unittests/SaturationDistanceMaximizerUnitTest.hpp (added)
• Exporters/unittests/stubs/SaturatedBondStub.cpp (added)
• Makefile.am (modified) (2 diffs)

src/Fragmentation/Exporters/unittests/Makefile.am

@@ -4 +4 @@
 FRAGMENTATIONEXPORTERSSOURCES = \
         ../Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp \
-        ../Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp
+        ../Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp \
+        ../Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp
 
 FRAGMENTATIONEXPORTERSTESTSHEADERS = \
         ../Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.hpp \
-        ../Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.hpp
+        ../Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.hpp \
+        ../Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.hpp
 
 FRAGMENTATIONEXPORTERSTESTS = \
         HydrogenPoolUnitTest \
-        SaturatedFragmentUnitTest
+        SaturatedFragmentUnitTest \
+        SaturationDistanceMaximizerUnitTest
 
 TESTS += $(FRAGMENTATIONEXPORTERSTESTS)
@@ -37 +40 @@
         $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
         ${FRAGMENTATIONEXPORTERSLIBS}
+
+SaturationDistanceMaximizerUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp \
+        ../Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.hpp \
+        ../Fragmentation/Exporters/unittests/stubs/SaturatedBondStub.cpp
+SaturationDistanceMaximizerUnitTest_LDADD = \
+        ../libMolecuilderUI.la  \
+        $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+        ${FRAGMENTATIONEXPORTERSLIBS}
         
 

src/Fragmentation/Makefile.am

@@ -9 +9 @@
         Fragmentation/Exporters/SaturatedBond.cpp \
         Fragmentation/Exporters/SaturatedFragment.cpp \
+        Fragmentation/Exporters/SaturationDistanceMaximizer.cpp \
         Fragmentation/Homology/FragmentEdge.cpp \
         Fragmentation/Homology/FragmentNode.cpp \
@@ -36 +37 @@
         Fragmentation/Exporters/SaturatedBond.hpp \
         Fragmentation/Exporters/SaturatedFragment.hpp \
+        Fragmentation/Exporters/SaturationDistanceMaximizer.hpp \
         Fragmentation/Homology/FragmentEdge.hpp \
         Fragmentation/Homology/FragmentNode.hpp \