Changeset 7d92f1


Ignore:
Timestamp:
Nov 12, 2012, 4:04:54 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:
e13990b
Parents:
e06820
git-author:
Frederik Heber <heber@…> (07/30/12 08:08:44)
git-committer:
Frederik Heber <heber@…> (11/12/12 16:04:54)
Message:

Added another SetValues named IndexedVectors for a bunch of (force) vectors associated to an index.

  • this is required to sum up forces obtained from fragments.
Location:
src/Fragmentation/SetValues
Files:
4 added
2 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/SetValues/Makefile.am

    re06820 r7d92f1  
    33
    44FRAGMENTATIONSETVALUESSOURCE = \
    5         Fragmentation/SetValues/Histogram.cpp
     5        Fragmentation/SetValues/Histogram.cpp \
     6        Fragmentation/SetValues/IndexedVectors.cpp
    67
    78FRAGMENTATIONSETVALUESHEADER = \
    8         Fragmentation/SetValues/Histogram.hpp
     9        Fragmentation/SetValues/Histogram.hpp \
     10        Fragmentation/SetValues/IndexedVectors.hpp
    911
    1012

  • src/Fragmentation/SetValues/unittests/Makefile.am

    re06820 r7d92f1  
    33
    44FRAGMENTATIONSETVALUESTESTSSOURCES = \
    5         ../Fragmentation/SetValues/unittests/HistogramUnitTest.cpp
     5        ../Fragmentation/SetValues/unittests/HistogramUnitTest.cpp \
     6        ../Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp
    67
    78FRAGMENTATIONSETVALUESTESTSHEADERS = \
    8         ../Fragmentation/SetValues/unittests/HistogramUnitTest.hpp
     9        ../Fragmentation/SetValues/unittests/HistogramUnitTest.hpp \
     10        ../Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp
    911
    1012FRAGMENTATIONSETVALUESTESTS = \
    11   HistogramUnitTest
     13  HistogramUnitTest \
     14  IndexedVectorsUnitTest
    1215
    1316TESTS += $(FRAGMENTATIONSETVALUESTESTS)
    … …  
    2629HistogramUnitTest_LDADD = ${FRAGMENTATIONSETVALUESLIBS}
    2730
     31IndexedVectorsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
     32        ../Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp \
     33        ../Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp
     34IndexedVectorsUnitTest_LDADD = ${FRAGMENTATIONSETVALUESLIBS}
     35
    2836#AUTOMAKE_OPTIONS = parallel-tests
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