source: src/gslvector.hpp@ ba9f5b

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 ba9f5b was 0c7ed8, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Passed the internal gsl_vector structure from Vector to linearSystemOfEquations.
  • Property mode set to 100644
File size: 1.9 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;
26class Vector;
27
28/********************************************** declarations *******************************/
29
30class GSLVector {
31 friend class LinearSystemOfEquations;
32
33public:
34 GSLVector(size_t m);
35 GSLVector(const GSLVector * const src);
36 GSLVector(const GSLVector & src);
37 ~GSLVector();
38
39 // Accessing
40 void SetFromDoubleArray(double *x);
41 void SetFromVector(Vector &v);
42 double Get(size_t m) const;
43 void Set(size_t m, double x);
44 double *Pointer(size_t m) const;
45 const double *const_Pointer(size_t m) const;
46 size_t GetDimension() const;
47
48 // Initializing
49 void SetAll(double x);
50 void SetZero();
51 int SetBasis(size_t m);
52
53 // Exchanging elements
54 int SwapElements(size_t i, size_t j);
55 int Reverse();
56
57 // checking state
58 bool IsZero() const;
59 bool IsOne() const;
60
61private:
62 gsl_vector *vector;
63
64 const size_t dimension;
65};
66
67ostream & operator << (ostream& ost, const GSLVector &m);
68bool operator==(const GSLVector& a, const GSLVector& b);
69const GSLVector& operator+=(GSLVector& a, const GSLVector& b);
70const GSLVector& operator-=(GSLVector& a, const GSLVector& b);
71const GSLVector& operator*=(GSLVector& a, const double m);
72GSLVector const operator*(const GSLVector& a, const double m);
73GSLVector const operator*(const double m, const GSLVector& a);
74GSLVector const operator+(const GSLVector& a, const GSLVector& b);
75GSLVector const operator-(const GSLVector& a, const GSLVector& b);
76
77
78
79
80#endif /* GSLVECTOR_HPP_ */
Note: See TracBrowser for help on using the repository browser.