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
        Candidate_v1.7.0
        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 95c0ab was             57f243, checked in by Frederik Heber <heber@…>, 15 years ago           | 
        
        
          | 
             
Created libMolecuilderLinearAlgebra. 
 
- is shared.
 - contains the following classes: Line, Plane, Space, Vector, Matrix, gslvector, gslmatrix, linearsystemofequations
 - had to change include path almost everywhere
 - change linkin in src/ and src/unittests/Makefile.am
  
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 set to                 
100644
               
             
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          | 
            File size:
            1.7 KB
           | 
        
      
      
| Line |   | 
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| 1 | /*
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| 2 |  * VectorSet.hpp
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| 3 |  *
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| 4 |  *  Created on: Jun 2, 2010
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| 5 |  *      Author: crueger
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| 6 |  */
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| 7 | 
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| 8 | #ifndef VECTORSET_HPP_
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| 9 | #define VECTORSET_HPP_
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| 10 | 
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| 11 | 
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| 12 | #include <functional>
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| 13 | #include <algorithm>
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| 14 | #include <limits>
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| 15 | 
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| 16 | /**
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| 17 |  * A simple mixin to give any STL conforming structure fast Vector abilities
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| 18 |  *
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| 19 |  * TODO: make this work for maps
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| 20 |  */
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| 21 | 
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| 22 | #include "LinearAlgebra/Vector.hpp"
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| 23 | #include <list>
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| 24 | 
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| 25 | // this tests, whether we actually have a Vector
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| 26 | template <class V>
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| 27 | struct is_vector{};
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| 28 | 
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| 29 | template <>
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| 30 | struct is_vector<Vector>{
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| 31 |   typedef void wrong_type;
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| 32 | };
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| 33 | 
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| 34 | template <class Set>
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| 35 | class VectorSet : public Set
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| 36 | {
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| 37 |   // when our set carries something besides a vector this will produce an error
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| 38 |   typedef typename is_vector<typename Set::value_type>::wrong_type check_for_vector;
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| 39 | public:
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| 40 |   // typedefs for STL conforming structure
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| 41 |   typedef typename Set::iterator iterator;
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| 42 |   typedef typename Set::const_iterator const_iterator;
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| 43 | 
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| 44 |   VectorSet(){}
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| 45 |   virtual ~VectorSet(){}
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| 46 | 
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| 47 |   /**
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| 48 |    * translate all Vectors within this set by a specified amount
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| 49 |    */
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| 50 |   void translate(const Vector &translater){
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| 51 |     // this is needed to allow template lookup
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| 52 |     transform(this->begin(),this->end(),this->begin(),std::bind1st(std::plus<Vector>(),translater));
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| 53 |   }
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| 54 | 
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| 55 |   double minDistSquared(const Vector &point){
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| 56 |     if(!this->size())
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| 57 |       return std::numeric_limits<double>::infinity();
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| 58 |     std::list<double> helper;
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| 59 |     helper.resize(this->size());
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| 60 |     transform(this->begin(),this->end(),
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| 61 |               helper.begin(),
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| 62 |               std::bind2nd(std::mem_fun_ref(&Vector::DistanceSquared),point));
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| 63 |     return *min_element(helper.begin(),helper.end());
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| 64 |   }
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| 65 | };
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| 66 | 
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| 67 | // allows simpler definition of VectorSets
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| 68 | #define VECTORSET(container_type) VectorSet<container_type<Vector> >
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| 69 | 
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| 70 | #endif /* VECTORSET_HPP_ */
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