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
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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 0e01b4 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@…>
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Property mode
set to
100644
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File size:
1.8 KB
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1 | /*
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2 | * gslvector.hpp
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3 | *
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4 | * Created on: Jan 8, 2010
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef GSLVECTOR_HPP_
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9 | #define GSLVECTOR_HPP_
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10 |
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11 | using namespace std;
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12 |
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13 | /*********************************************** includes ***********************************/
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14 |
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15 | // include config.h
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16 | #ifdef HAVE_CONFIG_H
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17 | #include <config.h>
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18 | #endif
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19 |
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20 | #include <iostream>
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21 | #include <gsl/gsl_vector.h>
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22 |
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23 | /****************************************** forward declarations *****************************/
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24 |
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25 | class GSLVector;
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26 |
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27 | /********************************************** declarations *******************************/
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28 |
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29 | class GSLVector {
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30 | friend class LinearSystemOfEquations;
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31 |
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32 | public:
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33 | GSLVector(size_t m);
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34 | GSLVector(const GSLVector * const src);
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35 | GSLVector(const GSLVector & src);
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36 | ~GSLVector();
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37 |
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38 | // Accessing
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39 | void SetFromDoubleArray(double *x);
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40 | double Get(size_t m) const;
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41 | void Set(size_t m, double x);
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42 | double *Pointer(size_t m) const;
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43 | const double *const_Pointer(size_t m) const;
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44 | size_t GetDimension() const;
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45 |
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46 | // Initializing
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47 | void SetAll(double x);
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48 | void SetZero();
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49 | int SetBasis(size_t m);
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50 |
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51 | // Exchanging elements
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52 | int SwapElements(size_t i, size_t j);
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53 | int Reverse();
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54 |
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55 | // checking state
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56 | bool IsZero() const;
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57 | bool IsOne() const;
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58 |
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59 | private:
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60 | gsl_vector *vector;
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61 |
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62 | const size_t dimension;
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63 | };
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64 |
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65 | ostream & operator << (ostream& ost, const GSLVector &m);
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66 | bool operator==(const GSLVector& a, const GSLVector& b);
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67 | const GSLVector& operator+=(GSLVector& a, const GSLVector& b);
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68 | const GSLVector& operator-=(GSLVector& a, const GSLVector& b);
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69 | const GSLVector& operator*=(GSLVector& a, const double m);
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70 | GSLVector const operator*(const GSLVector& a, const double m);
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71 | GSLVector const operator*(const double m, const GSLVector& a);
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72 | GSLVector const operator+(const GSLVector& a, const GSLVector& b);
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73 | GSLVector const operator-(const GSLVector& a, const GSLVector& b);
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74 |
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75 |
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76 |
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77 |
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78 | #endif /* GSLVECTOR_HPP_ */
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