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 0a60ee was 71129f, checked in by Frederik Heber <heber@…>, 14 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()
|
-
Property mode
set to
100644
|
File size:
1.7 KB
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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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