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 023971 was             1f61b6, checked in by Frederik Heber <heber@…>, 16 years ago | 
        
          | 
Inclusion of config.h was missing.
 
This caused a bug with GSL's inline function definition.
 
Signed-off-by: Frederik Heber <heber@tabletINS.(none)>
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.4 KB | 
      
      
| Line |  | 
|---|
| 1 | /* | 
|---|
| 2 | * gslmatrix.hpp | 
|---|
| 3 | * | 
|---|
| 4 | *  Created on: Jan 8, 2010 | 
|---|
| 5 | *      Author: heber | 
|---|
| 6 | */ | 
|---|
| 7 |  | 
|---|
| 8 | #ifndef GSLMATRIX_HPP_ | 
|---|
| 9 | #define GSLMATRIX_HPP_ | 
|---|
| 10 |  | 
|---|
| 11 | using namespace std; | 
|---|
| 12 |  | 
|---|
| 13 | /*********************************************** includes ***********************************/ | 
|---|
| 14 |  | 
|---|
| 15 | // include config.h | 
|---|
| 16 | #ifdef HAVE_CONFIG_H | 
|---|
| 17 | #include <config.h> | 
|---|
| 18 | #endif | 
|---|
| 19 |  | 
|---|
| 20 | #include <gsl/gsl_matrix.h> | 
|---|
| 21 |  | 
|---|
| 22 | /****************************************** forward declarations *****************************/ | 
|---|
| 23 |  | 
|---|
| 24 | class GSLMatrix; | 
|---|
| 25 |  | 
|---|
| 26 | /********************************************** declarations *******************************/ | 
|---|
| 27 |  | 
|---|
| 28 | class GSLMatrix { | 
|---|
| 29 | friend class LinearSystemOfEquations; | 
|---|
| 30 |  | 
|---|
| 31 | public: | 
|---|
| 32 | GSLMatrix(size_t m, size_t n); | 
|---|
| 33 | GSLMatrix(const GSLMatrix * const src); | 
|---|
| 34 | ~GSLMatrix(); | 
|---|
| 35 |  | 
|---|
| 36 | // Accessing | 
|---|
| 37 | void SetFromDoubleArray(double * x); | 
|---|
| 38 | double Get(size_t m, size_t n); | 
|---|
| 39 | void Set(size_t m, size_t n, double x); | 
|---|
| 40 | double *Pointer(size_t m, size_t n); | 
|---|
| 41 | const double *const_Pointer(size_t m, size_t n); | 
|---|
| 42 |  | 
|---|
| 43 | // Initializing | 
|---|
| 44 | void SetAll(double x); | 
|---|
| 45 | void SetZero(); | 
|---|
| 46 | void SetIdentity(); | 
|---|
| 47 |  | 
|---|
| 48 | // Exchanging elements | 
|---|
| 49 | bool SwapRows(size_t i, size_t j); | 
|---|
| 50 | bool SwapColumns(size_t i, size_t j); | 
|---|
| 51 | bool SwapRowColumn(size_t i, size_t j); | 
|---|
| 52 | bool Transpose(); | 
|---|
| 53 | bool IsNull(); | 
|---|
| 54 | bool IsPositive(); | 
|---|
| 55 | bool IsNegative(); | 
|---|
| 56 | bool IsNonNegative(); | 
|---|
| 57 | bool IsPositiveDefinite(); | 
|---|
| 58 | double Determinant(); | 
|---|
| 59 |  | 
|---|
| 60 | GSLMatrix& operator=(const GSLMatrix& rhs); | 
|---|
| 61 |  | 
|---|
| 62 | private: | 
|---|
| 63 | gsl_matrix *matrix; | 
|---|
| 64 |  | 
|---|
| 65 | size_t rows; | 
|---|
| 66 | size_t columns; | 
|---|
| 67 | }; | 
|---|
| 68 |  | 
|---|
| 69 |  | 
|---|
| 70 | #endif /* GSLMATRIX_HPP_ */ | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.