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 67c92b was             56f73b, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
Added config.h also to all header files, code check test ascertain this in the future.
 as we want to use config.h to pass stuff such as MEMDEBUG, NDEBUG,
LOG_OBSERVER, we have to make sure that it is present in each and every
file.
split up CodeChecks/testsuite.at: each test has its own .at file.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.4 KB | 
      
      
| Rev | Line |  | 
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| [0a4f7f] | 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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| [56f73b] | 11 | // include config.h | 
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|  | 12 | #ifdef HAVE_CONFIG_H | 
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|  | 13 | #include <config.h> | 
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|  | 14 | #endif | 
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|  | 15 |  | 
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|  | 16 |  | 
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| [e4fe8d] | 17 | #include "Helpers/defs.hpp" | 
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| [753f02] | 18 |  | 
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| [0a4f7f] | 19 | /** | 
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|  | 20 | * !@file | 
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|  | 21 | * This file contains several functions that need to be very fast and which are inlined for this | 
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|  | 22 | * reason. | 
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|  | 23 | * | 
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|  | 24 | * Warning: do not forget inline keyword for functions in this file to avoid multiple definitions! | 
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|  | 25 | */ | 
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|  | 26 |  | 
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|  | 27 | /********************************* Functions ************************************************/ | 
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|  | 28 |  | 
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|  | 29 | /** hard-coded determinant of a 3x3 matrix. | 
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|  | 30 | * \param a[9] matrix | 
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|  | 31 | * \return \f$det(a)\f$ | 
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|  | 32 | */ | 
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|  | 33 | inline double RDET3(const double a[NDIM*NDIM]) | 
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|  | 34 | { | 
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|  | 35 | 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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|  | 36 | }; | 
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|  | 37 |  | 
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|  | 38 | /** hard-coded determinant of a 2x2 matrix. | 
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|  | 39 | * \param a[4] matrix | 
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|  | 40 | * \return \f$det(a)\f$ | 
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|  | 41 | */ | 
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|  | 42 | inline double RDET2(const double a[4]) | 
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|  | 43 | { | 
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|  | 44 | return ((a[0])*(a[3])-(a[1])*(a[2])); | 
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|  | 45 | }; | 
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|  | 46 |  | 
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|  | 47 | /** hard-coded determinant of a 2x2 matrix. | 
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|  | 48 | * \param a0 (0,0) entry of matrix | 
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|  | 49 | * \param a1 (0,1) entry of matrix | 
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|  | 50 | * \param a2 (1,0) entry of matrix | 
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|  | 51 | * \param a3 (1,1) entry of matrix | 
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|  | 52 | * \return \f$det(a)\f$ | 
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|  | 53 | */ | 
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|  | 54 | inline double RDET2(const double a0, const double a1, const double a2, const double a3) | 
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|  | 55 | { | 
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|  | 56 | return ((a0)*(a3)-(a1)*(a2)); | 
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|  | 57 | }; | 
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|  | 58 |  | 
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|  | 59 |  | 
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|  | 60 | #endif /* FAST_FUNCTIONS_HPP_ */ | 
|---|
       
      
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