source: src/gslmatrix.hpp@ 3e50ff

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 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 3e50ff was fc3b67, checked in by Frederik Heber <heber@…>, 15 years ago

Wrapper class for gsl_matrix along with working Unit test.

  • new class GSLMatrix wraps all useful functions of the GSL library.
  • new unit tests GSLMatrixSymmetricUnitTest (symmetric case) and GSLMatrixUnitTest tests each part and is working.

Signed-off-by: Frederik Heber <heber@…>

  • Property mode set to 100644
File size: 1.3 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
11using namespace std;
12
13/*********************************************** includes ***********************************/
14
15#include <gsl/gsl_matrix.h>
16
17/****************************************** forward declarations *****************************/
18
19class GSLMatrix;
20
21/********************************************** declarations *******************************/
22
23class GSLMatrix {
24 friend class LinearSystemOfEquations;
25
26public:
27 GSLMatrix(size_t m, size_t n);
28 GSLMatrix(const GSLMatrix * const src);
29 ~GSLMatrix();
30
31 // Accessing
32 void SetFromDoubleArray(double * x);
33 double Get(size_t m, size_t n);
34 void Set(size_t m, size_t n, double x);
35 double *Pointer(size_t m, size_t n);
36 const double *const_Pointer(size_t m, size_t n);
37
38 // Initializing
39 void SetAll(double x);
40 void SetZero();
41 void SetIdentity();
42
43 // Exchanging elements
44 bool SwapRows(size_t i, size_t j);
45 bool SwapColumns(size_t i, size_t j);
46 bool SwapRowColumn(size_t i, size_t j);
47 bool Transpose();
48 bool IsNull();
49 bool IsPositive();
50 bool IsNegative();
51 bool IsNonNegative();
52 bool IsPositiveDefinite();
53
54 GSLMatrix& operator=(const GSLMatrix& rhs);
55
56private:
57 gsl_matrix *matrix;
58
59 size_t rows;
60 size_t columns;
61};
62
63
64#endif /* GSLMATRIX_HPP_ */
Note: See TracBrowser for help on using the repository browser.