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
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        Switchable_LogView
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        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since 22c44bf was             57f243, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
Created libMolecuilderLinearAlgebra.
 is shared.
contains the following classes: Line, Plane, Space, Vector, Matrix, gslvector, gslmatrix, linearsystemofequations
had to change include path almost everywhere
change linkin in src/ and src/unittests/Makefile.am
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          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.7 KB | 
      
      
| Rev | Line |  | 
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| [cb16fe] | 1 | /* | 
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|  | 2 | * VectorSet.hpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: Jun 2, 2010 | 
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|  | 5 | *      Author: crueger | 
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|  | 6 | */ | 
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|  | 7 |  | 
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|  | 8 | #ifndef VECTORSET_HPP_ | 
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|  | 9 | #define VECTORSET_HPP_ | 
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|  | 10 |  | 
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|  | 11 |  | 
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|  | 12 | #include <functional> | 
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|  | 13 | #include <algorithm> | 
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| [ec7f5c] | 14 | #include <limits> | 
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| [cb16fe] | 15 |  | 
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|  | 16 | /** | 
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|  | 17 | * A simple mixin to give any STL conforming structure fast Vector abilities | 
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|  | 18 | * | 
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|  | 19 | * TODO: make this work for maps | 
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|  | 20 | */ | 
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|  | 21 |  | 
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| [57f243] | 22 | #include "LinearAlgebra/Vector.hpp" | 
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| [ec7f5c] | 23 | #include <list> | 
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| [cb16fe] | 24 |  | 
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|  | 25 | // this tests, whether we actually have a Vector | 
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|  | 26 | template <class V> | 
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|  | 27 | struct is_vector{}; | 
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|  | 28 |  | 
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|  | 29 | template <> | 
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|  | 30 | struct is_vector<Vector>{ | 
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|  | 31 | typedef void wrong_type; | 
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|  | 32 | }; | 
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|  | 33 |  | 
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|  | 34 | template <class Set> | 
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|  | 35 | class VectorSet : public Set | 
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|  | 36 | { | 
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|  | 37 | // when our set carries something besides a vector this will produce an error | 
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|  | 38 | typedef typename is_vector<typename Set::value_type>::wrong_type check_for_vector; | 
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|  | 39 | public: | 
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|  | 40 | // typedefs for STL conforming structure | 
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|  | 41 | typedef typename Set::iterator iterator; | 
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|  | 42 | typedef typename Set::const_iterator const_iterator; | 
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|  | 43 |  | 
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|  | 44 | VectorSet(){} | 
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|  | 45 | virtual ~VectorSet(){} | 
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|  | 46 |  | 
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|  | 47 | /** | 
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|  | 48 | * translate all Vectors within this set by a specified amount | 
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|  | 49 | */ | 
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|  | 50 | void translate(const Vector &translater){ | 
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|  | 51 | // this is needed to allow template lookup | 
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| [ec7f5c] | 52 | transform(this->begin(),this->end(),this->begin(),std::bind1st(std::plus<Vector>(),translater)); | 
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|  | 53 | } | 
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|  | 54 |  | 
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|  | 55 | double minDistSquared(const Vector &point){ | 
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|  | 56 | if(!this->size()) | 
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|  | 57 | return std::numeric_limits<double>::infinity(); | 
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|  | 58 | std::list<double> helper; | 
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| [014475] | 59 | helper.resize(this->size()); | 
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| [ec7f5c] | 60 | transform(this->begin(),this->end(), | 
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|  | 61 | helper.begin(), | 
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|  | 62 | std::bind2nd(std::mem_fun_ref(&Vector::DistanceSquared),point)); | 
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|  | 63 | return *min_element(helper.begin(),helper.end()); | 
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| [cb16fe] | 64 | } | 
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|  | 65 | }; | 
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|  | 66 |  | 
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| [12cf773] | 67 | // allows simpler definition of VectorSets | 
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|  | 68 | #define VECTORSET(container_type) VectorSet<container_type<Vector> > | 
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|  | 69 |  | 
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| [cb16fe] | 70 | #endif /* VECTORSET_HPP_ */ | 
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