Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        AddingActions_SaveParseParticleParameters
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
        AtomFragments
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        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_BoundInBox_CenterInBox_MoleculeActions
        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
        FragmentAction_writes_AtomFragments
        FragmentMolecule_checks_bonddegrees
        GeometryObjects
        Gui_Fixes
        Gui_displays_atomic_force_velocity
        ImplicitCharges
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        MoreRobust_FragmentAutomation
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        Rewrite_FitPartialCharges
        RotateToPrincipalAxisSystem_UndoRedo
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        Switchable_LogView
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
      
| Line |  | 
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| 1 | /* | 
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| 2 | * FunctionArgument.hpp | 
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| 3 | * | 
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| 4 | *  Created on: 02.10.2012 | 
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| 5 | *      Author: heber | 
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| 6 | */ | 
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| 7 |  | 
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| 8 | #ifndef FUNCTIONARGUMENT_HPP_ | 
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| 9 | #define FUNCTIONARGUMENT_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 | #include <utility> | 
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| 17 |  | 
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| 18 | /** This class encapsulates all information with respect to a single argument | 
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| 19 | *  for a high-dimensional model function. | 
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| 20 | * | 
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| 21 | *  We restrict ourselves here to a function that dependent on a set of | 
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| 22 | *  three-dimensional vectors, i.e. a set of positions in space. And for | 
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| 23 | *  the moment to distances in between these sets. | 
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| 24 | * | 
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| 25 | */ | 
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| 26 | struct argument_t | 
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| 27 | { | 
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| 28 | typedef std::pair<size_t, size_t> indices_t; | 
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| 29 |  | 
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| 30 | /** Default constructor for class argument_t. | 
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| 31 | * | 
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| 32 | */ | 
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| 33 | argument_t() : | 
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| 34 | indices( std::make_pair(0,1) ), | 
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| 35 | distance(0.) | 
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| 36 | {} | 
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| 37 |  | 
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| 38 | /** Constructor for class argument_t. | 
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| 39 | * | 
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| 40 | * This constructors uses the index pair (0,1) as default. | 
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| 41 | * | 
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| 42 | * \param _distance distance argument | 
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| 43 | */ | 
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| 44 | argument_t(const double &_distance) : | 
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| 45 | indices( std::make_pair(0,1) ), | 
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| 46 | distance(_distance) | 
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| 47 | {} | 
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| 48 |  | 
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| 49 | /** Constructor for class argument_t. | 
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| 50 | * | 
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| 51 | * \param _indices pair of indices associated with the \a _distance | 
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| 52 | * \param _distance distance argument | 
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| 53 | */ | 
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| 54 | argument_t(const indices_t &_indices, const double &_distance) : | 
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| 55 | indices( _indices ), | 
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| 56 | distance(_distance) | 
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| 57 | {} | 
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| 58 |  | 
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| 59 | //!> indices between which the distance is given | 
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| 60 | indices_t indices; | 
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| 61 | //!> distance | 
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| 62 | double distance; | 
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| 63 | }; | 
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| 64 |  | 
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| 65 | #endif /* FUNCTIONARGUMENT_HPP_ */ | 
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