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 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
|
File size:
1.8 KB
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[9fb860] | 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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[1f61b6] | 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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[b11d3b] | 20 | #include <iostream>
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[9fb860] | 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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[b11d3b] | 35 | GSLVector(const GSLVector & src);
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[9fb860] | 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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[b11d3b] | 40 | double Get(size_t m) const;
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[1f61b6] | 41 | void Set(size_t m, double x);
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[b11d3b] | 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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[9fb860] | 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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[b11d3b] | 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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[9fb860] | 59 | private:
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| 60 | gsl_vector *vector;
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| 61 |
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[b11d3b] | 62 | const size_t dimension;
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[9fb860] | 63 | };
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| 64 |
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[b11d3b] | 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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[9fb860] | 76 |
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| 77 |
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| 78 | #endif /* GSLVECTOR_HPP_ */
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