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
|
Last change
on this file since 1a00bb was 1a00bb, checked in by Frederik Heber <heber@…>, 12 years ago |
|
Rewrote parts of SampingGrid such that a window of non-zero entries is used.
- this makes the last part final O(N) as so far for the sampled_grid the whole
domain has to be used instead of a tiny region around the specific fragment.
- for this we added extendWindow() and addOntoWindow() including some new
member variables that hold the window size.
- added default cstor that correctly used SampingGridProperties default cstor.
Otherwise we got the funny behavior that on some systems the very first job
of q MPQCCommandJob (tests/JobMarket/2) is not re-instantiated.
- unit test extended to cover the new functionality but marked as expected to
fail because it is not yet working correctly.
|
-
Property mode
set to
100644
|
|
File size:
1.4 KB
|
| Line | |
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| 1 | # PLEASE adhere to the alphabetical ordering in this Makefile!
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| 2 | # Also indentation by a single tab
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| 3 |
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| 4 | JOBSGRIDTESTSSOURCES = \
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| 5 | ../Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp \
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| 6 | ../Jobs/Grid/unittests/SamplingGridUnitTest.cpp
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| 7 |
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| 8 | JOBSGRIDTESTSHEADERS = \
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| 9 | ../Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.hpp \
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| 10 | ../Jobs/Grid/unittests/SamplingGridUnitTest.hpp
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| 11 |
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| 12 | JOBSGRIDTESTS = \
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| 13 | SamplingGridPropertiesUnitTest \
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| 14 | SamplingGridUnitTest
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| 15 |
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| 16 | XFAIL_TESTS += SamplingGridUnitTest
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| 17 | TESTS += $(JOBSGRIDTESTS)
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| 18 | check_PROGRAMS += $(JOBSGRIDTESTS)
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| 19 | noinst_PROGRAMS += $(JOBSGRIDTESTS)
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| 20 |
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| 21 | JOBSGRIDLIBS = \
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| 22 | ../libMolecuilderJobsGrid.la \
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| 23 | ${CodePatterns_LIBS} \
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| 24 | $(BOOST_LIB)
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| 25 |
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| 26 | SamplingGridPropertiesUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
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| 27 | ../Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp \
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| 28 | ../Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.hpp \
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| 29 | ../Jobs/Grid/SamplingGridProperties.cpp \
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| 30 | ../Jobs/Grid/SamplingGriPropertiesd.hpp
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| 31 | SamplingGridPropertiesUnitTest_LDADD = ${JOBSGRIDLIBS}
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| 32 |
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| 33 | SamplingGridUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
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| 34 | ../Jobs/Grid/unittests/SamplingGridUnitTest.cpp \
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| 35 | ../Jobs/Grid/unittests/SamplingGridUnitTest.hpp \
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| 36 | ../Jobs/Grid/SamplingGridProperties.cpp \
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| 37 | ../Jobs/Grid/SamplingGriPropertiesd.hpp \
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| 38 | ../Jobs/Grid/SamplingGrid.cpp \
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| 39 | ../Jobs/Grid/SamplingGrid.hpp
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| 40 | SamplingGridUnitTest_LDADD = \
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| 41 | ${CodePatterns_LIBS} \
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| 42 | $(BOOST_LIB)
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| 43 |
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| 44 |
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| 45 | #AUTOMAKE_OPTIONS = parallel-tests
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