Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
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
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since b67d89 was b67d89, checked in by Frederik Heber <heber@…>, 9 years ago |
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Using the idea of three points giving a triangle to find rotation axis.
- we calculate the center of either triangle and rotate the center of the
ideal point distribution to match the one from the given points.
- next we have the triangles normals as axis, take the first matching point
and rotate align it.
- we have to deal with a lot of special cases: What if only zero, one, or
two points are given ...
- in general we assume that the triangle lies relatively flat on the sphere's
surface but what if the origin is in the triangle plane or even the
calculated center is at the origin ...
- TESTS: SphericalPointDistributionUnitTest working again, regression tests
FragmentMolecule-cylces and StoreSaturatedFragment working.
|
-
Property mode
set to
100644
|
|
File size:
1.5 KB
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| 1 | /*
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| 2 | * SphericalPointDistributionUnitTest.hpp
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| 3 | *
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| 4 | * Created on: May 29, 2014
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef SPHERICALPOINTDISTRIBUTIONUNITTEST_HPP_
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| 9 | #define SPHERICALPOINTDISTRIBUTIONUNITTEST_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 SphericalPointDistributionTest : public CppUnit::TestFixture
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| 22 | {
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| 23 | CPPUNIT_TEST_SUITE( SphericalPointDistributionTest) ;
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| 24 | CPPUNIT_TEST ( areEqualToWithinBoundsTest );
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| 25 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_2 );
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| 26 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_3 );
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| 27 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_4 );
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| 28 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_5 );
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| 29 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_6 );
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| 30 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_7 );
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| 31 | CPPUNIT_TEST ( matchSphericalPointDistributionsTest_8 );
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| 32 | CPPUNIT_TEST_SUITE_END();
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| 33 |
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| 34 | public:
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| 35 | void setUp();
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| 36 | void tearDown();
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| 37 | void areEqualToWithinBoundsTest();
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| 38 | void matchSphericalPointDistributionsTest_2();
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| 39 | void matchSphericalPointDistributionsTest_3();
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| 40 | void matchSphericalPointDistributionsTest_4();
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| 41 | void matchSphericalPointDistributionsTest_5();
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| 42 | void matchSphericalPointDistributionsTest_6();
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| 43 | void matchSphericalPointDistributionsTest_7();
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| 44 | void matchSphericalPointDistributionsTest_8();
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| 45 |
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| 46 | private:
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| 47 | };
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| 48 |
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| 49 | #endif /* SPHERICALPOINTDISTRIBUTIONUNITTEST_HPP_ */
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