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 9df680 was 56f73b, checked in by Frederik Heber <heber@…>, 14 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
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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 |
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| 17 | #include "Helpers/defs.hpp"
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| 18 |
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| 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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