Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since fbf005 was 2124aa, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Extractors::reorderArgumentsByParticleTypes() rewritten to scan for all induced, connected subgraphs.
- after filtering the arguments down to the required particle types, we use
the adjacency graph that is passed down from creating the SaturatedFragments,
stored in various FragmentationResultContainers and finally used to state
whether in Extractors::gatherAllSymmetricDistances() a distance represents a
bond or not. In this graph we look for all subgraphs that are homologous to
the graph specified by the derived EmpiricalPotential. For each accepted
subgraph we then gather again all symmetric distances and concatenate them
all.
- TESTFIX: Marked all potential fitting regression tests as XFAIL for the
moment. On the one hand the homology container format changed (edges),
and on the other hand we are in the middle of refactoring above function.
- added test using edges for ExtractorsUnitTest.
- lib dependency fixed for ..PotentialUnitTest.
- NOTE: boost::graph is incompatible with CodePattern's MEMDEBUG. Hence,
includes are placed prior to memdebug's.
|
-
Property mode
set to
100644
|
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File size:
829 bytes
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| Line | |
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| 1 | /*
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| 2 | * ExtractorsUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Oct 16, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef FUNCTIONARGUMENTUNITTEST_HPP_
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| 9 | #define FUNCTIONARGUMENTUNITTEST_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include <cppunit/extensions/HelperMacros.h>
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| 18 |
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| 19 | /********************************************** Test classes **************************************/
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| 20 |
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| 21 | class ExtractorsTest : public CppUnit::TestFixture
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| 22 | {
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| 23 | CPPUNIT_TEST_SUITE( ExtractorsTest) ;
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| 24 | CPPUNIT_TEST ( gatherAllSymmetricDistancesTest );
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| 25 | CPPUNIT_TEST ( gatherAllSymmetricDistances_edgesTest );
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| 26 | CPPUNIT_TEST_SUITE_END();
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| 27 |
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| 28 | public:
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| 29 | void setUp();
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| 30 | void tearDown();
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| 31 | void gatherAllSymmetricDistancesTest();
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| 32 | void gatherAllSymmetricDistances_edgesTest();
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| 33 |
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| 34 | private:
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| 35 | };
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| 36 |
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| 37 | #endif /* FUNCTIONARGUMENTUNITTEST_HPP_ */
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