source: src/LinearAlgebra/MatrixContent.hpp@ cca9ef

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 cca9ef was cca9ef, checked in by Frederik Heber <heber@…>, 15 years ago

Renamed Matrix to RealSpaceMatrix.

  • class Matrix only represents 3x3 matrices, whereas we are now going to extend the class MatrixContent to contain arbritrary dimensions.
  • renamed class and file
  • Property mode set to 100644
File size: 2.8 KB
Line 
1/*
2 * MatrixContent.hpp
3 *
4 * Created on: Jul 2, 2010
5 * Author: crueger
6 */
7
8#ifndef MATRIXCONTENT_HPP_
9#define MATRIXCONTENT_HPP_
10
11/** MatrixContent is a wrapper for gsl_matrix.
12 *
13 * The GNU Scientific Library contaisn some very well written routines for
14 * linear algebra problems. However, it's syntax is C and hence it does not
15 * lend itself to readable written code, i.e. C = A * B, where A, B, and C
16 * are all matrices. Writing code this way is very convenient, concise and
17 * also in the same manner as one would type in MatLab.
18 * However, with C++ and its feature to overload functions and its operator
19 * functions such syntax is easy to create.
20 *
21 * Hence, this class is a C++ wrapper to gsl_matrix. There already some other
22 * libraries, however they fall short for the following reasons:
23 * -# gslwrap: not very well written and uses floats instead of doubles
24 * -# gslcpp: last change is from 2007 and only very few commits
25 * -# o2scl: basically, the same functionality as gsl only written in C++,
26 * however it uses GPLv3 license which is inconvenient for MoleCuilder.
27 *
28 * <h1>Howto use MatrixContent</h1>
29 *
30 * One should not use MatrixContent directly but either have it as a member
31 * variable in a specialized class or inherit from it.
32 *
33 */
34
35#include <gsl/gsl_matrix.h>
36
37class Vector;
38
39class MatrixContent
40{
41 friend Vector operator*(const MatrixContent &mat,const Vector &vec);
42 friend class RealSpaceMatrix;
43public:
44 MatrixContent(size_t rows, size_t columns);
45 MatrixContent(size_t rows, size_t columns, const double *src);
46 MatrixContent(gsl_matrix *&src);
47 MatrixContent(const MatrixContent &src);
48 MatrixContent(const MatrixContent *src);
49 ~MatrixContent();
50
51 // Accessing
52 double &at(size_t i, size_t j);
53 const double at(size_t i, size_t j) const;
54 void set(size_t i, size_t j, const double value);
55
56 // Transformations
57 MatrixContent transpose() const;
58 MatrixContent &transpose();
59 gsl_vector* transformToEigenbasis();
60
61 // Initializing
62 void setIdentity();
63 void setZero();
64
65 // Operators
66 MatrixContent &operator=(const MatrixContent &src);
67 const MatrixContent &operator+=(const MatrixContent &rhs);
68 const MatrixContent &operator-=(const MatrixContent &rhs);
69 const MatrixContent &operator*=(const MatrixContent &rhs);
70 const MatrixContent operator*(const MatrixContent &rhs) const;
71 const MatrixContent &operator*=(const double factor);
72 bool operator==(const MatrixContent &rhs) const;
73
74
75private:
76 gsl_matrix * content;
77 const size_t rows; // store for internal purposes
78 const size_t columns; // store for internal purposes
79};
80
81const MatrixContent operator*(const double factor,const MatrixContent& mat);
82const MatrixContent operator*(const MatrixContent &mat,const double factor);
83Vector operator*(const MatrixContent &mat,const Vector &vec);
84
85#endif /* MATRIXCONTENT_HPP_ */
Note: See TracBrowser for help on using the repository browser.