Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 775f3f was 2124aa, checked in by Frederik Heber <heber@…>, 8 years ago |
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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.
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Property mode
set to
100644
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File size:
829 bytes
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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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