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
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
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
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 917c46 was 58fcbe5, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added functor for fitting partial nuclear charges.
- is simply via solving the over-determined linear system of equations.
- added unit test.
- added basic idea to documentation.
- has a masking threshold to leave out spheres around nuclei from fit.
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-
Property mode
set to
100644
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File size:
902 bytes
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| Rev | Line | |
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| [58fcbe5] | 1 | /*
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| 2 | * PartialNucleiChargeFitterUnitTest.hpp
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| 3 | *
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| 4 | * Created on: May 12, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef PARTIALNUCLEICHARGEFITTERUNITTEST_HPP_
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| 9 | #define PARTIALNUCLEICHARGEFITTERUNITTEST_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 | class PartialNucleiChargeFitter;
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| 20 |
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| 21 | /********************************************** Test classes **************************************/
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| 22 |
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| 23 | class PartialNucleiChargeFitterTest : public CppUnit::TestFixture
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| 24 | {
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| 25 | CPPUNIT_TEST_SUITE( PartialNucleiChargeFitterTest) ;
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| 26 | CPPUNIT_TEST ( constructMatrixTest );
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| 27 | CPPUNIT_TEST ( operatorTest );
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| 28 | CPPUNIT_TEST_SUITE_END();
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| 29 |
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| 30 | public:
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| 31 | void setUp();
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| 32 | void tearDown();
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| 33 | void constructMatrixTest();
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| 34 | void operatorTest();
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| 35 |
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| 36 | private:
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| 37 | PartialNucleiChargeFitter *fitter;
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| 38 | };
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| 39 |
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| 40 | #endif /* PARTIALNUCLEICHARGEFITTERUNITTEST_HPP_ */
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