Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
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        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_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
        FragmentMolecule_checks_bonddegrees
        GeometryObjects
        Gui_Fixes
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        JobMarket_unresolvable_hostname_fix
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
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        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
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        RotateToPrincipalAxisSystem_UndoRedo
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        SaturateAtoms_singleDegree
        StoppableMakroAction
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        Subpackage_JobMarket
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        Switchable_LogView
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        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
      
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| [df9f20] | 1 | /*
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 | 2 |  * SurfaceRandomInserter.hpp
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 | 3 |  *
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 | 4 |  *  Created on: Apr 03, 2012
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 | 5 |  *      Author: heber
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 | 6 |  */
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 | 7 | 
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 | 8 | #ifndef SURFACERANDOMINSERTER_HPP_
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 | 9 | #define SURFACERANDOMINSERTER_HPP_
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 | 10 | 
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 | 11 | 
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 | 12 | // include config.h
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 | 13 | #ifdef HAVE_CONFIG_H
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 | 14 | #include <config.h>
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 | 15 | #endif
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 | 16 | 
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 | 17 | #include "Filling/Inserter/RandomInserter.hpp"
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 | 18 | 
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 | 19 | #include "LinearAlgebra/Vector.hpp"
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 | 20 | #include "Shapes/Shape.hpp"
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 | 21 | 
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 | 22 | /** SurfaceRandomInserter extends RandomInserter such that the given \a Cluster
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 | 23 |  * is inserted at the given position in such a way as to be aligned perpendicularly
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 | 24 |  * away from the surface (but with the usual random displacements)
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 | 25 |  *
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 | 26 |  * \note We assume that cluster is aligned along the Z axis.
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 | 27 |  *
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 | 28 |  */
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 | 29 | class SurfaceRandomInserter : public RandomInserter
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 | 30 | {
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 | 31 | public:
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 | 32 |   SurfaceRandomInserter(
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 | 33 |       const Shape & _s,
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 | 34 |       const Vector &_alignedAxis,
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 | 35 |       const double _MaxAtomComponent,
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 | 36 |       const double _MaxMoleculeComponent);
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 | 37 |   ~SurfaceRandomInserter();
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 | 38 | 
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 | 39 |   bool operator()(ClusterInterface::Cluster_impl cluster, const Vector &offset) const;
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 | 40 | 
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 | 41 | private:
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 | 42 |   const Shape shape;
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 | 43 |   const Vector alignedAxis;
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 | 44 | };
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 | 45 | 
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 | 46 | 
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 | 47 | 
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 | 48 | #endif /* SURFACERANDOMINSERTER_HPP_ */
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