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 8e463e was             753f02, checked in by Tillmann Crueger <crueger@…>, 16 years ago | 
        
          | 
Removed Algebraic Hierachy from vector.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.8 KB | 
      
      
| Line |  | 
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| 1 | /* | 
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| 2 | * fast_functions.hpp | 
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| 3 | * | 
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| 4 | *  Created on: Apr 1, 2010 | 
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| 5 | *      Author: crueger | 
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| 6 | */ | 
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| 7 |  | 
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| 8 | #ifndef FAST_FUNCTIONS_HPP_ | 
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| 9 | #define FAST_FUNCTIONS_HPP_ | 
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| 10 |  | 
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| 11 | #include "defs.hpp" | 
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| 12 |  | 
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| 13 | /** | 
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| 14 | * !@file | 
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| 15 | * This file contains several functions that need to be very fast and which are inlined for this | 
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| 16 | * reason. | 
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| 17 | * | 
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| 18 | * Warning: do not forget inline keyword for functions in this file to avoid multiple definitions! | 
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| 19 | */ | 
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| 20 |  | 
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| 21 | /********************************* Functions ************************************************/ | 
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| 22 |  | 
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| 23 | /** hard-coded determinant of a 3x3 matrix. | 
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| 24 | * \param a[9] matrix | 
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| 25 | * \return \f$det(a)\f$ | 
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| 26 | */ | 
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| 27 | inline double RDET3(const double a[NDIM*NDIM]) | 
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| 28 | { | 
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| 29 | return ((a)[0]*(a)[4]*(a)[8] + (a)[3]*(a)[7]*(a)[2] + (a)[6]*(a)[1]*(a)[5] - (a)[2]*(a)[4]*(a)[6] - (a)[5]*(a)[7]*(a)[0] - (a)[8]*(a)[1]*(a)[3]); | 
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| 30 | }; | 
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| 31 |  | 
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| 32 | /** hard-coded determinant of a 2x2 matrix. | 
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| 33 | * \param a[4] matrix | 
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| 34 | * \return \f$det(a)\f$ | 
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| 35 | */ | 
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| 36 | inline double RDET2(const double a[4]) | 
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| 37 | { | 
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| 38 | return ((a[0])*(a[3])-(a[1])*(a[2])); | 
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| 39 | }; | 
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| 40 |  | 
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| 41 | /** hard-coded determinant of a 2x2 matrix. | 
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| 42 | * \param a0 (0,0) entry of matrix | 
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| 43 | * \param a1 (0,1) entry of matrix | 
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| 44 | * \param a2 (1,0) entry of matrix | 
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| 45 | * \param a3 (1,1) entry of matrix | 
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| 46 | * \return \f$det(a)\f$ | 
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| 47 | */ | 
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| 48 | inline double RDET2(const double a0, const double a1, const double a2, const double a3) | 
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| 49 | { | 
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| 50 | return ((a0)*(a3)-(a1)*(a2)); | 
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| 51 | }; | 
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| 52 |  | 
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| 53 | /** Returns the power of \a n with respect to \a base. | 
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| 54 | * \param base basis | 
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| 55 | * \param n power | 
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| 56 | * \return \f$base^n\f$ | 
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| 57 | */ | 
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| 58 | inline int pot(int base, int n) | 
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| 59 | { | 
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| 60 | int res = 1; | 
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| 61 | int j; | 
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| 62 | for (j=n;j--;) | 
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| 63 | res *= base; | 
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| 64 | return res; | 
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| 65 | }; | 
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| 66 |  | 
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| 67 | /*************************** Templatized functions ************************************/ | 
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| 68 |  | 
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| 69 | /** Flips two values. | 
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| 70 | * \param x first value | 
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| 71 | * \param y second value | 
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| 72 | */ | 
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| 73 | template <typename T> | 
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| 74 | inline void flip(T &x, T &y) | 
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| 75 | { | 
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| 76 | T tmp; | 
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| 77 | tmp = x; | 
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| 78 | x = y; | 
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| 79 | y = tmp; | 
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| 80 | }; | 
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| 81 |  | 
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| 82 | #endif /* FAST_FUNCTIONS_HPP_ */ | 
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