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
      
      
        
          | Last change
 on this file since b5c53d 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:
            1.9 KB | 
      
      
| Rev | Line |  | 
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| [9fb860] | 1 | /* | 
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|  | 2 | * gslvector.hpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: Jan 8, 2010 | 
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|  | 5 | *      Author: heber | 
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|  | 6 | */ | 
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|  | 7 |  | 
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|  | 8 | #ifndef GSLVECTOR_HPP_ | 
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|  | 9 | #define GSLVECTOR_HPP_ | 
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|  | 10 |  | 
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|  | 11 | using namespace std; | 
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|  | 12 |  | 
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|  | 13 | /*********************************************** includes ***********************************/ | 
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|  | 14 |  | 
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| [1f61b6] | 15 | // include config.h | 
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|  | 16 | #ifdef HAVE_CONFIG_H | 
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|  | 17 | #include <config.h> | 
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|  | 18 | #endif | 
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|  | 19 |  | 
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| [986ed3] | 20 | #include <iosfwd> | 
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| [9fb860] | 21 | #include <gsl/gsl_vector.h> | 
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|  | 22 |  | 
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|  | 23 | /****************************************** forward declarations *****************************/ | 
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|  | 24 |  | 
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|  | 25 | class GSLVector; | 
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| [0c7ed8] | 26 | class Vector; | 
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| [9fb860] | 27 |  | 
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|  | 28 | /********************************************** declarations *******************************/ | 
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|  | 29 |  | 
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|  | 30 | class GSLVector { | 
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|  | 31 | friend class LinearSystemOfEquations; | 
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|  | 32 |  | 
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|  | 33 | public: | 
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|  | 34 | GSLVector(size_t m); | 
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|  | 35 | GSLVector(const GSLVector * const src); | 
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| [b11d3b] | 36 | GSLVector(const GSLVector & src); | 
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| [9fb860] | 37 | ~GSLVector(); | 
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|  | 38 |  | 
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|  | 39 | // Accessing | 
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|  | 40 | void SetFromDoubleArray(double *x); | 
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| [0c7ed8] | 41 | void SetFromVector(Vector &v); | 
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| [b11d3b] | 42 | double Get(size_t m) const; | 
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| [1f61b6] | 43 | void Set(size_t m, double x); | 
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| [b11d3b] | 44 | double *Pointer(size_t m) const; | 
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|  | 45 | const double *const_Pointer(size_t m) const; | 
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|  | 46 | size_t GetDimension() const; | 
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| [9fb860] | 47 |  | 
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|  | 48 | // Initializing | 
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|  | 49 | void SetAll(double x); | 
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|  | 50 | void SetZero(); | 
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|  | 51 | int SetBasis(size_t m); | 
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|  | 52 |  | 
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|  | 53 | // Exchanging elements | 
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|  | 54 | int SwapElements(size_t i, size_t j); | 
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|  | 55 | int Reverse(); | 
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|  | 56 |  | 
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| [b11d3b] | 57 | // checking state | 
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|  | 58 | bool IsZero() const; | 
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|  | 59 | bool IsOne() const; | 
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|  | 60 |  | 
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| [9fb860] | 61 | private: | 
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|  | 62 | gsl_vector *vector; | 
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|  | 63 |  | 
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| [b11d3b] | 64 | const size_t dimension; | 
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| [9fb860] | 65 | }; | 
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|  | 66 |  | 
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| [b11d3b] | 67 | ostream & operator << (ostream& ost, const GSLVector &m); | 
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|  | 68 | bool operator==(const GSLVector& a, const GSLVector& b); | 
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|  | 69 | const GSLVector& operator+=(GSLVector& a, const GSLVector& b); | 
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|  | 70 | const GSLVector& operator-=(GSLVector& a, const GSLVector& b); | 
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|  | 71 | const GSLVector& operator*=(GSLVector& a, const double m); | 
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|  | 72 | GSLVector const operator*(const GSLVector& a, const double m); | 
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|  | 73 | GSLVector const operator*(const double m, const GSLVector& a); | 
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|  | 74 | GSLVector const operator+(const GSLVector& a, const GSLVector& b); | 
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|  | 75 | GSLVector const operator-(const GSLVector& a, const GSLVector& b); | 
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|  | 76 |  | 
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|  | 77 |  | 
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| [9fb860] | 78 |  | 
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|  | 79 |  | 
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|  | 80 | #endif /* GSLVECTOR_HPP_ */ | 
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