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 3839e5 was 1f61b6, checked in by Frederik Heber <heber@…>, 15 years ago |
Inclusion of config.h was missing.
This caused a bug with GSL's inline function definition.
Signed-off-by: Frederik Heber <heber@tabletINS.(none)>
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Property mode
set to
100644
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File size:
1.1 KB
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1 | /*
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2 | * linearsystemofequations.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 | using namespace std;
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9 |
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10 | /*********************************************** includes ***********************************/
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11 |
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12 | // include config.h
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13 | #ifdef HAVE_CONFIG_H
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14 | #include <config.h>
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15 | #endif
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16 |
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17 | #include <gsl/gsl_linalg.h>
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18 |
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19 | /****************************************** forward declarations *****************************/
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20 |
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21 | class Vector;
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22 | class GSLMatrix;
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23 | class GSLVector;
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24 |
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25 | /********************************************** declarations *******************************/
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26 |
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27 | /** Solver class for a linear system of equations in the form \f$A \cdot x = b\F$.
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28 | *
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29 | */
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30 | class LinearSystemOfEquations {
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31 | public:
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32 | LinearSystemOfEquations(int n, int m);
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33 | ~LinearSystemOfEquations();
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34 |
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35 | // setting
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36 | void Setb(Vector *x);
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37 | void Setb(double *x);
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38 | void SetA(double *x);
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39 | bool SetSymmetric(bool symmetric);
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40 |
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41 | // solving
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42 | bool GetSolutionAsArray(double *&array);
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43 | bool GetSolutionAsVector(Vector &v);
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44 |
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45 | GSLVector *b;
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46 | GSLVector *x;
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47 | GSLMatrix *A;
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48 |
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49 | private:
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50 | bool Solve();
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51 |
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52 | int rows;
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53 | int columns;
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54 |
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55 | bool IsSymmetric;
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56 | };
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