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        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
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        Added_ParseSaveFragmentResults
        AddingActions_SaveParseParticleParameters
        Adding_Graph_to_ChangeBondActions
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        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
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        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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        ChangingTestPorts
        ChemicalSpaceEvaluator
        CombiningParticlePotentialParsing
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
        Disabling_MemDebug
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        EmpiricalPotential_contain_HomologyGraph_documentation
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        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_BoundInBox_CenterInBox_MoleculeActions
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        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
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        Gui_Fixes
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        IndependentFragmentGrids_IndividualZeroInstances
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        IndependentFragmentGrids_Sole_NN_Calculation
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        stable
      
      
        
          | Last change
 on this file since 2a0a9e3 was             bbf1bd, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
Extended VectorContent class.
 VectorContent formerly has been just a structure to contain the gsl_vector
due to forward declaration reasons.
now VectorContent is a true wrapper to gsl_vector, i.e. all functionality
that is now specific to 3 dimensions has been shifted from GSLVector over to
VectorContent.
VectorContentView is preserved to allow for VectorContent as a view on a
row or column of a matrix.
changed and renamed unit test gslvectorunittest -> VectorContentUnitTest
GSLVector is not used anymore anywhere
one long-sough error was a missing assignment operator filled-in in a wrong
manner by the compiler for VectorContent.
 
Note that:
 gsl_vector is still used at many places
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.2 KB | 
      
      
| Rev | Line |  | 
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| [f60610] | 1 | /* | 
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|  | 2 | * linearsystemofequations.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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| [8dc761] | 8 | #ifndef LINEARSYSTEMSOFEQUATIONS_HPP | 
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|  | 9 | #define LINEARSYSTEMSOFEQUATIONS_HPP | 
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| [f60610] | 10 |  | 
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|  | 11 | /*********************************************** includes ***********************************/ | 
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|  | 12 |  | 
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| [1f61b6] | 13 | // include config.h | 
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|  | 14 | #ifdef HAVE_CONFIG_H | 
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|  | 15 | #include <config.h> | 
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|  | 16 | #endif | 
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|  | 17 |  | 
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| [f60610] | 18 | #include <gsl/gsl_linalg.h> | 
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|  | 19 |  | 
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|  | 20 | /****************************************** forward declarations *****************************/ | 
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|  | 21 |  | 
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|  | 22 | class Vector; | 
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| [0d4424] | 23 | class MatrixContent; | 
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| [bbf1bd] | 24 | class VectorContent; | 
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| [f60610] | 25 |  | 
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|  | 26 | /********************************************** declarations *******************************/ | 
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|  | 27 |  | 
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|  | 28 | /** Solver class for a linear system of equations in the form \f$A \cdot x = b\F$. | 
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|  | 29 | * | 
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|  | 30 | */ | 
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|  | 31 | class LinearSystemOfEquations { | 
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|  | 32 | public: | 
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|  | 33 | LinearSystemOfEquations(int n, int m); | 
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|  | 34 | ~LinearSystemOfEquations(); | 
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|  | 35 |  | 
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|  | 36 | // setting | 
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|  | 37 | void Setb(Vector *x); | 
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|  | 38 | void Setb(double *x); | 
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|  | 39 | void SetA(double *x); | 
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|  | 40 | bool SetSymmetric(bool symmetric); | 
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|  | 41 |  | 
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|  | 42 | // solving | 
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|  | 43 | bool GetSolutionAsArray(double *&array); | 
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|  | 44 | bool GetSolutionAsVector(Vector &v); | 
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|  | 45 |  | 
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| [bbf1bd] | 46 | VectorContent *b; | 
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|  | 47 | VectorContent *x; | 
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| [0d4424] | 48 | MatrixContent *A; | 
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| [f60610] | 49 |  | 
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|  | 50 | private: | 
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|  | 51 | bool Solve(); | 
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|  | 52 |  | 
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|  | 53 | int rows; | 
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|  | 54 | int columns; | 
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|  | 55 |  | 
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|  | 56 | bool IsSymmetric; | 
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|  | 57 | }; | 
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| [8dc761] | 58 |  | 
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|  | 59 | #endif /* LINEARSYSTEMSOFEQUATIONS_HPP */ | 
|---|
       
      
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