source: src/gslvector.hpp@ 5f612ee

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 5f612ee was b11d3b, checked in by Frederik Heber <heber@…>, 15 years ago

Added operators and state checkers to GSLVector.

  • added operators +,-,*, +=, -=, *=, == and =
  • added IsZero() and IsOne().
  • gslvectorunittest extended with state and operator test.

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * gslvector.hpp
3 *
4 * Created on: Jan 8, 2010
5 * Author: heber
6 */
7
8#ifndef GSLVECTOR_HPP_
9#define GSLVECTOR_HPP_
10
11using namespace std;
12
13/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <iostream>
21#include <gsl/gsl_vector.h>
22
23/****************************************** forward declarations *****************************/
24
25class GSLVector;
26
27/********************************************** declarations *******************************/
28
29class GSLVector {
30 friend class LinearSystemOfEquations;
31
32public:
33 GSLVector(size_t m);
34 GSLVector(const GSLVector * const src);
35 GSLVector(const GSLVector & src);
36 ~GSLVector();
37
38 // Accessing
39 void SetFromDoubleArray(double *x);
40 double Get(size_t m) const;
41 void Set(size_t m, double x);
42 double *Pointer(size_t m) const;
43 const double *const_Pointer(size_t m) const;
44 size_t GetDimension() const;
45
46 // Initializing
47 void SetAll(double x);
48 void SetZero();
49 int SetBasis(size_t m);
50
51 // Exchanging elements
52 int SwapElements(size_t i, size_t j);
53 int Reverse();
54
55 // checking state
56 bool IsZero() const;
57 bool IsOne() const;
58
59private:
60 gsl_vector *vector;
61
62 const size_t dimension;
63};
64
65ostream & operator << (ostream& ost, const GSLVector &m);
66bool operator==(const GSLVector& a, const GSLVector& b);
67const GSLVector& operator+=(GSLVector& a, const GSLVector& b);
68const GSLVector& operator-=(GSLVector& a, const GSLVector& b);
69const GSLVector& operator*=(GSLVector& a, const double m);
70GSLVector const operator*(const GSLVector& a, const double m);
71GSLVector const operator*(const double m, const GSLVector& a);
72GSLVector const operator+(const GSLVector& a, const GSLVector& b);
73GSLVector const operator-(const GSLVector& a, const GSLVector& b);
74
75
76
77
78#endif /* GSLVECTOR_HPP_ */
Note: See TracBrowser for help on using the repository browser.