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
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        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
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        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
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        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 b81f1c was             71129f, checked in by Frederik Heber <heber@…>, 15 years ago           | 
        
        
          | 
             
Removed inclusion of Helpers/...hpp from LinearAlgebra. 
 
- VectorContent needed replacing MYEPSILON by LINALG_MYEPSILON.
 - LINALG_MYEPSILON is now function (defines are ugly!) that returns
numeric_limits<double>::epsilon()
  
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100644
               
             
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            File size:
            1.7 KB
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| 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 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 | #include <cmath>
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| 17 | 
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| 18 | #include "LinearAlgebra/defs.hpp"
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| 19 | 
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| 20 | /**
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| 21 |  * !@file
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| 22 |  * This file contains several functions that need to be very fast and which are inlined for this
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| 23 |  * reason.
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| 24 |  *
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| 25 |  * Warning: do not forget inline keyword for functions in this file to avoid multiple definitions!
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| 26 |  */
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| 27 | 
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| 28 | typedef enum {
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| 29 |   Minus = -1,
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| 30 |   Zero = 0,
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| 31 |   Plus = +1
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| 32 | } sign_t;
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| 33 | 
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| 34 | 
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| 35 | /********************************* Functions ************************************************/
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| 36 | 
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| 37 | /** Gives numerical sign of some \a value.
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| 38 |  *
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| 39 |  * @param value to check
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| 40 |  * @return enumerated sign_t of value
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| 41 |  */
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| 42 | inline sign_t sign(double value)
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| 43 | {
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| 44 |   if(fabs(value)<LINALG_MYEPSILON()){
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| 45 |     return Zero;
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| 46 |   }
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| 47 |   if(value<0)
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| 48 |     return Minus;
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| 49 |   else
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| 50 |     return Plus;
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| 51 | }
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| 52 | 
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| 53 | 
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| 54 | /** hard-coded determinant of a 3x3 matrix.
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| 55 |  * \param a[9] matrix
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| 56 |  * \return \f$det(a)\f$
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| 57 |  */
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| 58 | inline double RDET3(const double a[NDIM*NDIM])
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| 59 | {
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| 60 |   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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| 61 | };
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| 62 | 
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| 63 | /** hard-coded determinant of a 2x2 matrix.
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| 64 |  * \param a[4] matrix
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| 65 |  * \return \f$det(a)\f$
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| 66 |  */
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| 67 | inline double RDET2(const double a[4])
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| 68 | {
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| 69 |   return ((a[0])*(a[3])-(a[1])*(a[2]));
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| 70 | };
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| 71 | 
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| 72 | /** hard-coded determinant of a 2x2 matrix.
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| 73 |  * \param a0 (0,0) entry of matrix
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| 74 |  * \param a1 (0,1) entry of matrix
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| 75 |  * \param a2 (1,0) entry of matrix
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| 76 |  * \param a3 (1,1) entry of matrix
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| 77 |  * \return \f$det(a)\f$
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| 78 |  */
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| 79 | inline double RDET2(const double a0, const double a1, const double a2, const double a3)
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| 80 | {
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| 81 |   return ((a0)*(a3)-(a1)*(a2));
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| 82 | };
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| 83 | 
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| 84 | 
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| 85 | #endif /* FAST_FUNCTIONS_HPP_ */
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