source: src/gslmatrix.hpp@ c6394d

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 c6394d was 1f61b6, checked in by Frederik Heber <heber@…>, 15 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
RevLine 
[fc3b67]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
[1f61b6]15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[fc3b67]20#include <gsl/gsl_matrix.h>
21
22/****************************************** forward declarations *****************************/
23
24class GSLMatrix;
25
26/********************************************** declarations *******************************/
27
28class GSLMatrix {
29 friend class LinearSystemOfEquations;
30
31public:
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();
[1f61b6]58 double Determinant();
[fc3b67]59
60 GSLMatrix& operator=(const GSLMatrix& rhs);
61
62private:
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.